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ARIES-data

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chemistry
enzyme
reaction-site-prediction
grover
esmc
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ARIES-data / example_data /inputs.csv
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xuan-liu
Recreate ARIES reaction and model-ready data
93d3c6a verified
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14.2 kB
example_id,substrate_id,substrate_name,canonical_substrate_smiles,mapped_substrate_smiles,enzyme,accession,enzyme_sequence,site_template_smarts,eligible_atom_indices
Sub_A__PrnA,Sub A,Anthranilic acid,Nc1ccccc1C(=O)O,Nc1ccccc1C(=O)O,PrnA,P95480,MNKPIKNIVIVGGGTAGWMAASYLVRALQQQANITLIESAAIPRIGVGEATIPSLQKVFFDFLGIPEREWMPQVNGAFKAAIKFVNWRKSPDPSRDDHFYHLFGNVPNCDGVPLTHYWLRKREQGFQQPMEYACYPQPGALDGKLAPCLSDGTRQMSHAWHFDAHLVADFLKRWAVERGVNRVVDEVVDVRLNNRGYISNLLTKEGRTLEADLFIDCSGMRGLLINQALKEPFIDMSDYLLCDSAVASAVPNDDARDGVEPYTSSIAMNSGWTWKIPMLGRFGSGYVFSSHFTSRDQATADFLKLWGLSDNQPLNQIKFRVGRNKRAWVNNCVSIGLSSCFLEPLESTGIYFIYAALYQLVKHFPDTSFDPRLSDAFNAEIVHMFDDCRDFVQAHYFTTSRDDTPFWLANRHDLRLSDAIKEKVQRYKAGLPLTTTSFDDSTYYETFDYEFKNFWLNGNYYCIFAGLGMLPDRSLPLLQHRPESIEKAEAMFASIRREAERLRTSLPTNYDYLRSLRDGDAGLSRGQRGPKLAAQESL,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[2, 3, 4, 5]"
Sub_A__PyrH,Sub A,Anthranilic acid,Nc1ccccc1C(=O)O,Nc1ccccc1C(=O)O,PyrH,A4D0H5,MIRSVVIVGGGTAGWMTASYLKAAFDDRIDVTLVESGNVRRIGVGEATFSTVRHFFDYLGLDEREWLPRCAGGYKLGIRFENWSEPGEYFYHPFERLRVVDGFNMAEWWLAVGDRRTSFSEACYLTHRLCEAKRAPRMLDGSLFASQVDESLGRSTLAEQRAQFPYAYHFDADEVARYLSEYAIARGVRHVVDDVQHVGQDERGWISGVHTKQHGEISGDLFVDCTGFRGLLINQTLGGRFQSFSDVLPNNRAVALRVPRENDEDMRPYTTATAMSAGWMWTIPLFKRDGNGYVYSDEFISPEEAERELRSTVAPGRDDLEANHIQMRIGRNERTWINNCVAVGLSAAFVEPLESTGIFFIQHAIEQLVKHFPGERWDPVLISAYNERMAHMVDGVKEFLVLHYKGAQREDTPYWKAAKTRAMPDGLARKLELSASHLLDEQTIYPYYHGFETYSWITMNLGLGIVPERPRPALLHMDPAPALAEFERLRREGDELIAALPSCYEYLASIQ,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[2, 3, 4, 5]"
Sub_A__BorH,Sub A,Anthranilic acid,Nc1ccccc1C(=O)O,Nc1ccccc1C(=O)O,BorH,M9QSI0,MDNRINRIVILGGGTAGWMTASYLAKALGDTVTITLLEAPAIGRIGVGEATVPNLQRVFFDFLGLREEEWMPECNAAFKTAVKFINWRTPGPGEAKARTIDGRPDHFYHPFGLLPEHGQVPLSHYWAYNRAAGTTDEPFDYACFAETAAMDAVRAPKWLDGRPATRYAWHFDAHLVAEFLRRHATERLNVEHVQGEMQQVLRDERGFITALRTVEGRDLEGDLFIDCSGFRGLLINKAMEEPFIDMNDQLLCNRAVATAIKHDDDAHGVEPYTSAIAMRSGWSWKIPMLGRFGTGYVYSSRFAEKDEATLDFCRMWGLDPENTPLNQVAFRVGRNRRAWVKNCVSIGLASCFLEPLESTGIYFITAAIYQLTQHFPDRTFALALSDAFNHEIEAMFDDTRDFIQAHFYVSPRTDTPFWKANKDLHLPEQMREKIAMYKAGLPINAPVTDESTYYGRFEAEFRNFWTNGSYYCIFAGLGLRPDNPLPMLRHRPEQVREAQALFAGVKDKQRELVETLPSNLEFLRSLHGK,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[2, 3, 4, 5]"
Sub_A__ThaL,Sub A,Anthranilic acid,Nc1ccccc1C(=O)O,Nc1ccccc1C(=O)O,ThaL,A1E280,MDNRIKTVVILGGGTAGWMTAAYLGKALQNTVKIVVLEAPTIPRIGVGEATVPNLQRAFFDYLGIPEEEWMRECNASYKMAVKFINWRTPGEGSPDPRTLDDGHTDTFHHPFGLLPSADQIPLSHYWAAKRLQGETDENFDEACFADTAIMNAKKAPRFLDMRRATNYAWHFDASKVAAFLRNFAVTKQAVEHVEDEMTEVLTDERGFITALRTKSGRILQGDLFVDCSGFRGLLINKAMEEPFIDMSDHLLCNSAVATAVPHDDEKNGVEPYTSSIAMEAGWTWKIPMLGRFGSGHVYSDHFATQDEATLAFSKLWGLDPDNTEFNHVRFRVGRNRRAWVRNCVSVGLASCFVEPLESSGIYFIYAAIHMLAKHFPDKTFDKVLVDRFNREIEEMFDDTRDFLQAHYYFSPRVDTPFWRANKELKLADSIKDKVETYRAGLPVNLPVTDEGTYYGNFEAEFRNFWTNGSYYCIFAGLGLMPRNPLPALAYKPQSIAEAELLFADVKRKGDTLVESLPSTYDLLRQLHGAS,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[2, 3, 4, 5]"
Sub_A__BrvH,Sub A,Anthranilic acid,Nc1ccccc1C(=O)O,Nc1ccccc1C(=O)O,BrvH,B4WBL8,MDEIDDPRIRSVVIVGGGTAGWMTAAALVQHFRTAPLKITVVESSDIGTIGVGEATIPTIRRFYGQLGLRDDDVMRATQATCKLGIRFLDWSGPGSDFIHPFGLYGQDVKGIGFHHYWLKQRRAGDAAPLAAYSLGAALAAGGKFTLPSPHPPSQLSVFDWALHLDAGLFAQHLRAYAEAGGCARIDARIRSVELRPEDGFVRALTLDDGREVEGDLFVDCSGFKGLVIGEALGVGFEDWGRWLPCDAAYAVQSENRPGDAPAPFTRVTARSAGWQWGIPLRHRAGNGLVFSSAHLSDDQALAELMPHLLGDPLTEPRRIPFRPGRRSQAWAKNCVAIGLSSGFLEPLESTSIALIETGIERLKALFPDRRFAQPILDEFNDQTAREMERVRDFIILHYKLNRRTDTDFWRDCREMPVPETLERKIALWTARGQFVRYRWEMFHPASWLAIYDGFGLYPDHHDPAVDAMDPAYLARSLAEMRANIADLVARTPEHAQFLAGLDPAASAA,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[2, 3, 4, 5]"
Sub_A__PltM,Sub A,Anthranilic acid,Nc1ccccc1C(=O)O,Nc1ccccc1C(=O)O,PltM,Q4KCZ3,MNQYDVIIIGSGIAGALTGAVLAKSGLNVLILDSAQHPRFSVGEAATPESGFLLRLLSKRFDIPEIAYLSHPDKIIQHVGSSACGIKLGFSFAWHQENAPSSPDHLVAPPLKVPEAHLFRQDIDYFALMIALKHGAESRQNIKIESISLNDDGVEVALSNAAPVKAAFIIDAAAQGSPLSRQLGLRTTEGLATDTCSFFTHMLNVKSYEDALAPLSRTRSPIELFKSTLHHIFEEGWLWVIPFNNHPQGTNQLCSIGFQFNNAKYRPTEAPEIEFRKLLKKYPAIGEHFKDAVNAREWIYAPRINYRSVQNVGDRFCLLPQATGFIDPLFSRGLITTFESILRLAPKVLDAARSNRWQREQFIEVERHCLNAVATNDQLVSCSYEAFSDFHLWNVWHRVWLSGSNLGSAFLQKLLHDLEHSGDARQFDAALEAVRFPGCLSLDSPAYESLFRQSCQVMQQAREQARPVAETANALHELIKEHEAELLPLGYSRISNRFILKV,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[2, 3, 4, 5]"
Sub_A__Th-Hal,Sub A,Anthranilic acid,Nc1ccccc1C(=O)O,Nc1ccccc1C(=O)O,Th-Hal,A0A1L1QK36,LNNVVIVGGGTAGWMTASYLKAAFGDRIDITLVESGHIGAVGVGEATFSDIRHFFEFLGLKEKDWMPACNATYKLAVRFENWREKGHYFYHPFEQMRSVNGFPLTDWWLKQGPTDRFDKDCFVMASVIDAGLSPRHQDGTLIDQPFDEGADEMQGLTMSEHQGKTQFPYAYQFEAALLAKYLTKYSVERGVKHIVDDVREVSLDDRGWITGVRTGEHGDLTGDLFIDCTGFRGLLLNQALEEPFISYQDTLPNDSAVALQVPMDMERRGILPCTTATAQDAGWIWTIPLTGRVGTGYVYAKDYLSPEEAERTLREFVGPAAADVEANHIRMRIGRSRNSWVKNCVAIGLSSGFVEPLESTGIFFIHHAIEQLVKNFPAADWNSMHRDLYNSAVSHVMDGVREFLVLHYVAAKRNDTQYWRDTKTRKIPDSLAERIEKWKVQLPDSETVYPYYHGLPPYSYMCILLGMGGIELKPSPALALADGGAAQREFEQIRNKTQRLTEVLPKAYDYFTQ,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[2, 3, 4, 5]"
Sub_B__PrnA,Sub B,4-Hydroxybenzoic acid,O=C(O)c1ccc(O)cc1,O=C(O)c1ccc(O)cc1,PrnA,P95480,MNKPIKNIVIVGGGTAGWMAASYLVRALQQQANITLIESAAIPRIGVGEATIPSLQKVFFDFLGIPEREWMPQVNGAFKAAIKFVNWRKSPDPSRDDHFYHLFGNVPNCDGVPLTHYWLRKREQGFQQPMEYACYPQPGALDGKLAPCLSDGTRQMSHAWHFDAHLVADFLKRWAVERGVNRVVDEVVDVRLNNRGYISNLLTKEGRTLEADLFIDCSGMRGLLINQALKEPFIDMSDYLLCDSAVASAVPNDDARDGVEPYTSSIAMNSGWTWKIPMLGRFGSGYVFSSHFTSRDQATADFLKLWGLSDNQPLNQIKFRVGRNKRAWVNNCVSIGLSSCFLEPLESTGIYFIYAALYQLVKHFPDTSFDPRLSDAFNAEIVHMFDDCRDFVQAHYFTTSRDDTPFWLANRHDLRLSDAIKEKVQRYKAGLPLTTTSFDDSTYYETFDYEFKNFWLNGNYYCIFAGLGMLPDRSLPLLQHRPESIEKAEAMFASIRREAERLRTSLPTNYDYLRSLRDGDAGLSRGQRGPKLAAQESL,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[4, 5, 8, 9]"
Sub_B__PyrH,Sub B,4-Hydroxybenzoic acid,O=C(O)c1ccc(O)cc1,O=C(O)c1ccc(O)cc1,PyrH,A4D0H5,MIRSVVIVGGGTAGWMTASYLKAAFDDRIDVTLVESGNVRRIGVGEATFSTVRHFFDYLGLDEREWLPRCAGGYKLGIRFENWSEPGEYFYHPFERLRVVDGFNMAEWWLAVGDRRTSFSEACYLTHRLCEAKRAPRMLDGSLFASQVDESLGRSTLAEQRAQFPYAYHFDADEVARYLSEYAIARGVRHVVDDVQHVGQDERGWISGVHTKQHGEISGDLFVDCTGFRGLLINQTLGGRFQSFSDVLPNNRAVALRVPRENDEDMRPYTTATAMSAGWMWTIPLFKRDGNGYVYSDEFISPEEAERELRSTVAPGRDDLEANHIQMRIGRNERTWINNCVAVGLSAAFVEPLESTGIFFIQHAIEQLVKHFPGERWDPVLISAYNERMAHMVDGVKEFLVLHYKGAQREDTPYWKAAKTRAMPDGLARKLELSASHLLDEQTIYPYYHGFETYSWITMNLGLGIVPERPRPALLHMDPAPALAEFERLRREGDELIAALPSCYEYLASIQ,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[4, 5, 8, 9]"
Sub_B__BorH,Sub B,4-Hydroxybenzoic acid,O=C(O)c1ccc(O)cc1,O=C(O)c1ccc(O)cc1,BorH,M9QSI0,MDNRINRIVILGGGTAGWMTASYLAKALGDTVTITLLEAPAIGRIGVGEATVPNLQRVFFDFLGLREEEWMPECNAAFKTAVKFINWRTPGPGEAKARTIDGRPDHFYHPFGLLPEHGQVPLSHYWAYNRAAGTTDEPFDYACFAETAAMDAVRAPKWLDGRPATRYAWHFDAHLVAEFLRRHATERLNVEHVQGEMQQVLRDERGFITALRTVEGRDLEGDLFIDCSGFRGLLINKAMEEPFIDMNDQLLCNRAVATAIKHDDDAHGVEPYTSAIAMRSGWSWKIPMLGRFGTGYVYSSRFAEKDEATLDFCRMWGLDPENTPLNQVAFRVGRNRRAWVKNCVSIGLASCFLEPLESTGIYFITAAIYQLTQHFPDRTFALALSDAFNHEIEAMFDDTRDFIQAHFYVSPRTDTPFWKANKDLHLPEQMREKIAMYKAGLPINAPVTDESTYYGRFEAEFRNFWTNGSYYCIFAGLGLRPDNPLPMLRHRPEQVREAQALFAGVKDKQRELVETLPSNLEFLRSLHGK,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[4, 5, 8, 9]"
Sub_B__ThaL,Sub B,4-Hydroxybenzoic acid,O=C(O)c1ccc(O)cc1,O=C(O)c1ccc(O)cc1,ThaL,A1E280,MDNRIKTVVILGGGTAGWMTAAYLGKALQNTVKIVVLEAPTIPRIGVGEATVPNLQRAFFDYLGIPEEEWMRECNASYKMAVKFINWRTPGEGSPDPRTLDDGHTDTFHHPFGLLPSADQIPLSHYWAAKRLQGETDENFDEACFADTAIMNAKKAPRFLDMRRATNYAWHFDASKVAAFLRNFAVTKQAVEHVEDEMTEVLTDERGFITALRTKSGRILQGDLFVDCSGFRGLLINKAMEEPFIDMSDHLLCNSAVATAVPHDDEKNGVEPYTSSIAMEAGWTWKIPMLGRFGSGHVYSDHFATQDEATLAFSKLWGLDPDNTEFNHVRFRVGRNRRAWVRNCVSVGLASCFVEPLESSGIYFIYAAIHMLAKHFPDKTFDKVLVDRFNREIEEMFDDTRDFLQAHYYFSPRVDTPFWRANKELKLADSIKDKVETYRAGLPVNLPVTDEGTYYGNFEAEFRNFWTNGSYYCIFAGLGLMPRNPLPALAYKPQSIAEAELLFADVKRKGDTLVESLPSTYDLLRQLHGAS,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[4, 5, 8, 9]"
Sub_B__BrvH,Sub B,4-Hydroxybenzoic acid,O=C(O)c1ccc(O)cc1,O=C(O)c1ccc(O)cc1,BrvH,B4WBL8,MDEIDDPRIRSVVIVGGGTAGWMTAAALVQHFRTAPLKITVVESSDIGTIGVGEATIPTIRRFYGQLGLRDDDVMRATQATCKLGIRFLDWSGPGSDFIHPFGLYGQDVKGIGFHHYWLKQRRAGDAAPLAAYSLGAALAAGGKFTLPSPHPPSQLSVFDWALHLDAGLFAQHLRAYAEAGGCARIDARIRSVELRPEDGFVRALTLDDGREVEGDLFVDCSGFKGLVIGEALGVGFEDWGRWLPCDAAYAVQSENRPGDAPAPFTRVTARSAGWQWGIPLRHRAGNGLVFSSAHLSDDQALAELMPHLLGDPLTEPRRIPFRPGRRSQAWAKNCVAIGLSSGFLEPLESTSIALIETGIERLKALFPDRRFAQPILDEFNDQTAREMERVRDFIILHYKLNRRTDTDFWRDCREMPVPETLERKIALWTARGQFVRYRWEMFHPASWLAIYDGFGLYPDHHDPAVDAMDPAYLARSLAEMRANIADLVARTPEHAQFLAGLDPAASAA,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[4, 5, 8, 9]"
Sub_B__PltM,Sub B,4-Hydroxybenzoic acid,O=C(O)c1ccc(O)cc1,O=C(O)c1ccc(O)cc1,PltM,Q4KCZ3,MNQYDVIIIGSGIAGALTGAVLAKSGLNVLILDSAQHPRFSVGEAATPESGFLLRLLSKRFDIPEIAYLSHPDKIIQHVGSSACGIKLGFSFAWHQENAPSSPDHLVAPPLKVPEAHLFRQDIDYFALMIALKHGAESRQNIKIESISLNDDGVEVALSNAAPVKAAFIIDAAAQGSPLSRQLGLRTTEGLATDTCSFFTHMLNVKSYEDALAPLSRTRSPIELFKSTLHHIFEEGWLWVIPFNNHPQGTNQLCSIGFQFNNAKYRPTEAPEIEFRKLLKKYPAIGEHFKDAVNAREWIYAPRINYRSVQNVGDRFCLLPQATGFIDPLFSRGLITTFESILRLAPKVLDAARSNRWQREQFIEVERHCLNAVATNDQLVSCSYEAFSDFHLWNVWHRVWLSGSNLGSAFLQKLLHDLEHSGDARQFDAALEAVRFPGCLSLDSPAYESLFRQSCQVMQQAREQARPVAETANALHELIKEHEAELLPLGYSRISNRFILKV,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[4, 5, 8, 9]"
Sub_C__PyrH,Sub C,Tryptophan (user-specified stereochemistry),N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,PyrH,A4D0H5,MIRSVVIVGGGTAGWMTASYLKAAFDDRIDVTLVESGNVRRIGVGEATFSTVRHFFDYLGLDEREWLPRCAGGYKLGIRFENWSEPGEYFYHPFERLRVVDGFNMAEWWLAVGDRRTSFSEACYLTHRLCEAKRAPRMLDGSLFASQVDESLGRSTLAEQRAQFPYAYHFDADEVARYLSEYAIARGVRHVVDDVQHVGQDERGWISGVHTKQHGEISGDLFVDCTGFRGLLINQTLGGRFQSFSDVLPNNRAVALRVPRENDEDMRPYTTATAMSAGWMWTIPLFKRDGNGYVYSDEFISPEEAERELRSTVAPGRDDLEANHIQMRIGRNERTWINNCVAVGLSAAFVEPLESTGIFFIQHAIEQLVKHFPGERWDPVLISAYNERMAHMVDGVKEFLVLHYKGAQREDTPYWKAAKTRAMPDGLARKLELSASHLLDEQTIYPYYHGFETYSWITMNLGLGIVPERPRPALLHMDPAPALAEFERLRREGDELIAALPSCYEYLASIQ,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[4, 7, 8, 9, 10]"
Sub_C__BorH,Sub C,Tryptophan (user-specified stereochemistry),N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,BorH,M9QSI0,MDNRINRIVILGGGTAGWMTASYLAKALGDTVTITLLEAPAIGRIGVGEATVPNLQRVFFDFLGLREEEWMPECNAAFKTAVKFINWRTPGPGEAKARTIDGRPDHFYHPFGLLPEHGQVPLSHYWAYNRAAGTTDEPFDYACFAETAAMDAVRAPKWLDGRPATRYAWHFDAHLVAEFLRRHATERLNVEHVQGEMQQVLRDERGFITALRTVEGRDLEGDLFIDCSGFRGLLINKAMEEPFIDMNDQLLCNRAVATAIKHDDDAHGVEPYTSAIAMRSGWSWKIPMLGRFGTGYVYSSRFAEKDEATLDFCRMWGLDPENTPLNQVAFRVGRNRRAWVKNCVSIGLASCFLEPLESTGIYFITAAIYQLTQHFPDRTFALALSDAFNHEIEAMFDDTRDFIQAHFYVSPRTDTPFWKANKDLHLPEQMREKIAMYKAGLPINAPVTDESTYYGRFEAEFRNFWTNGSYYCIFAGLGLRPDNPLPMLRHRPEQVREAQALFAGVKDKQRELVETLPSNLEFLRSLHGK,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[4, 7, 8, 9, 10]"
Sub_C__ThaL,Sub C,Tryptophan (user-specified stereochemistry),N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,ThaL,A1E280,MDNRIKTVVILGGGTAGWMTAAYLGKALQNTVKIVVLEAPTIPRIGVGEATVPNLQRAFFDYLGIPEEEWMRECNASYKMAVKFINWRTPGEGSPDPRTLDDGHTDTFHHPFGLLPSADQIPLSHYWAAKRLQGETDENFDEACFADTAIMNAKKAPRFLDMRRATNYAWHFDASKVAAFLRNFAVTKQAVEHVEDEMTEVLTDERGFITALRTKSGRILQGDLFVDCSGFRGLLINKAMEEPFIDMSDHLLCNSAVATAVPHDDEKNGVEPYTSSIAMEAGWTWKIPMLGRFGSGHVYSDHFATQDEATLAFSKLWGLDPDNTEFNHVRFRVGRNRRAWVRNCVSVGLASCFVEPLESSGIYFIYAAIHMLAKHFPDKTFDKVLVDRFNREIEEMFDDTRDFLQAHYYFSPRVDTPFWRANKELKLADSIKDKVETYRAGLPVNLPVTDEGTYYGNFEAEFRNFWTNGSYYCIFAGLGLMPRNPLPALAYKPQSIAEAELLFADVKRKGDTLVESLPSTYDLLRQLHGAS,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[4, 7, 8, 9, 10]"
Sub_C__Th-Hal,Sub C,Tryptophan (user-specified stereochemistry),N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,Th-Hal,A0A1L1QK36,LNNVVIVGGGTAGWMTASYLKAAFGDRIDITLVESGHIGAVGVGEATFSDIRHFFEFLGLKEKDWMPACNATYKLAVRFENWREKGHYFYHPFEQMRSVNGFPLTDWWLKQGPTDRFDKDCFVMASVIDAGLSPRHQDGTLIDQPFDEGADEMQGLTMSEHQGKTQFPYAYQFEAALLAKYLTKYSVERGVKHIVDDVREVSLDDRGWITGVRTGEHGDLTGDLFIDCTGFRGLLLNQALEEPFISYQDTLPNDSAVALQVPMDMERRGILPCTTATAQDAGWIWTIPLTGRVGTGYVYAKDYLSPEEAERTLREFVGPAAADVEANHIRMRIGRSRNSWVKNCVAIGLSSGFVEPLESTGIFFIHHAIEQLVKNFPAADWNSMHRDLYNSAVSHVMDGVREFLVLHYVAAKRNDTQYWRDTKTRKIPDSLAERIEKWKVQLPDSETVYPYYHGLPPYSYMCILLGMGGIELKPSPALALADGGAAQREFEQIRNKTQRLTEVLPKAYDYFTQ,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[4, 7, 8, 9, 10]"
Sub_C__PrnA,Sub C,Tryptophan (user-specified stereochemistry),N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,PrnA,P95480,MNKPIKNIVIVGGGTAGWMAASYLVRALQQQANITLIESAAIPRIGVGEATIPSLQKVFFDFLGIPEREWMPQVNGAFKAAIKFVNWRKSPDPSRDDHFYHLFGNVPNCDGVPLTHYWLRKREQGFQQPMEYACYPQPGALDGKLAPCLSDGTRQMSHAWHFDAHLVADFLKRWAVERGVNRVVDEVVDVRLNNRGYISNLLTKEGRTLEADLFIDCSGMRGLLINQALKEPFIDMSDYLLCDSAVASAVPNDDARDGVEPYTSSIAMNSGWTWKIPMLGRFGSGYVFSSHFTSRDQATADFLKLWGLSDNQPLNQIKFRVGRNKRAWVNNCVSIGLSSCFLEPLESTGIYFIYAALYQLVKHFPDTSFDPRLSDAFNAEIVHMFDDCRDFVQAHYFTTSRDDTPFWLANRHDLRLSDAIKEKVQRYKAGLPLTTTSFDDSTYYETFDYEFKNFWLNGNYYCIFAGLGMLPDRSLPLLQHRPESIEKAEAMFASIRREAERLRTSLPTNYDYLRSLRDGDAGLSRGQRGPKLAAQESL,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[4, 7, 8, 9, 10]"
Sub_D__BorH,Sub D,3-Bromo-4-hydroxybenzoic acid,O=C(O)c1ccc(O)c(Br)c1,O=C(O)c1ccc(O)c(Br)c1,BorH,M9QSI0,MDNRINRIVILGGGTAGWMTASYLAKALGDTVTITLLEAPAIGRIGVGEATVPNLQRVFFDFLGLREEEWMPECNAAFKTAVKFINWRTPGPGEAKARTIDGRPDHFYHPFGLLPEHGQVPLSHYWAYNRAAGTTDEPFDYACFAETAAMDAVRAPKWLDGRPATRYAWHFDAHLVAEFLRRHATERLNVEHVQGEMQQVLRDERGFITALRTVEGRDLEGDLFIDCSGFRGLLINKAMEEPFIDMNDQLLCNRAVATAIKHDDDAHGVEPYTSAIAMRSGWSWKIPMLGRFGTGYVYSSRFAEKDEATLDFCRMWGLDPENTPLNQVAFRVGRNRRAWVKNCVSIGLASCFLEPLESTGIYFITAAIYQLTQHFPDRTFALALSDAFNHEIEAMFDDTRDFIQAHFYVSPRTDTPFWKANKDLHLPEQMREKIAMYKAGLPINAPVTDESTYYGRFEAEFRNFWTNGSYYCIFAGLGLRPDNPLPMLRHRPEQVREAQALFAGVKDKQRELVETLPSNLEFLRSLHGK,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[4, 5, 10]"
Sub_D__ThaL,Sub D,3-Bromo-4-hydroxybenzoic acid,O=C(O)c1ccc(O)c(Br)c1,O=C(O)c1ccc(O)c(Br)c1,ThaL,A1E280,MDNRIKTVVILGGGTAGWMTAAYLGKALQNTVKIVVLEAPTIPRIGVGEATVPNLQRAFFDYLGIPEEEWMRECNASYKMAVKFINWRTPGEGSPDPRTLDDGHTDTFHHPFGLLPSADQIPLSHYWAAKRLQGETDENFDEACFADTAIMNAKKAPRFLDMRRATNYAWHFDASKVAAFLRNFAVTKQAVEHVEDEMTEVLTDERGFITALRTKSGRILQGDLFVDCSGFRGLLINKAMEEPFIDMSDHLLCNSAVATAVPHDDEKNGVEPYTSSIAMEAGWTWKIPMLGRFGSGHVYSDHFATQDEATLAFSKLWGLDPDNTEFNHVRFRVGRNRRAWVRNCVSVGLASCFVEPLESSGIYFIYAAIHMLAKHFPDKTFDKVLVDRFNREIEEMFDDTRDFLQAHYYFSPRVDTPFWRANKELKLADSIKDKVETYRAGLPVNLPVTDEGTYYGNFEAEFRNFWTNGSYYCIFAGLGLMPRNPLPALAYKPQSIAEAELLFADVKRKGDTLVESLPSTYDLLRQLHGAS,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[4, 5, 10]"
Sub_D__BrvH,Sub D,3-Bromo-4-hydroxybenzoic acid,O=C(O)c1ccc(O)c(Br)c1,O=C(O)c1ccc(O)c(Br)c1,BrvH,B4WBL8,MDEIDDPRIRSVVIVGGGTAGWMTAAALVQHFRTAPLKITVVESSDIGTIGVGEATIPTIRRFYGQLGLRDDDVMRATQATCKLGIRFLDWSGPGSDFIHPFGLYGQDVKGIGFHHYWLKQRRAGDAAPLAAYSLGAALAAGGKFTLPSPHPPSQLSVFDWALHLDAGLFAQHLRAYAEAGGCARIDARIRSVELRPEDGFVRALTLDDGREVEGDLFVDCSGFKGLVIGEALGVGFEDWGRWLPCDAAYAVQSENRPGDAPAPFTRVTARSAGWQWGIPLRHRAGNGLVFSSAHLSDDQALAELMPHLLGDPLTEPRRIPFRPGRRSQAWAKNCVAIGLSSGFLEPLESTSIALIETGIERLKALFPDRRFAQPILDEFNDQTAREMERVRDFIILHYKLNRRTDTDFWRDCREMPVPETLERKIALWTARGQFVRYRWEMFHPASWLAIYDGFGLYPDHHDPAVDAMDPAYLARSLAEMRANIADLVARTPEHAQFLAGLDPAASAA,[c;D2:1]>>[c;D3:1]-[Br;D1:2],"[4, 5, 10]"