| DMS_id,sequence,CANO_RXN_SMILES,reaction_smiles,substrate_smiles,product_smiles,feature_id |
| AMIE_PSEAE_Wrenbeck_2017,MRHGDISSSNDTVGVAVVNYKMPRLHTAAEVLDNARKIAEMIVGMKQGLPGMDLVVFPEYSLQGIMYDPAEMMETAVAIPGEETEIFSRACRKANVWGVFSLTGERHEEHPRKAPYNTLVLIDNNGEIVQKYRKIIPWCPIEGWYPGGQTYVSEGPKGMKISLIICDDGNYPEIWRDCAMKGAELIVRCQGYMYPAKDQQVMMAKAMAWANNCYVAVANAAGFDGVYSYFGHSAIIGFDGRTLGECGEEEMGIQYAQLSLSQIRDARANDQSQNHLFKILHRGYSGLQASGDGDRGLAECPFEFYRTWVTDAEKARENVERLTRSTTGVAQCPVGRLPYEGLEKEA,CC(C)C(N)=O.O>>CC(C)C(=O)[O-].[NH4+],CC(C)C(N)=O.O>>CC(C)C(=O)[O-].[NH4+],CC(C)C(N)=O.O,CC(C)C(=O)[O-].[NH4+],ref:AMIE_PSEAE_Wrenbeck_2017 |
| HEM3_HUMAN_Loggerenberg_2023,MSGNGNAAATAEENSPKMRVIRVGTRKSQLARIQTDSVVATLKASYPGLQFEIIAMSTTGDKILDTALSKIGEKSLFTKELEHALEKNEVDLVVHSLKDLPTVLPPGFTIGAICKRENPHDAVVFHPKFVGKTLETLPEKSVVGTSSLRRAAQLQRKFPHLEFRSIRGNLNTRLRKLDEQQEFSAIILATAGLQRMGWHNRVGQILHPEECMYAVGQGALGVEVRAKDQDILDLVGVLHDPETLLRCIAERAFLRHLEGGCSVPVAVHTAMKDGQLYLTGGVWSLDGSDSIQETMQATIHVPAQHEDGPEDDPQLVGITARNIPRGPQLAAQNLGISLANLLLSKGAKNILDVARQLNDAH,NCc1[nH]cc(CCC(=O)O)c1CC(=O)O.NCc1[nH]cc(CCC(=O)O)c1CC(=O)O.NCc1[nH]cc(CCC(=O)O)c1CC(=O)O.NCc1[nH]cc(CCC(=O)O)c1CC(=O)O>>O=C(O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O)c(CC(=O)O)c2CCC(=O)O)c1CC(=O)O,C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O.C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O.C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O.C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O>>C1=C(C(=C(N1)CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CO)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O,C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O.C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O.C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O.C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O,C1=C(C(=C(N1)CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CO)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O,ref:HEM3_HUMAN_Loggerenberg_2023 |
| LGK_LIPST_Klesmith_2015,MPIATSTGDNVLDFTVLGLNSGTSMDGIDCALCHFYQKTPDAPMEFELLEYGEVPLAQPIKQRVMRMILEDTTSPSELSEVNVILGEHFADAVRQFAAERNVDLSTIDAIASHGQTIWLLSMPEEGQVKSALTMAEGAIIAARTGITSITDFRISDQAAGRQGAPLIAFFDALLLHHPTKLRACQNIGGIANVCFIPPDVDGRRTDEYYDFDTGPGNVFIDAVVRHFTNGEQEYDKDGAMGKRGKVDQELVDDFLKMPYFQLDPPKTTGREVFRDTLAHDLIRRAEAKGLSPDDIVATTTRITAQAIVDHYRRYAPSQEIDEIFMCGGGAYNPNIVEFIQQSYPNTKIMMLDEAGVPAGAKEAITFAWQGMECLVGRSIPVPTRVETRQHYVLGKVSPGLNYRSVMKKGMAFGGDAQQLPWVSEMIVKKKGKVITNNWA,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.O.OC1COC2OC2C1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.O=P([O-])([O-])OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O.[H+],C1C(C(C2C(O1)O2)O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.O>>O=P([O-])([O-])OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[H+],C1C(C(C2C(O1)O2)O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.O,O=P([O-])([O-])OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[H+],ref:LGK_LIPST_Klesmith_2015 |
| OTC_HUMAN_Lo_2023,MLFNLRILLNNAAFRNGHNFMVRNFRCGQPLQNKVQLKGRDLLTLKNFTGEEIKYMLWLSADLKFRIKQKGEYLPLLQGKSLGMIFEKRSTRTRLSTETGFALLGGHPCFLTTQDIHLGVNESLTDTARVLSSMADAVLARVYKQSDLDTLAKEASIPIINGLSDLYHPIQILADYLTLQEHYSSLKGLTLSWIGDGNNILHSIMMSAAKFGMHLQAATPKGYEPDASVTKLAEQYAKENGTKLLLTNDPLEAAHGGNVLITDTWISMGQEEEKKKRLQAFQGYQVTMKTAKVAASDWTFLHCLPRKPEEVDDEVFYSPRSLVFPEAENRKWTIMAVMVSLLTDYSPQLQKPKF,NC(=O)OP(=O)([O-])[O-].[NH3+]CCC[C@H]([NH3+])C(=O)[O-]>>NC(=O)NCCC[C@H]([NH3+])C(=O)[O-].O=P([O-])([O-])O.[H+],NC(=O)OP(=O)([O-])[O-].[NH3+]CCC[C@H]([NH3+])C(=O)[O-]>>NC(=O)NCCC[C@H]([NH3+])C(=O)[O-].O=P([O-])([O-])O.[H+],NC(=O)OP(=O)([O-])[O-].[NH3+]CCC[C@H]([NH3+])C(=O)[O-],NC(=O)NCCC[C@H]([NH3+])C(=O)[O-].O=P([O-])([O-])O.[H+],ref:OTC_HUMAN_Lo_2023 |
| OXDA_RHOTO_Vanella_2023_activity,HSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARE,C[C@@H]([NH3+])C(=O)[O-].O.O=O>>CC(=O)C(=O)[O-].OO.[NH4+],C[C@@H]([NH3+])C(=O)[O-].O.O=O>>CC(=O)C(=O)[O-].OO.[NH4+],C[C@@H]([NH3+])C(=O)[O-].O.O=O,CC(=O)C(=O)[O-].OO.[NH4+],ref:OXDA_RHOTO_Vanella_2023_activity |
| PTEN_HUMAN_Mighell_2018,MTAIIKEIVSRNKRRYQEDGFDLDLTYIYPNIIAMGFPAERLEGVYRNNIDDVVRFLDSKHKNHYKIYNLCAERHYDTAKFNCRVAQYPFEDHNPPQLELIKPFCEDLDQWLSEDDNHVAAIHCKAGKGRTGVMICAYLLHRGKFLKAQEALDFYGEVRTRDKKGVTIPSQRRYVYYYSYLLKNHLDYRPVALLFHKMMFETIPMFSGGTCNPQFVVCQLKVKIYSSNSGPTRREDKFMYFEFPQPLPVCGDIKVEFFHKQNKMLKKDKMFHFWVNTFFIPGPEETSEKVENGSLCDQEIDSICSIERADNDKEYLVLTLTKNDLDKANKDKANRYFSPNFKVKLYFTKTVEEPSNPEASSSTSVTPDVSDNEPDHYRYSDTTDSDPENEPFDEDQHTQITKV,CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O>>CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC.O=P(O)(O)O,CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O>>CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC.O=P(O)(O)O,CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC.O=P(O)(O)O,ref:PTEN_HUMAN_Mighell_2018 |
| Q59976_STRSQ_Romero_2015,MVPAAQQTAMAPDAALTFPEGFLWGSATASYQIEGAAAEDGRTPSIWDTYARTPGRVRNGDTGDVATDHYHRWREDVALMAELGLGAYRFSLAWPRIQPTGRGPALQKGLDFYRRLADELLAKGIQPVATLYHWDLPQELENAGGWPERATAERFAEYAAIAADALGDRVKTWTTLNEPWCSAFLGYGSGVHAPGRTDPVAALRAAHHLNLGHGLAVQALRDRLPADAQCSVTLNIHHVRPLTDSDADADAVRRIDALANRVFTGPMLQGAYPEDLVKDTAGLTDWSFVRDGDLRLAHQKLDFLGVNYYSPTLVSEADGSGTHNSDGHGRSAHSPWPGADRVAFHQPPGETTAMGWAVDPSGLYELLRRLSSDFPALPLVITENGAAFHDYADPEGNVNDPERIAYVRDHLAAVHRAIKDGSDVRGYFLWSLLDNFEWAHGYSKRFGAVYVDYPTGTRIPKASARWYAEVARTGVLPTAGDPNSSSVDKLAAALEHHHHHH,O=C1OC2(c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc32)c2ccccc21>>O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC6=C3C=CC(=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O>>C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O.C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O.C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O,C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC6=C3C=CC(=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O,C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O.C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O.C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O,ref:Q59976_STRSQ_Romero_2015 |
| RASH_HUMAN_Bandaru_2017,MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQIKRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQGVEDAFYTLVREIRQHKLRKLNPPDESGPGCMSCKCVLS,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=P(O)(O)O,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N>>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N.O=P(O)(O)O,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N.O=P(O)(O)O,ref:RASH_HUMAN_Bandaru_2017 |
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