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BioLiP

PDB CCD ID: COT
Number of entries in BioLiP: 7
Chemical formula: C33 H48 N9 O17 P3 S
InChI: InChI=1S/C33H48N9O17P3S/c1-33(2,28(46)31(47)37-10-8-23(43)36-11-12-63-15-24(44)35-9-7-19-13-38-21-6-4-3-5-20(19)21)16-56-62(53,54)59-61(51,52)55-14-22-27(58-60(48,49)50)26(45)32(57-22)42-18-41-25-29(34)39-17-40-30(25)42/h3-6,13,17-18,22,26-28,32,38,45-46H,7-12,14-16H2,1-2H3,(H,35,44)(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,34,39,40)(H2,48,49,50)/t22-,26-,27-,28+,32-/m1/s1
InChIKey: ZRDQFWRSRPZOSQ-GMHMEAMDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5c4cccc5)O
CACTVS 3.341CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5ccccc45
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5ccccc45
OpenEye OEToolkits 1.5.0CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5c4cccc5)O
ACDLabs 10.04O=C(NCCc2c1ccccc1nc2)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5OP(=O)(O)O
Name:COA-S-ACETYL TRYPTAMINE
DrugBank: DB02931
ZINC: ZINC000169320833
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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