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BioLiP

PDB CCD ID: HAX
Number of entries in BioLiP: 1
Chemical formula: C23 H39 N8 O18 P3
InChI: InChI=1S/C23H39N8O18P3/c1-23(2,18(35)21(36)26-7-5-13(32)25-6-3-4-14(33)30-37)9-46-52(43,44)49-51(41,42)45-8-12-17(48-50(38,39)40)16(34)22(47-12)31-11-29-15-19(24)27-10-28-20(15)31/h10-12,16-18,22,34-35,37H,3-9H2,1-2H3,(H,25,32)(H,26,36)(H,30,33)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/t12-,16-,17-,18+,22-/m1/s1
InChIKey: UCBQLSAQGRRAIX-GRFIIANRSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NO)CCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
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)NCCCC(=O)NO
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)NCCCC(=O)NO)O
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)NCCCC(=O)NO)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)NCCCC(=O)NO
Name:N-HYDROXYAMIDOCARBOXYMETHYLDETHIA COENZYME *A
ZINC: ZINC000098208990
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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