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BioLiP

PDB CCD ID: 31B
Number of entries in BioLiP: 6
Chemical formula: C28 H39 N7 O15 P2
InChI: InChI=1S/C28H39N7O15P2/c1-28(2,22(39)26(40)31-9-8-17(36)30-10-11-46-27(41)15-6-4-3-5-7-15)13-48-52(44,45)50-51(42,43)47-12-16-19(37)20(38)21(49-16)25-34-18-23(29)32-14-33-24(18)35-25/h3-7,14,16,19-22,37-39H,8-13H2,1-2H3,(H,30,36)(H,31,40)(H,42,43)(H,44,45)(H3,29,32,33,34,35)/t16-,19+,20+,21-,22-/m0/s1
InChIKey: KLLSEACSJWFZEP-NKRQLCBBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)c2[nH]c3c(n2)c(ncn3)N)O)O)C(C(=O)NCCC(=O)NCCOC(=O)c4ccccc4)O
CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)c2[nH]c3ncnc(N)c3n2)[CH](O)C(=O)NCCC(=O)NCCOC(=O)c4ccccc4
CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1O)c2[nH]c3ncnc(N)c3n2)[C@@H](O)C(=O)NCCC(=O)NCCOC(=O)c4ccccc4
ACDLabs 12.01O=C(OCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC3OC(c2nc1c(ncnc1n2)N)C(O)C3O)O)O)c4ccccc4
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1[C@H]([C@H]([C@H](O1)c2[nH]c3c(n2)c(ncn3)N)O)O)[C@H](C(=O)NCCC(=O)NCCOC(=O)c4ccccc4)O
Name:benzoyl-oxydephosphocoenzyme A;
benzoyl-OdCoA
ZINC: ZINC000230470536
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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