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BioLiP Library

PDB CCD ID: HFQ
Number of entries in BioLiP: 16
Chemical formula: C29 H42 N7 O19 P3 S
InChI: InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-6-5-20(40)31-7-8-59-11-18(39)16-4-3-15(37)9-17(16)38)12-52-58(49,50)55-57(47,48)51-10-19-23(54-56(44,45)46)22(41)28(53-19)36-14-35-21-25(30)33-13-34-26(21)36/h3-4,9,13-14,19,22-24,28,37-38,41-42H,5-8,10-12H2,1-2H3,(H,31,40)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t19-,22-,23-,24+,28-/m1/s1
InChIKey: WNZSFAUZOOBNIR-VXAHOBLNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(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)c4ccc(O)cc4O
CACTVS 3.370CC(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)c4ccc(O)cc4O
OpenEye OEToolkits 1.7.2CC(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)c4ccc(cc4O)O)O
OpenEye OEToolkits 1.7.2CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)c4ccc(cc4O)O)O
ACDLabs 12.01O=C(c1ccc(O)cc1O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O
Name:2,4-dihydroxyphenacyl coenzyme A
ZINC: ZINC000214185655
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)(download the PDF file).
  • 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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