SEQ2FUN

BioLiP

PDB CCD ID: 6IM
Number of entries in BioLiP: 2
Chemical formula: C23 H39 N8 O17 P3
InChI: InChI=1S/C23H39N8O17P3/c1-12(32)25-6-7-26-14(33)4-5-27-21(36)18(35)23(2,3)9-45-51(42,43)48-50(40,41)44-8-13-17(47-49(37,38)39)16(34)22(46-13)31-11-30-15-19(24)28-10-29-20(15)31/h10-11,13,16-18,22,34-35H,4-9H2,1-3H3,(H,25,32)(H,26,33)(H,27,36)(H,40,41)(H,42,43)(H2,24,28,29)(H2,37,38,39)/t13-,16-,17-,18+,22-/m1/s1
InChIKey: JFBWXLFTONCRNZ-ZSJPKINUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(=O)NCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
OpenEye OEToolkits 2.0.7CC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.385CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
OpenEye OEToolkits 2.0.7CC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.385CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
Name:acetylamino coenzyme A;
(3R)-4-({3-[(2-acetamidoethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).