SEQ2FUN

BioLiP

PDB CCD ID: NA0
Number of entries in BioLiP: 4
Chemical formula: C22 H29 N6 O17 P3
InChI: InChI=1S/C22H29N6O17P3/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(42-21)6-40-47(36,37)45-48(38,39)41-7-13-16(31)18(44-46(33,34)35)22(43-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-32H,6-7H2,1H3,(H5-,23,24,25,33,34,35,36,37,38,39)/t12-,13-,15+,16+,17+,18+,21+,22+/m0/s1
InChIKey: CWZSJEPJRFQEBR-SIEFPTHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.6.1CC(=O)c1ccc[n+](c1)[C@H]2[C@@H]([C@@H]([C@@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.6.1CC(=O)c1ccc[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O
CACTVS 3.352CC(=O)c1ccc[n+](c1)[C@@H]2O[C@@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
Name:3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE PHOSPHATE;
[[(2S,3R,4R,5R)-5-(6-AMINOPURIN-9-YL)-3-HYDROXY-4-PHOSPHONOOXY-OXOLAN-2-YL]METHOXY-HYDROXY-PHOSPHORYL] [(2S,3S,4R,5R)-5-(3-ETHANOYLPYRIDIN-1-IUM-1-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL PHOSPHATE
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).