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BioLiP Library

PDB CCD ID: BA7
Number of entries in BioLiP: 1
Chemical formula: C22 H27 N5 O15 P2
InChI: InChI=1S/C22H27N5O15P2/c23-18-13-19(25-8-24-18)27(9-26-13)20-16(30)14(28)11(39-20)6-37-43(33,34)42-44(35,36)38-7-12-15(29)17(22(32)40-12)41-21(31)10-4-2-1-3-5-10/h1-5,8-9,11-12,14-17,20,22,28-30,32H,6-7H2,(H,33,34)(H,35,36)(H2,23,24,25)/t11-,12-,14-,15-,16-,17-,20-,22-/m1/s1
InChIKey: MMZWJWZBUSRQKT-CJXJKIKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)O[C@@H]2[C@@H]([C@H](O[C@H]2O)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](OC(=O)c5ccccc5)[CH]4O)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](O)[C@H](OC(=O)c5ccccc5)[C@@H]4O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)OC2C(C(OC2O)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O
Name:[(2R,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] benzoate
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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