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BioLiP

PDB CCD ID: V1N
Number of entries in BioLiP: 2
Chemical formula: C19 H21 N6 O7 P
InChI: InChI=1S/C19H21N6O7P/c20-16-13-17(23-8-22-16)25(9-24-13)18-14(26)15(27)19(31-18)32-33(28,29)30-6-5-10-7-21-12-4-2-1-3-11(10)12/h1-4,7-9,14-15,18-19,21,26-27H,5-6H2,(H,28,29)(H2,20,22,23)/t14-,15-,18-,19+/m1/s1
InChIKey: OLRAQXYDQRFQTA-RGCFKVTRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](O[P](O)(=O)OCCc4c[nH]c5ccccc45)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](O[P](O)(=O)OCCc4c[nH]c5ccccc45)[C@H](O)[C@H]3O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CCOP(=O)(O)O[C@H]3[C@@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
ACDLabs 12.01O=P(O)(OC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OCCc5c4ccccc4nc5
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CCOP(=O)(O)OC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
Name:[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate
ZINC: ZINC000098209517
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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