BioLiP

PDB

BioLiP

PDB CCD ID:

A1IWN

Number of entries in BioLiP:

Chemical formula:

C34 H43 F2 N8 O16 P2

InChI:

InChI=1S/C34H42F2N8O16P2/c1-42(33(49)41-23-14-54-15-34(23,35)36)20(11-55-19-5-3-2-4-6-19)18-7-9-43(10-8-18)31-27(47)25(45)21(58-31)12-56-61(50,51)60-62(52,53)57-13-22-26(46)28(48)32(59-22)44-17-40-24-29(37)38-16-39-30(24)44/h2-10,16-17,20-23,25-28,31-32,45-48H,11-15H2,1H3,(H4-,37,38,39,41,49,50,51,52,53)/p+1/t20-,21+,22-,23+,25+,26+,27+,28+,31+,32+/m0/s1

InChIKey:

WLDJLBRHPKDSEI-ZTRLWEDXSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN([C@@H](COc1ccccc1)c2cc[n+](cc2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)C(=O)N[C@@H]7COCC7(F)F
OpenEye OEToolkits 2.0.7	CN(C(COc1ccccc1)c2cc[n+](cc2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)C(=O)NC7COCC7(F)F
CACTVS 3.385	CN([CH](COc1ccccc1)c2cc[n+](cc2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O)C(=O)N[CH]7COCC7(F)F
CACTVS 3.385	CN([C@@H](COc1ccccc1)c2cc[n+](cc2)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)C(=O)N[C@@H]7COCC7(F)F

Name:

[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{R})-1-[[(3~{R})-4,4-bis(fluoranyl)oxolan-3-yl]carbamoyl-methyl-amino]-2-phenoxy-ethyl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen 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).