BioLiP

PDB

BioLiP

PDB CCD ID:

KWM

Number of entries in BioLiP:

Chemical formula:

C36 H49 N9 O16 P2

InChI:

InChI=1S/C36H49N9O16P2/c1-18-8-22-23(9-19(18)2)44(16-41-36(53)43-28(49)11-21(10-27(48)42-22)20-6-4-3-5-7-20)12-24(46)30(50)25(47)13-58-62(54,55)61-63(56,57)59-14-26-31(51)32(52)35(60-26)45-17-40-29-33(37)38-15-39-34(29)45/h3-9,15,17,21,24-27,30-32,35,42,46-48,50-52H,10-14,16H2,1-2H3,(H,54,55)(H,56,57)(H2,37,38,39)(H2,41,43,49,53)/t21-,24-,25+,26+,27+,30-,31+,32+,35+/m0/s1

InChIKey:

SBYKCXFDZHDKMO-WNNJLNMTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc2N[C@H](O)C[C@@H](CC(=O)NC(=O)NCN(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)c2cc1C)c6ccccc6
CACTVS 3.385	Cc1cc2N[CH](O)C[CH](CC(=O)NC(=O)NCN(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)c2cc1C)c6ccccc6
ACDLabs 12.01	O=C1NC(=O)NCN(c3c(NC(CC(C1)c2ccccc2)O)cc(C)c(C)c3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(C(C4O)O)n5cnc6c5ncnc6N
OpenEye OEToolkits 2.0.7	Cc1cc2c(cc1C)N(CNC(=O)NC(=O)CC(CC(N2)O)c3ccccc3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 2.0.7	Cc1cc2c(cc1C)N(CNC(=O)NC(=O)C[C@H](C[C@H](N2)O)c3ccccc3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O

Name:

[[(2~{R},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~{S})-5-[(9~{S},11~{R})-15,16-dimethyl-11-oxidanyl-5,7-bis(oxidanylidene)-9-phenyl-2,4,6,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate;
GSK2879552