BioLiP

PDB

BioLiP

PDB CCD ID:

Q0L

Number of entries in BioLiP:

Chemical formula:

C33 H39 Cl N9 O14 P2

InChI:

InChI=1S/C33H38ClN9O14P2/c1-16-23(40-41-30(16)39-22(44)7-4-17-2-5-19(34)6-3-17)18-8-10-42(11-9-18)32-27(47)25(45)20(55-32)12-53-58(49,50)57-59(51,52)54-13-21-26(46)28(48)33(56-21)43-15-38-24-29(35)36-14-37-31(24)43/h2-3,5-6,8-11,14-15,20-21,25-28,32-33,45-48H,4,7,12-13H2,1H3,(H5,35,36,37,39,44,49,50,51,52)/p+1/t20-,21-,25-,26-,27-,28-,32-,33-/m1/s1

InChIKey:

ZUCLWQBFOAKJPV-AEGDQXHESA-O

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c(NC(=O)CCc2ccc(Cl)cc2)n[nH]c1c3cc[n+](cc3)[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)[C@@H](O)[C@H]4O
OpenEye OEToolkits 2.0.7	Cc1c([nH]nc1NC(=O)CCc2ccc(cc2)Cl)c3cc[n+](cc3)C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O
CACTVS 3.385	Cc1c(NC(=O)CCc2ccc(Cl)cc2)n[nH]c1c3cc[n+](cc3)[CH]4O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)[CH](O)[CH]4O
ACDLabs 12.01	Clc1ccc(cc1)CCC(=O)Nc1n[NH]c(c1C)c1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O
OpenEye OEToolkits 2.0.7	Cc1c([nH]nc1NC(=O)CCc2ccc(cc2)Cl)c3cc[n+](cc3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)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~{R})-5-[4-[3-[3-(4-chlorophenyl)propanoylamino]-4-methyl-1~{H}-pyrazol-5-yl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate