BioLiP

PDB

BioLiP

PDB CCD ID:

D52

Number of entries in BioLiP:

Chemical formula:

C42 H50 N10 O15 P2

InChI:

InChI=1S/C42H50N10O15P2/c1-22-15-26-27(16-23(22)2)52(42(44,25-11-7-4-8-12-25)14-13-24-9-5-3-6-10-24)32-38(48-41(59)49-39(32)58)50(26)17-28(53)33(55)29(54)18-64-68(60,61)67-69(62,63)65-19-30-34(56)35(57)40(66-30)51-21-47-31-36(43)45-20-46-37(31)51/h3-12,15-16,20-21,28-30,32-35,40,53-57H,13-14,17-19,44H2,1-2H3,(H,60,61)(H,62,63)(H2,43,45,46)(H,49,58,59)/t28-,29+,30+,32-,33-,34+,35+,40+,42-/m0/s1

InChIKey:

AZOWZKANNHCUOJ-VIIZLGSKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc2N(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)C6=NC(=O)NC(=O)[CH]6N(c2cc1C)[C](N)(CCc7ccccc7)c8ccccc8
ACDLabs 12.01	O=C4NC(=O)N=C5N(c1cc(c(cc1N(C(c2ccccc2)(N)CCc3ccccc3)C45)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)C(CCc7ccccc7)(c8ccccc8)N
CACTVS 3.385	Cc1cc2N(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)C6=NC(=O)NC(=O)[C@H]6N(c2cc1C)[C@@](N)(CCc7ccccc7)c8ccccc8
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3C(=O)NC(=O)N=C3N2C[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)[C@@](CCc7ccccc7)(c8ccccc8)N

Name:

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-[(1S)-1-azanyl-1,3-diphenyl-propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-4aH-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate

ZINC:

ZINC000263620257