BioLiP

PDB

BioLiP

PDB CCD ID:

UBG

Number of entries in BioLiP:

Chemical formula:

C27 H34 N9 O18 P3

InChI:

InChI=1S/C27H34N9O18P3/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(41)34-27(42)33-24)5-14(37)19(39)15(38)6-50-56(46,47)54-57(48,49)51-7-16-21(53-55(43,44)45)20(40)26(52-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-40H,5-7H2,1-2H3,(H,46,47)(H,48,49)(H2,28,29,30)(H,34,41,42)(H2,43,44,45)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

InChIKey:

QOJVPCDYXUQNMD-UYBVJOGSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O[P](O)(O)=O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 2.0.7	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)OP(=O)(O)O)O)O)O
OpenEye OEToolkits 2.0.7	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)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)OP(=O)(O)O)O)O)O
CACTVS 3.385	Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O[P](O)(O)=O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 12.01	P(O)(OP(OCC(C(C(CN2c3c(N=C1C(NC(N=C12)=O)=O)cc(c(C)c3)C)O)O)O)(O)=O)(=O)OCC4OC(C(C4OP(=O)(O)O)O)n5c6c(nc5)c(N)ncn6

Name:

[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)