BioLiP

PDB

BioLiP

PDB CCD ID:

2KQ

Number of entries in BioLiP:

Chemical formula:

C25 H42 N7 O19 P3 S

InChI:

InChI=1S/C25H42N7O19P3S/c1-24(2,19(37)22(38)28-5-4-14(33)27-6-7-55-25(3,39)8-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-18(50-52(40,41)42)17(36)23(49-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,36-37,39H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,17-,18-,19+,23-,25+/m1/s1

InChIKey:

FIZPFHAKAOWUQH-RCVSXOLZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(C)(CC(=O)O)O)O
CACTVS 3.385	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS[C](C)(O)CC(O)=O
CACTVS 3.385	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS[C@](C)(O)CC(O)=O
ACDLabs 12.01	O=C(O)CC(O)(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
OpenEye OEToolkits 1.7.6	C[C@](CC(=O)O)(O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O

Name:

(3S)-3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxidanyl-butanoic acid

ZINC:

ZINC000208032889