BioLiP

PDB

BioLiP

PDB CCD ID:

93P

Number of entries in BioLiP:

Chemical formula:

C37 H56 N9 O20 P3 S

InChI:

InChI=1S/C37H56N9O20P3S/c1-37(2,19-63-69(60,61)66-68(58,59)62-18-24-30(65-67(55,56)57)29(50)35(64-24)46-21-44-28-32(38)42-20-43-33(28)46)31(51)34(52)40-12-11-25(47)39-13-15-70-14-7-6-10-23(36(53)54)45-27(49)17-41-26(48)16-22-8-4-3-5-9-22/h3-5,8-9,20-21,23-24,29-31,35,50-51H,6-7,10-19H2,1-2H3,(H,39,47)(H,40,52)(H,41,48)(H,45,49)(H,53,54)(H,58,59)(H,60,61)(H2,38,42,43)(H2,55,56,57)/t23-,24+,29+,30+,31-,35+/m0/s1

InChIKey:

OMXLQYGFXWCBIK-IRRLZKHESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCCCCC(C(=O)O)NC(=O)CNC(=O)Cc4ccccc4)O
ACDLabs 12.01	c1cccc(c1)CC(=O)NCC(NC(CCCCSCCNC(=O)CCNC(C(O)C(C)(C)COP(O)(OP(O)(=O)OCC4C(C(C(n3c2ncnc(c2nc3)N)O4)O)OP(O)(O)=O)=O)=O)C(=O)O)=O
OpenEye OEToolkits 2.0.6	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCCCC[C@@H](C(=O)O)NC(=O)CNC(=O)Cc4ccccc4)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)NCCSCCCC[CH](NC(=O)CNC(=O)Cc4ccccc4)C(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)NCCSCCCC[C@H](NC(=O)CNC(=O)Cc4ccccc4)C(O)=O

Name:

(3R,5S,9R,23S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-23-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatetracosan-24-oic acid 3,5-dioxide (non-preferred name)