BioLiP

PDB

BioLiP

PDB CCD ID:

OXT

Number of entries in BioLiP:

Chemical formula:

C34 H55 N11 O24 P5 S2

InChI:

InChI=1S/C34H54N11O24P5S2/c1-17-21(6-9-63-72(57,58)68-71(54,55)56)76-32(44(17)12-19-11-39-18(2)43-27(19)35)33(50)75-10-8-37-22(46)5-7-38-30(49)26(48)34(3,4)14-65-74(61,62)69-73(59,60)64-13-20-25(67-70(51,52)53)24(47)31(66-20)45-16-42-23-28(36)40-15-41-29(23)45/h11,15-16,20,24-26,31,33,47-48,50H,5-10,12-14H2,1-4H3,(H12-,35,36,37,38,39,40,41,43,46,49,51,52,53,54,55,56,57,58,59,60,61,62)/p+1/t20-,24-,25-,26+,31-,33-/m1/s1

InChIKey:

YQBMKRANULMYDX-JUQVGMLLSA-O

SMILES:

Software	SMILES
CACTVS 3.341	Cc1ncc(C[n+]2c(C)c(CCO[P@](O)(=O)O[P](O)(O)=O)sc2[C@H](O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)c(N)n1
OpenEye OEToolkits 1.5.0	Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@H](O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O)CCO[P@@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0	Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O)CCOP(=O)(O)OP(=O)(O)O
ACDLabs 10.04	O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(O)c2sc(c([n+]2Cc3cnc(nc3N)C)C)CCOP(=O)(O)OP(=O)(O)O)n4c5ncnc(N)c5nc4
CACTVS 3.341	Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)c(N)n1

Name:

3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1R,11R,15S,17R)-19-[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]-1,11,15,17-TETRAHYDROXY-12,12-DIMETHYL-15,17-DIOXIDO-6,10-DIOXO-14,16,18-TRIOXA-2-THIA-5,9-DIAZA-15,17-DIPHOSPHANONADEC-1-YL}-5-(2-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM