BioLiP

PDB

BioLiP

PDB CCD ID:

XQD

Number of entries in BioLiP:

Chemical formula:

C40 H66 N11 O32 P5 S

InChI:

InChI=1S/C40H66N11O32P5S/c1-17-23(27(56)24(47-18(2)52)37(77-17)81-88(72,73)83-86(68,69)74-12-19-26(55)28(57)35(78-19)50-10-7-22(54)48-38(50)61)49-40(5,62)89-11-9-42-21(53)6-8-43-34(60)31(59)39(3,4)14-76-87(70,71)82-85(66,67)75-13-20-30(80-84(63,64)65)29(58)36(79-20)51-16-46-25-32(41)44-15-45-33(25)51/h7,10,15-17,19-20,23-24,26-31,35-37,49,55-59,62H,6,8-9,11-14H2,1-5H3,(H,42,53)(H,43,60)(H,47,52)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H2,41,44,45)(H,48,54,61)(H2,63,64,65)/t17-,19-,20-,23-,24-,26-,27+,28-,29-,30-,31+,35-,36-,37-,40+/m1/s1

InChIKey:

CHRNLGHDEXUXFL-IOFFXKHASA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N6(C5C(C(C(COP(OP(OC4OC(C(NC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1C(C(O)C(O1)n2c3c(nc2)c(N)ncn3)OP(O)(=O)O)(C)O)C(O)C4NC(C)=O)C)(O)=O)(O)=O)O5)O)O)C(NC(C=C6)=O)=O
OpenEye OEToolkits 2.0.7	CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)NC(C)(O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)OP(=O)(O)O)O
OpenEye OEToolkits 2.0.7	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)N[C@@](C)(O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)OP(=O)(O)O)O
CACTVS 3.385	C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](NC(C)=O)[CH](O)[CH]1N[C](C)(O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O[P](O)(O)=O)n5cnc6c(N)ncnc56
CACTVS 3.385	C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N[C@@](C)(O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)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

Name:

[(2~{R},3~{R},4~{S},5~{S},6~{R})-3-acetamido-5-[[(1~{S})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-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]-1-oxidanyl-ethyl]amino]-6-methyl-4-oxidanyl-oxan-2-yl] [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate