BioLiP

PDB

BioLiP

PDB CCD ID:

Q2C

Number of entries in BioLiP:

Chemical formula:

C37 H49 N8 O16 P2 S

InChI:

InChI=1S/C37H48N8O16P2S/c1-43-24-8-3-19(11-22(24)23(12-28(43)46)42-20-4-6-21(7-5-20)56-10-9-55-2)27-13-44(18-64-27)36-32(49)30(47)25(59-36)14-57-62(51,52)61-63(53,54)58-15-26-31(48)33(50)37(60-26)45-17-41-29-34(38)39-16-40-35(29)45/h3,8,11-13,16-18,20-21,25-26,30-33,36-37,47-50H,4-7,9-10,14-15H2,1-2H3,(H4-,38,39,40,42,46,51,52,53,54)/p+1/t20-,21+,25-,26-,30-,31-,32-,33-,36-,37-/m1/s1

InChIKey:

VISHSDFFEFTKEI-QBEAZOKTSA-O

SMILES:

Software	SMILES
CACTVS 3.385	COCCO[C@H]1CC[C@H](CC1)NC2=CC(=O)N(C)c3ccc(cc23)c4sc[n+](c4)[C@@H]5O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)[C@@H](O)[C@H]5O
OpenEye OEToolkits 2.0.7	CN1c2ccc(cc2C(=CC1=O)NC3CCC(CC3)OCCOC)c4c[n+](cs4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O
CACTVS 3.385	COCCO[CH]1CC[CH](CC1)NC2=CC(=O)N(C)c3ccc(cc23)c4sc[n+](c4)[CH]5O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)[CH](O)[CH]5O
OpenEye OEToolkits 2.0.7	CN1c2ccc(cc2C(=CC1=O)NC3CCC(CC3)OCCOC)c4c[n+](cs4)C5C(C(C(O5)COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O
ACDLabs 12.01	Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC([n+]3cc(sc3)c3ccc4N(C)C(=O)C=C(NC5CCC(OCCOC)CC5)c4c3)C(O)C2O)C(O)C1O

Name:

[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[5-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]-1,3-thiazol-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate