BioLiP

PDB

BioLiP

PDB CCD ID:

PZ7

Number of entries in BioLiP:

Chemical formula:

C28 H36 F3 N8 O14 P2

InChI:

InChI=1S/C28H35F3N8O14P2/c1-14(36(2)27(44)33-11-28(29,30)31)15-3-6-37(7-4-15)25-21(42)19(40)16(51-25)9-49-54(45,46)53-55(47,48)50-10-17-20(41)22(43)26(52-17)39-13-34-18-23-32-5-8-38(23)12-35-24(18)39/h3-8,12-14,16-17,19-22,25-26,40-43H,9-11H2,1-2H3,(H2-,33,44,45,46,47,48)/p+1/t14-,16+,17+,19+,20+,21+,22+,25+,26+/m0/s1

InChIKey:

HWZJNOWKRSQFHS-SCQTVLMASA-O

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c6nccn6cnc45)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.7	C[C@@H](c1cc[n+](cc1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncn6c5ncc6)O)O)O)O)N(C)C(=O)NCC(F)(F)F
CACTVS 3.385	C[C@H](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c6nccn6cnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 2.0.7	CC(c1cc[n+](cc1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncn6c5ncc6)O)O)O)O)N(C)C(=O)NCC(F)(F)F
ACDLabs 12.01	FC(F)(F)CNC(=O)N(C)C(C)c1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c3ncn3ccnc43)C(O)C2O)C(O)C1O

Name:

[[(2~{R},3~{S},4~{R},5~{R})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate