Structural Complex
Chemical ID: A1JIZ
IUPAC Name: 5-[[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]ethylamino]methyl]-1,3-dihydrobenzimidazol-2-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1[nH]c2ccc(CNCC[C@@H]3C[C@@H](n4cc(-c5ccccc5)nn4)CCO3)cc2[nH]1
InChI: InChI=1S/C23H26N6O2/c30-23-25-20-7-6-16(12-21(20)26-23)14-24-10-8-19-13-18(9-11-31-19)29-15-22(27-28-29)17-4-2-1-3-5-17/h1-7,12,15,18-19,24H,8-11,13-14H2,(H2,25,26,30)/t18-,19+/m0/s1
InChI Key: VWNXXMHSAADGPO-RBUKOAKNSA-N
Physiochemical Descriptor:
Formula: C24 H25 F3 N6 O5
Molecular weight: 534.488
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 6
Rotatable Bonds: 11
Heavy Atoms: 38
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 5-[[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]ethylamino]methyl]-1,3-dihydrobenzimidazol-2-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C24H25F3N6O5/c25-13-6-12(7-14(26)20(13)27)17-9-33(32-31-17)21-22(35)18(38-19(10-34)23(21)36)3-4-28-8-11-1-2-15-16(5-11)30-24(37)29-15/h1-2,5-7,9,18-19,21-23,28,34-36H,3-4,8,10H2,(H2,29,30,37)/t18-,19-,21-,22+,23+/m1/s1
InChIKey InChI 1.06 DKKQRCUDQTXMJI-RVPFZPFESA-N
SMILES_CANONICAL CACTVS 3.385 OC[C@H]1O[C@H](CCNCc2ccc3NC(=O)Nc3c2)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5cc(F)c(F)c(F)c5
SMILES CACTVS 3.385 OC[CH]1O[CH](CCNCc2ccc3NC(=O)Nc3c2)[CH](O)[CH]([CH]1O)n4cc(nn4)c5cc(F)c(F)c(F)c5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc2c(cc1CNCC[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O)NC(=O)N2
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1CNCCC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O)NC(=O)N2
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