Structural Complex
Chemical ID: A1JIV
IUPAC Name: (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(~{R})-(2-methylphenyl)-(4-oxidanyloxan-4-yl)methyl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(-c2cn([C@H]3CCO[C@@H](S[C@H](c4ccccc4)C4CCOCC4)C3)nn2)cc1
InChI: InChI=1S/C25H29N3O2S/c1-3-7-19(8-4-1)23-18-28(27-26-23)22-13-16-30-24(17-22)31-25(20-9-5-2-6-10-20)21-11-14-29-15-12-21/h1-10,18,21-22,24-25H,11-17H2/t22-,24-,25+/m0/s1
InChI Key: WNQWYLKZSGPNRM-ZKMPZPQNSA-N
Physiochemical Descriptor:
Formula: C27 H30 F3 N3 O6 S
Molecular weight: 581.604
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 4
Rotatable Bonds: 12
Heavy Atoms: 40
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(~{R})-(2-methylphenyl)-(4-oxidanyloxan-4-yl)methyl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H30F3N3O6S/c1-14-4-2-3-5-16(14)25(27(37)6-8-38-9-7-27)40-26-24(36)22(23(35)20(13-34)39-26)33-12-19(31-32-33)15-10-17(28)21(30)18(29)11-15/h2-5,10-12,20,22-26,34-37H,6-9,13H2,1H3/t20-,22+,23+,24-,25-,26+/m1/s1
InChIKey InChI 1.06 HKHRQVDPWIDSDJ-WWJMMCNDSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ccccc1[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)C5(O)CCOCC5
SMILES CACTVS 3.385 Cc1ccccc1[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)C5(O)CCOCC5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1ccccc1[C@H](C2(CCOCC2)O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1C(C2(CCOCC2)O)SC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O
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