Structural Complex
Chemical ID: A1JIX
IUPAC Name: (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-5-methoxy-6-[(~{R})-(4-methyl-1,2-oxazol-3-yl)-(1-oxidanylcyclohexyl)methyl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(-c2cn([C@H]3CCO[C@@H](S[C@H](c4ccon4)C4CCCCC4)C3)nn2)cc1
InChI: InChI=1S/C23H28N4O2S/c1-3-7-17(8-4-1)21-16-27(26-24-21)19-11-13-28-22(15-19)30-23(20-12-14-29-25-20)18-9-5-2-6-10-18/h1,3-4,7-8,12,14,16,18-19,22-23H,2,5-6,9-11,13,15H2/t19-,22-,23-/m0/s1
InChI Key: YENGRTCLLKATCE-VJBMBRPKSA-N
Physiochemical Descriptor:
Formula: C26 H31 F3 N4 O6 S
Molecular weight: 584.608
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 3
Rotatable Bonds: 13
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)-5-methoxy-6-[(~{R})-(4-methyl-1,2-oxazol-3-yl)-(1-oxidanylcyclohexyl)methyl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C26H31F3N4O6S/c1-13-12-38-31-20(13)24(26(36)6-4-3-5-7-26)40-25-23(37-2)21(22(35)18(11-34)39-25)33-10-17(30-32-33)14-8-15(27)19(29)16(28)9-14/h8-10,12,18,21-25,34-36H,3-7,11H2,1-2H3/t18-,21+,22+,23-,24-,25+/m1/s1
InChIKey InChI 1.06 XCAXJHYOTOANLB-SUVLSFNQSA-N
SMILES_CANONICAL CACTVS 3.385 CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[C@H](c4nocc4C)C5(O)CCCCC5
SMILES CACTVS 3.385 CO[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[CH](c4nocc4C)C5(O)CCCCC5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1conc1[C@H](C2(CCCCC2)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)OC
SMILES OpenEye OEToolkits 2.0.7 Cc1conc1C(C2(CCCCC2)O)SC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)OC
Chemical Database Mapping
Database Reference ID
PubChem 156068071
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