Structural Complex
Chemical ID: A1JIT
IUPAC Name: (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(1~{R})-2-methyl-1-(2-methylphenyl)-2-oxidanyl-propyl]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(CS[C@H]2C[C@@H](n3cc(-c4ccccc4)nn3)CCO2)cc1
InChI: InChI=1S/C20H21N3OS/c1-3-7-16(8-4-1)15-25-20-13-18(11-12-24-20)23-14-19(21-22-23)17-9-5-2-6-10-17/h1-10,14,18,20H,11-13,15H2/t18-,20-/m0/s1
InChI Key: ZFIKGEKMBTWKOQ-ICSRJNTNSA-N
Physiochemical Descriptor:
Formula: C25 H28 F3 N3 O5 S
Molecular weight: 539.567
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 4
Rotatable Bonds: 14
Heavy Atoms: 37
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(1~{R})-2-methyl-1-(2-methylphenyl)-2-oxidanyl-propyl]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/C25H28F3N3O5S/c1-12-6-4-5-7-14(12)23(25(2,3)35)37-24-22(34)20(21(33)18(11-32)36-24)31-10-17(29-30-31)13-8-15(26)19(28)16(27)9-13/h4-10,18,20-24,32-35H,11H2,1-3H3/t18-,20+,21+,22-,23-,24+/m1/s1
InChIKey InChI 1.06 MYKUIDQPHNNALF-XATIALBVSA-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)C(C)(C)O
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)C(C)(C)O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1ccccc1[C@H](C(C)(C)O)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1C(C(C)(C)O)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O
Chemical Database Mapping
Database Reference ID
PubChem 156069206
SureChEMBL 22981053
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