Structural Complex
Chemical ID: A1JII
IUPAC Name: ~{N}-ethyl-2-[(2~{S},3~{R},4~{S},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]sulfanyl-~{N}-methyl-ethanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(-c2cn(C3CCOCC3)nn2)cc1
InChI: InChI=1S/C13H15N3O/c1-2-4-11(5-3-1)13-10-16(15-14-13)12-6-8-17-9-7-12/h1-5,10,12H,6-9H2
InChI Key: BUYYVRCUJUHBML-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C19 H23 F3 N4 O5 S
Molecular weight: 476.470
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 3
Rotatable Bonds: 12
Heavy Atoms: 32
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-ethyl-2-[(2~{S},3~{R},4~{S},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]sulfanyl-~{N}-methyl-ethanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C19H23F3N4O5S/c1-3-25(2)14(28)8-32-19-18(30)16(17(29)13(7-27)31-19)26-6-12(23-24-26)9-4-10(20)15(22)11(21)5-9/h4-6,13,16-19,27,29-30H,3,7-8H2,1-2H3/t13-,16+,17+,18-,19+/m1/s1
InChIKey InChI 1.06 NWEJEAPYTJKXHI-DTBDJWGBSA-N
SMILES_CANONICAL CACTVS 3.385 CCN(C)C(=O)CS[C@@H]1O[C@H](CO)[C@H](O)[C@@H]([C@H]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3
SMILES CACTVS 3.385 CCN(C)C(=O)CS[CH]1O[CH](CO)[CH](O)[CH]([CH]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCN(C)C(=O)CS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)n2cc(nn2)c3cc(c(c(c3)F)F)F)O
SMILES OpenEye OEToolkits 2.0.7 CCN(C)C(=O)CSC1C(C(C(C(O1)CO)O)n2cc(nn2)c3cc(c(c(c3)F)F)F)O
Feedback Form
Name
Email
Institute
Feedback