Structural Complex
Chemical ID: A1JIO
IUPAC Name: (2~{S})-2-[3,3-bis(fluoranyl)-1-oxidanyl-cyclobutyl]-~{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([C@H]3CCO[C@@H](SCC4CCC4)C3)nn2)cc1
InChI: InChI=1S/C18H23N3OS/c1-2-7-15(8-3-1)17-12-21(20-19-17)16-9-10-22-18(11-16)23-13-14-5-4-6-14/h1-3,7-8,12,14,16,18H,4-6,9-11,13H2/t16-,18-/m0/s1
InChI Key: IEBUSESNEKNFMV-WMZOPIPTSA-N
Physiochemical Descriptor:
Formula: C23 H27 F5 N4 O6 S
Molecular weight: 582.541
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 4
Rotatable Bonds: 14
Heavy Atoms: 39
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S})-2-[3,3-bis(fluoranyl)-1-oxidanyl-cyclobutyl]-~{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/C23H27F5N4O6S/c1-3-31(2)20(36)19(22(37)8-23(27,28)9-22)39-21-18(35)16(17(34)14(7-33)38-21)32-6-13(29-30-32)10-4-11(24)15(26)12(25)5-10/h4-6,14,16-19,21,33-35,37H,3,7-9H2,1-2H3/t14-,16+,17+,18-,19-,21+/m1/s1
InChIKey InChI 1.06 SGICQZKABKBVGL-IHOKVULWSA-N
SMILES_CANONICAL CACTVS 3.385 CCN(C)C(=O)[C@@H](S[C@@H]1O[C@H](CO)[C@H](O)[C@@H]([C@H]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3)C4(O)CC(F)(F)C4
SMILES CACTVS 3.385 CCN(C)C(=O)[CH](S[CH]1O[CH](CO)[CH](O)[CH]([CH]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3)C4(O)CC(F)(F)C4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCN(C)C(=O)[C@H](C1(CC(C1)(F)F)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 CCN(C)C(=O)C(C1(CC(C1)(F)F)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 156636632
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