Structural Complex
Chemical ID: A1JIK
IUPAC Name: (2~{S})-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-3-methyl-1-(3-methylazetidin-1-yl)-3-oxidanyl-butan-1-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CS[C@H]1C[C@@H](n2cc(-c3ccccc3)nn2)CCO1)N1CCC1
InChI: InChI=1S/C18H22N4O2S/c23-17(21-8-4-9-21)13-25-18-11-15(7-10-24-18)22-12-16(19-20-22)14-5-2-1-3-6-14/h1-3,5-6,12,15,18H,4,7-11,13H2/t15-,18-/m0/s1
InChI Key: DKFPYTVZAYODKP-YJBOKZPZSA-N
Physiochemical Descriptor:
Formula: C23 H29 F3 N4 O6 S
Molecular weight: 546.560
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 4
Rotatable Bonds: 14
Heavy Atoms: 37
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S})-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-3-methyl-1-(3-methylazetidin-1-yl)-3-oxidanyl-butan-1-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C23H29F3N4O6S/c1-10-6-29(7-10)21(34)20(23(2,3)35)37-22-19(33)17(18(32)15(9-31)36-22)30-8-14(27-28-30)11-4-12(24)16(26)13(25)5-11/h4-5,8,10,15,17-20,22,31-33,35H,6-7,9H2,1-3H3/t15-,17+,18+,19-,20-,22+/m1/s1
InChIKey InChI 1.06 YQFLLECZNSPKOD-NEPABGFXSA-N
SMILES_CANONICAL CACTVS 3.385 CC1CN(C1)C(=O)[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 CC1CN(C1)C(=O)[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 CC1CN(C1)C(=O)[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 CC1CN(C1)C(=O)C(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 156068827
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