Structural Complex
Chemical ID: A1JIM
IUPAC Name: (2~{S})-1-(azetidin-1-yl)-2-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-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-ethanone
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C([C@@H](S[C@H]1C[C@@H](n2cc(-c3ccccc3)nn2)CCO1)C1CCCCC1)N1CCC1
InChI: InChI=1S/C24H32N4O2S/c29-24(27-13-7-14-27)23(19-10-5-2-6-11-19)31-22-16-20(12-15-30-22)28-17-21(25-26-28)18-8-3-1-4-9-18/h1,3-4,8-9,17,19-20,22-23H,2,5-7,10-16H2/t20-,22-,23-/m0/s1
InChI Key: OSLUDUGGKNLRIL-PMVMPFDFSA-N
Physiochemical Descriptor:
Formula: C25 H29 F5 N4 O6 S
Molecular weight: 608.578
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 4
Rotatable Bonds: 11
Heavy Atoms: 41
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S})-1-(azetidin-1-yl)-2-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-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-ethanone
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C25H29F5N4O6S/c26-13-8-12(9-14(27)17(13)28)15-10-34(32-31-15)18-19(36)16(11-35)40-23(20(18)37)41-21(22(38)33-6-1-7-33)24(39)2-4-25(29,30)5-3-24/h8-10,16,18-21,23,35-37,39H,1-7,11H2/t16-,18+,19+,20-,21-,23+/m1/s1
InChIKey InChI 1.06 WBPLZYOEASNOOW-YEJDNYEISA-N
SMILES_CANONICAL CACTVS 3.385 OC[C@H]1O[C@@H](S[C@H](C(=O)N2CCC2)C3(O)CCC(F)(F)CC3)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5cc(F)c(F)c(F)c5
SMILES CACTVS 3.385 OC[CH]1O[CH](S[CH](C(=O)N2CCC2)C3(O)CCC(F)(F)CC3)[CH](O)[CH]([CH]1O)n4cc(nn4)c5cc(F)c(F)c(F)c5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1c(cc(c(c1F)F)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H](C(=O)N4CCC4)C5(CCC(CC5)(F)F)O)CO)O
SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1F)F)F)c2cn(nn2)C3C(C(OC(C3O)SC(C(=O)N4CCC4)C5(CCC(CC5)(F)F)O)CO)O
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