6B2

N-[(2R,3S)-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxopiperidin-3-yl]-2-methylpropane-1-sulfonamide

Created:2016-02-29
Last modified:  2016-03-30

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count2
Bond Count68
Aromatic Bond Count12
2D diagram of 6B2

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Chemical Component Summary

NameN-[(2R,3S)-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxopiperidin-3-yl]-2-methylpropane-1-sulfonamide
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{R},3~{S})-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)-6-oxidanylidene-piperidin-3-yl]-2-methyl-propane-1-sulfonamide
FormulaC26 H30 Cl N3 O4 S
Molecular Weight516.052
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC1=CC(=O)N(C)c2c1ccc(c2)N3C(=O)CCC(C3c4ccc(Cl)cc4)NS(=O)(=O)CC(C)C
SMILESCACTVS3.385CC(C)C[S](=O)(=O)N[CH]1CCC(=O)N([CH]1c2ccc(Cl)cc2)c3ccc4C(=CC(=O)N(C)c4c3)C
SMILESOpenEye OEToolkits2.0.4CC1=CC(=O)N(c2c1ccc(c2)N3C(C(CCC3=O)NS(=O)(=O)CC(C)C)c4ccc(cc4)Cl)C
Canonical SMILESCACTVS3.385 CC(C)C[S](=O)(=O)N[C@H]1CCC(=O)N([C@@H]1c2ccc(Cl)cc2)c3ccc4C(=CC(=O)N(C)c4c3)C
Canonical SMILESOpenEye OEToolkits2.0.4 CC1=CC(=O)N(c2c1ccc(c2)N3[C@@H]([C@H](CCC3=O)NS(=O)(=O)CC(C)C)c4ccc(cc4)Cl)C
InChIInChI1.03 InChI=1S/C26H30ClN3O4S/c1-16(2)15-35(33,34)28-22-11-12-24(31)30(26(22)18-5-7-19(27)8-6-18)20-9-10-21-17(3)13-25(32)29(4)23(21)14-20/h5-10,13-14,16,22,26,28H,11-12,15H2,1-4H3/t22-,26+/m0/s1
InChIKeyInChI1.03 LVDRREOUMKACNJ-BKMJKUGQSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3753082
PubChem 91827372
ChEMBL CHEMBL3753082