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SummaryGeometryRelated PDB entries

KLI

Summary
Name:3-(5-benzyl-1,2,4-oxadiazol-3-yl)-6-fluoro-1-[2-fluoro-4-(trifluoromethyl)benzyl]-7-(4-methylpiperazin-1-yl)quinolin-4(1H)-one
Formula:C31 H26 F5 N5 O2
Formal charge:0
Formula weight:595.562 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-(5-benzyl-1,2,4-oxadiazol-3-yl)-6-fluoro-1-[2-fluoro-4-(trifluoromethyl)benzyl]-7-(4-methylpiperazin-1-yl)quinolin-4(1H)-one
OpenEye OEToolkits1.7.26-fluoranyl-1-[[2-fluoranyl-4-(trifluoromethyl)phenyl]methyl]-7-(4-methylpiperazin-1-yl)-3-[5-(phenylmethyl)-1,2,4-oxadiazol-3-yl]quinolin-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1ccc(c(F)c1)CN4c6c(C(=O)C(c2nc(on2)Cc3ccccc3)=C4)cc(F)c(N5CCN(C)CC5)c6
InChIInChI1.03InChI=1S/C31H26F5N5O2/c1-39-9-11-40(12-10-39)27-16-26-22(15-25(27)33)29(42)23(30-37-28(43-38-30)13-19-5-3-2-4-6-19)18-41(26)17-20-7-8-21(14-24(20)32)31(34,35)36/h2-8,14-16,18H,9-13,17H2,1H3
InChIKeyInChI1.03BZDUJTPAUCQOHN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CN1CCN(CC1)c2cc3N(Cc4ccc(cc4F)C(F)(F)F)C=C(C(=O)c3cc2F)c5noc(Cc6ccccc6)n5
SMILESCACTVS3.370CN1CCN(CC1)c2cc3N(Cc4ccc(cc4F)C(F)(F)F)C=C(C(=O)c3cc2F)c5noc(Cc6ccccc6)n5
SMILES_CANONICALOpenEye OEToolkits1.7.2CN1CCN(CC1)c2cc3c(cc2F)C(=O)C(=CN3Cc4ccc(cc4F)C(F)(F)F)c5nc(on5)Cc6ccccc6
SMILESOpenEye OEToolkits1.7.2CN1CCN(CC1)c2cc3c(cc2F)C(=O)C(=CN3Cc4ccc(cc4F)C(F)(F)F)c5nc(on5)Cc6ccccc6

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PDB entries from 2024-07-10

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