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SummaryGeometryRelated PDB entries

9QA

Summary
Name:7-chloro-3-{[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl}quinazolin-4(3H)-one
Formula:C23 H24 Cl N3 O3
Formal charge:0
Formula weight:425.908 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.017-chloro-3-{[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl}quinazolin-4(3H)-one
OpenEye OEToolkits2.0.67-chloranyl-3-[[4-oxidanyl-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]quinazolin-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1ccc(cc1)CCC(N2CCC(CC2)(CN4C=Nc3cc(Cl)ccc3C4=O)O)=O
InChIInChI1.03InChI=1S/C23H24ClN3O3/c24-18-7-8-19-20(14-18)25-16-27(22(19)29)15-23(30)10-12-26(13-11-23)21(28)9-6-17-4-2-1-3-5-17/h1-5,7-8,14,16,30H,6,9-13,15H2
InChIKeyInChI1.03CITWIBXKKHFDFM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC1(CCN(CC1)C(=O)CCc2ccccc2)CN3C=Nc4cc(Cl)ccc4C3=O
SMILESCACTVS3.385OC1(CCN(CC1)C(=O)CCc2ccccc2)CN3C=Nc4cc(Cl)ccc4C3=O
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)CCC(=O)N2CCC(CC2)(CN3C=Nc4cc(ccc4C3=O)Cl)O
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)CCC(=O)N2CCC(CC2)(CN3C=Nc4cc(ccc4C3=O)Cl)O

218853

PDB entries from 2024-04-24

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