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SummaryGeometryRelated PDB entries

BA8

Summary
Name:4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol
Formula:C22 H18 Cl N3 O2
Formal charge:0
Formula weight:391.85 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.64-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C22H18ClN3O2/c23-18-6-1-2-7-20(18)26-19(10-12-25-26)17-13-15(21(27)14-22(17)28)8-9-16-5-3-4-11-24-16/h1-7,10-14,27-28H,8-9H2
InChIKeyInChI1.03XKWFQNKDUUWEFR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1cc(O)c(cc1CCc2ccccn2)c3ccnn3c4ccccc4Cl
SMILESCACTVS3.385Oc1cc(O)c(cc1CCc2ccccn2)c3ccnn3c4ccccc4Cl
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(c(c1)n2c(ccn2)c3cc(c(cc3O)O)CCc4ccccn4)Cl
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)n2c(ccn2)c3cc(c(cc3O)O)CCc4ccccn4)Cl

222926

PDB entries from 2024-07-24

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