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9QY

Summary
Name:methyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate
Synonyms:resorcinylic inhibitor BnIm
Formula:C20 H19 Cl N2 O4
Formal charge:0
Formula weight:386.829 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate
OpenEye OEToolkits2.0.6methyl 3-chloranyl-4,6-bis(oxidanyl)-2-[2-[1-(phenylmethyl)imidazol-2-yl]ethyl]benzoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COC(=O)c3c(cc(c(c3CCc2nccn2Cc1ccccc1)Cl)O)O
InChIInChI1.03InChI=1S/C20H19ClN2O4/c1-27-20(26)18-14(19(21)16(25)11-15(18)24)7-8-17-22-9-10-23(17)12-13-5-3-2-4-6-13/h2-6,9-11,24-25H,7-8,12H2,1H3
InChIKeyInChI1.03NCWIQXPFJORNJP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccccc3
SMILESCACTVS3.385COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccccc3
SMILES_CANONICALOpenEye OEToolkits2.0.6COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccccc3)Cl)O)O
SMILESOpenEye OEToolkits2.0.6COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccccc3)Cl)O)O

217705

PDB entries from 2024-03-27

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