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SummaryGeometryRelated PDB entries

A1ASR

Summary
Name:N-(2-chlorophenyl)-N'-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
Formula:C17 H12 Cl F3 N4 O
Formal charge:0
Formula weight:380.752 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(2-chlorophenyl)-N'-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits2.0.71-(2-chlorophenyl)-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccccc1NC(=O)Nc1cc(ccc1n1ccnc1)C(F)(F)F
InChIInChI1.06InChI=1S/C17H12ClF3N4O/c18-12-3-1-2-4-13(12)23-16(26)24-14-9-11(17(19,20)21)5-6-15(14)25-8-7-22-10-25/h1-10H,(H2,23,24,26)
InChIKeyInChI1.06XDDGRKTVTLIZJR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)Nc3ccccc3Cl)c1
SMILESCACTVS3.385FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)Nc3ccccc3Cl)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(c(c1)NC(=O)Nc2cc(ccc2n3ccnc3)C(F)(F)F)Cl
SMILESOpenEye OEToolkits2.0.7c1ccc(c(c1)NC(=O)Nc2cc(ccc2n3ccnc3)C(F)(F)F)Cl

246704

PDB entries from 2025-12-24

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