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A1ERJ

Summary
Name:1-[3-chloranyl-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]phenyl]-3-(4-methoxyphenyl)urea
Formula:C20 H20 Cl N3 O3
Formal charge:0
Formula weight:385.844 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.71-[3-chloranyl-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]phenyl]-3-(4-methoxyphenyl)urea

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C20H20ClN3O3/c1-12-17(9-10-19(12)25)24-18-8-5-14(11-16(18)21)23-20(26)22-13-3-6-15(27-2)7-4-13/h3-8,11,24H,9-10H2,1-2H3,(H2,22,23,26)
InChIKeyInChI1.06VIRFHBYCVUABID-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(NC(=O)Nc2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1
SMILESCACTVS3.385COc1ccc(NC(=O)Nc2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1=C(CCC1=O)Nc2ccc(cc2Cl)NC(=O)Nc3ccc(cc3)OC
SMILESOpenEye OEToolkits2.0.7CC1=C(CCC1=O)Nc2ccc(cc2Cl)NC(=O)Nc3ccc(cc3)OC

254917

PDB entries from 2026-06-10

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