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4LB

Summary
Name:trans-4-[({[(2-chlorobenzyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylic acid
Formula:C16 H20 Cl N O4
Formal charge:0
Formula weight:325.787 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01trans-4-[({[(2-chlorobenzyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylic acid
OpenEye OEToolkits1.9.24-[[(2-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2ccc(c(COC(=O)NCC1CCC(CC1)C(O)=O)c2)Cl
InChIInChI1.03InChI=1S/C16H20ClNO4/c17-14-4-2-1-3-13(14)10-22-16(21)18-9-11-5-7-12(8-6-11)15(19)20/h1-4,11-12H,5-10H2,(H,18,21)(H,19,20)/t11-,12-
InChIKeyInChI1.03QQCVEOBSORPHSZ-HAQNSBGRSA-N
SMILES_CANONICALCACTVS3.385OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc2ccccc2Cl
SMILESCACTVS3.385OC(=O)[CH]1CC[CH](CC1)CNC(=O)OCc2ccccc2Cl
SMILES_CANONICALOpenEye OEToolkits1.9.2c1ccc(c(c1)COC(=O)NCC2CCC(CC2)C(=O)O)Cl
SMILESOpenEye OEToolkits1.9.2c1ccc(c(c1)COC(=O)NCC2CCC(CC2)C(=O)O)Cl

224931

PDB entries from 2024-09-11

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