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9M4

Summary
Name:N-[3-(acetylamino)phenyl]-4-chloro-N-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzamide
Formula:C29 H36 Cl N3 O3
Formal charge:0
Formula weight:510.067 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[3-(acetylamino)phenyl]-4-chloro-N-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzamide
OpenEye OEToolkits2.0.6~{N}-(3-acetamidophenyl)-4-chloranyl-~{N}-[(1~{S})-1-cyclohexyl-2-(cyclohexylamino)-2-oxidanylidene-ethyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4c(Cl)ccc(C(=O)N(C(C1CCCCC1)C(=O)NC2CCCCC2)c3cccc(c3)NC(=O)C)c4
InChIInChI1.03InChI=1S/C29H36ClN3O3/c1-20(34)31-25-13-8-14-26(19-25)33(29(36)22-15-17-23(30)18-16-22)27(21-9-4-2-5-10-21)28(35)32-24-11-6-3-7-12-24/h8,13-19,21,24,27H,2-7,9-12H2,1H3,(H,31,34)(H,32,35)/t27-/m0/s1
InChIKeyInChI1.03GTILSQWOUVGGRG-MHZLTWQESA-N
SMILES_CANONICALCACTVS3.385CC(=O)Nc1cccc(c1)N([C@@H](C2CCCCC2)C(=O)NC3CCCCC3)C(=O)c4ccc(Cl)cc4
SMILESCACTVS3.385CC(=O)Nc1cccc(c1)N([CH](C2CCCCC2)C(=O)NC3CCCCC3)C(=O)c4ccc(Cl)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(=O)Nc1cccc(c1)N([C@@H](C2CCCCC2)C(=O)NC3CCCCC3)C(=O)c4ccc(cc4)Cl
SMILESOpenEye OEToolkits2.0.6CC(=O)Nc1cccc(c1)N(C(C2CCCCC2)C(=O)NC3CCCCC3)C(=O)c4ccc(cc4)Cl

225158

PDB entries from 2024-09-18

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