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54S

Summary
Name:N-[(2-chlorobiphenyl-4-yl)methyl]-beta-alanyl-N-(3-carboxyphenyl)-beta-alaninamide
Formula:C26 H26 Cl N3 O4
Formal charge:0
Formula weight:479.955 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(2-chlorobiphenyl-4-yl)methyl]-beta-alanyl-N-(3-carboxyphenyl)-beta-alaninamide
OpenEye OEToolkits1.9.23-[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanoylamino]propanoylamino]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(CC(NCCC(Nc1cc(ccc1)C(O)=O)=O)=O)NCc2ccc(c(c2)Cl)c3ccccc3
InChIInChI1.03InChI=1S/C26H26ClN3O4/c27-23-15-18(9-10-22(23)19-5-2-1-3-6-19)17-28-13-11-24(31)29-14-12-25(32)30-21-8-4-7-20(16-21)26(33)34/h1-10,15-16,28H,11-14,17H2,(H,29,31)(H,30,32)(H,33,34)
InChIKeyInChI1.03NZDQDPKZQDWCOF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1cccc(NC(=O)CCNC(=O)CCNCc2ccc(c(Cl)c2)c3ccccc3)c1
SMILESCACTVS3.385OC(=O)c1cccc(NC(=O)CCNC(=O)CCNCc2ccc(c(Cl)c2)c3ccccc3)c1
SMILES_CANONICALOpenEye OEToolkits1.9.2c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCC(=O)Nc3cccc(c3)C(=O)O
SMILESOpenEye OEToolkits1.9.2c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCC(=O)Nc3cccc(c3)C(=O)O

227344

PDB entries from 2024-11-13

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