Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

BN4

Summary
Name:4-[4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2,3-DIMETHYLPHENOXY]BUTANOIC ACID
Synonyms:4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID
Formula:C20 H20 Cl2 N2 O5
Formal charge:0
Formula weight:439.289 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.044-[4-({[(2,4-dichlorophenyl)carbonyl]carbamoyl}amino)-2,3-dimethylphenoxy]butanoic acid
OpenEye OEToolkits1.5.04-[4-[(2,4-dichlorophenyl)carbonylcarbamoylamino]-2,3-dimethyl-phenoxy]butanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(c1ccc(Cl)cc1Cl)NC(=O)Nc2ccc(OCCCC(=O)O)c(c2C)C
SMILES_CANONICALCACTVS3.341Cc1c(C)c(OCCCC(O)=O)ccc1NC(=O)NC(=O)c2ccc(Cl)cc2Cl
SMILESCACTVS3.341Cc1c(C)c(OCCCC(O)=O)ccc1NC(=O)NC(=O)c2ccc(Cl)cc2Cl
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1c(c(ccc1NC(=O)NC(=O)c2ccc(cc2Cl)Cl)OCCCC(=O)O)C
SMILESOpenEye OEToolkits1.5.0Cc1c(c(ccc1NC(=O)NC(=O)c2ccc(cc2Cl)Cl)OCCCC(=O)O)C
InChIInChI1.03InChI=1S/C20H20Cl2N2O5/c1-11-12(2)17(29-9-3-4-18(25)26)8-7-16(11)23-20(28)24-19(27)14-6-5-13(21)10-15(14)22/h5-8,10H,3-4,9H2,1-2H3,(H,25,26)(H2,23,24,27,28)
InChIKeyInChI1.03FCEMCUPAYRPTLS-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

PDB statisticsPDBj update infoContact PDBjnumon