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

BN3

Summary
Name:4-[3-CHLORO-4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)PHENOXY]BUTANOIC ACID
Synonyms:4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID
Formula:C18 H15 Cl3 N2 O5
Formal charge:0
Formula weight:445.681 Da
Component type:NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc2cc(OCCCC(=O)O)ccc2NC(=O)NC(=O)c1ccc(Cl)cc1Cl
SMILES_CANONICALCACTVS3.341OC(=O)CCCOc1ccc(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1
SMILESCACTVS3.341OC(=O)CCCOc1ccc(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(c(cc1OCCCC(=O)O)Cl)NC(=O)NC(=O)c2ccc(cc2Cl)Cl
SMILESOpenEye OEToolkits1.5.0c1cc(c(cc1OCCCC(=O)O)Cl)NC(=O)NC(=O)c2ccc(cc2Cl)Cl
InChIInChI1.03InChI=1S/C18H15Cl3N2O5/c19-10-3-5-12(13(20)8-10)17(26)23-18(27)22-15-6-4-11(9-14(15)21)28-7-1-2-16(24)25/h3-6,8-9H,1-2,7H2,(H,24,25)(H2,22,23,26,27)
InChIKeyInChI1.03FYQVFMLCZJZZEM-UHFFFAOYSA-N

222624

PDB entries from 2024-07-17

PDB statisticsPDBj update infoContact PDBjnumon