BioLiP

PDB

BioLiP

PDB CCD ID:

BN4

Number of entries in BioLiP:

Chemical formula:

C20 H20 Cl2 N2 O5

InChI:

InChI=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)

InChIKey:

FCEMCUPAYRPTLS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1c(C)c(OCCCC(O)=O)ccc1NC(=O)NC(=O)c2ccc(Cl)cc2Cl
OpenEye OEToolkits 1.5.0	Cc1c(c(ccc1NC(=O)NC(=O)c2ccc(cc2Cl)Cl)OCCCC(=O)O)C
ACDLabs 10.04	O=C(c1ccc(Cl)cc1Cl)NC(=O)Nc2ccc(OCCCC(=O)O)c(c2C)C

Name:

4-[4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2,3-DIMETHYLPHENOXY]BUTANOIC ACID;
4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID

DrugBank:

DB04644

ZINC:

ZINC000012504447

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).