BioLiP

PDB

BioLiP

PDB CCD ID:

GNI

Number of entries in BioLiP:

Chemical formula:

C26 H20 Cl2 N2 O5

InChI:

InChI=1S/C26H20Cl2N2O5/c27-19-9-10-21(20(28)15-19)34-12-11-29-26(33)23-24(18-8-4-5-16(13-18)14-22(31)32)30-35-25(23)17-6-2-1-3-7-17/h1-10,13,15H,11-12,14H2,(H,29,33)(H,31,32)

InChIKey:

HINPKGVWVQYESB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc4ccc(OCCNC(=O)c2c(onc2c1cc(ccc1)CC(=O)O)c3ccccc3)c(Cl)c4
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2c(c(no2)c3cccc(c3)CC(=O)O)C(=O)NCCOc4ccc(cc4Cl)Cl
CACTVS 3.341	OC(=O)Cc1cccc(c1)c2noc(c3ccccc3)c2C(=O)NCCOc4ccc(Cl)cc4Cl

Name:

(3-{4-[2-(2,4-DICHLORO-PHENOXY)-ETHYLCARBAMOYL]-5-PHENYL-ISOXAZOL-3-YL}-PHENYL)-ACETIC ACID

ChEMBL:

CHEMBL374078

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).