BioLiP

PDB

BioLiP

PDB CCD ID:

82X

Number of entries in BioLiP:

Chemical formula:

C28 H21 Cl2 N O4 S

InChI:

InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)7-4-8-22(25)30)14-34-19-10-9-17-12-23(36-24(17)13-19)16-5-3-6-18(11-16)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)

InChIKey:

WPHVYHBQJIXGIJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc4cc(sc4c3)c5cccc(c5)C(=O)O
CACTVS 3.341	CC(C)c1onc(c1COc2ccc3cc(sc3c2)c4cccc(c4)C(O)=O)c5c(Cl)cccc5Cl
ACDLabs 10.04	Clc1cccc(Cl)c1c2noc(c2COc5ccc3c(sc(c3)c4cccc(C(=O)O)c4)c5)C(C)C

Name:

3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid

ChEMBL:

CHEMBL558143

ZINC:

ZINC000039289518

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).