BioLiP

PDB

BioLiP

PDB CCD ID:

A1IQ2

Number of entries in BioLiP:

Chemical formula:

C27 H19 Cl N2 O5 S

InChI:

InChI=1S/C27H19ClN2O5S/c28-20-12-14-24-23(16-20)26(29-30(24)36(33,34)21-9-5-2-6-10-21)22-13-11-19(27(31)32)15-25(22)35-17-18-7-3-1-4-8-18/h1-16H,17H2,(H,31,32)

InChIKey:

XGLWTFIJYCUQPM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(c4ccc(Cl)cc34)[S](=O)(=O)c5ccccc5
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)S(=O)(=O)c5ccccc5)Cl)C(=O)O

Name:

4-[5-chloranyl-1-(phenylsulfonyl)indazol-3-yl]-3-phenylmethoxy-benzoic acid

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).