BioLiP

PDB

BioLiP

PDB CCD ID:

4IO

Number of entries in BioLiP:

Chemical formula:

C20 H12 Cl N3 O6 S

InChI:

InChI=1S/C20H12ClN3O6S/c21-15-9-17(12-22-11-15)30-20(25)14-4-5-19-13(8-14)6-7-23(19)31(28,29)18-3-1-2-16(10-18)24(26)27/h1-12H

InChIKey:

LXKXHISGOOZAGB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)S(=O)(=O)n2ccc3c2ccc(c3)C(=O)Oc4cc(cnc4)Cl)[N+](=O)[O-]
CACTVS 3.385	[O-][N+](=O)c1cccc(c1)[S](=O)(=O)n2ccc3cc(ccc23)C(=O)Oc4cncc(Cl)c4
ACDLabs 12.01	[O-][N+](=O)c1cc(ccc1)S(=O)(=O)n1ccc2cc(ccc21)C(=O)Oc1cc(Cl)cnc1

Name:

5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate

ChEMBL:

CHEMBL496316

ZINC:

ZINC000040974525

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).