BioLiP

PDB

BioLiP

PDB CCD ID:

N5R

Number of entries in BioLiP:

Chemical formula:

C16 H12 Cl N O3 S

InChI:

InChI=1S/C16H12ClNO3S/c17-12-7-9-13(10-8-12)18-14-5-1-3-11-4-2-6-15(16(11)14)22(19,20)21/h1-10,18H,(H,19,20,21)

InChIKey:

OAMDGZUFHLTUKV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2cccc(c2c(c1)Nc3ccc(cc3)Cl)S(=O)(=O)O
CACTVS 3.385	O[S](=O)(=O)c1cccc2cccc(Nc3ccc(Cl)cc3)c12
ACDLabs 12.01	Clc1ccc(Nc2cccc3cccc(c23)S(=O)(=O)O)cc1

Name:

8-(4-chloroanilino)naphthalene-1-sulfonic 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).