BioLiP

PDB

BioLiP

PDB CCD ID:

2AN

Number of entries in BioLiP:

393

Chemical formula:

C16 H13 N O3 S

InChI:

InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)

InChIKey:

FWEOQOXTVHGIFQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(O)c3cccc2cccc(Nc1ccccc1)c23
CACTVS 3.370	O[S](=O)(=O)c1cccc2cccc(Nc3ccccc3)c12
OpenEye OEToolkits 1.7.0	c1ccc(cc1)Nc2cccc3c2c(ccc3)S(=O)(=O)O

Name:

8-ANILINO-1-NAPHTHALENE SULFONATE

ChEMBL:

CHEMBL285527

DrugBank:

DB04474

ZINC:

ZINC000001532216

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).