BioLiP

PDB

BioLiP

PDB CCD ID:

6AN

Number of entries in BioLiP:

Chemical formula:

C16 H13 N O3 S

InChI:

InChI=1S/C16H13NO3S/c18-21(19,20)16-9-7-12-10-15(8-6-13(12)11-16)17-14-4-2-1-3-5-14/h2-11H,1H2,(H,18,19,20)

InChIKey:

WXUMRSOAQINBNG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	O[S](=O)(=O)c1ccc2cc(ccc2c1)N=C3C=CCC=C3
OpenEye OEToolkits 1.6.1	c1cc(cc2c1cc(cc2)S(=O)(=O)O)N=C3C=CCC=C3
ACDLabs 10.04	O=S(=O)(O)c3ccc2cc(\N=C1/C=CCC=C1)ccc2c3

Name:

6-[(1E)-CYCLOHEXA-2,4-DIEN-1-YLIDENEAMINO]NAPHTHALENE-2-SULFONATE;
2-ANILINONAPHTHALENE-6-SULFONIC ACID

ZINC:

ZINC000058638341

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).