BioLiP

PDB

BioLiP

PDB CCD ID:

J28

Number of entries in BioLiP:

Chemical formula:

C15 H17 N3 O4 S

InChI:

InChI=1S/C15H17N3O4S/c1-8-4-10(3)15(23(20,21)22)7-12(8)17-18-13-5-9(2)14(19)6-11(13)16/h4-7,19H,16H2,1-3H3,(H,20,21,22)/b18-17+

InChIKey:

UUECJWRVDTUDCB-ISLYRVAYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1cc(N=Nc2cc(c(C)cc2C)[S](O)(=O)=O)c(N)cc1O
OpenEye OEToolkits 1.7.0	Cc1cc(c(cc1N=Nc2cc(c(cc2N)O)C)S(=O)(=O)O)C
ACDLabs 12.01	O=S(=O)(O)c2cc(/N=N/c1cc(c(O)cc1N)C)c(cc2C)C
OpenEye OEToolkits 1.7.0	Cc1cc(c(cc1/N=N/c2cc(c(cc2N)O)C)S(=O)(=O)O)C

Name:

5-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-2,4-dimethylbenzenesulfonic acid

ChEMBL:

CHEMBL1615026

ZINC:

ZINC000064746682

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).