BioLiP

PDB

BioLiP

PDB CCD ID:

05G

Number of entries in BioLiP:

Chemical formula:

C18 H16 N2 O8 S2

InChI:

InChI=1S/C18H16N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+

InChIKey:

UQWIHFJXDRNUDP-FMQUCBEESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1cc(/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)O)c(cc1S(O)(=O)=O)OC
OpenEye OEToolkits 2.0.7	Cc1cc(c(cc1S(=O)(=O)O)OC)/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)O
OpenEye OEToolkits 2.0.7	Cc1cc(c(cc1S(=O)(=O)O)OC)N=Nc2c3ccc(cc3ccc2O)S(=O)(=O)O
CACTVS 3.385	COc1cc(c(C)cc1N=Nc2c(O)ccc3cc(ccc23)[S](O)(=O)=O)[S](O)(=O)=O

Name:

6-hydroxy-5-[(E)-(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

ChEMBL:

CHEMBL3306829

ZINC:

ZINC000100048689

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).