BioLiP

PDB

BioLiP

PDB CCD ID:

IZ8

Number of entries in BioLiP:

Chemical formula:

C34 H28 N6 O14 S4

InChI:

InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+

InChIKey:

COXVTLYNGOIATD-HVMBLDELSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1N=Nc2ccc3c(cc(c(c3c2O)N)S(=O)(=O)O)S(=O)(=O)O)c4ccc(c(c4)C)/N=N/c5ccc6c(cc(c(c6c5O)N)S(=O)(=O)O)S(=O)(=O)O
CACTVS 3.385	Cc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)[S](O)(=O)=O)[S](O)(=O)=O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)[S](O)(=O)=O)[S](O)(=O)=O)c(C)c4
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1N=Nc2ccc3c(cc(c(c3c2O)N)S(=O)(=O)O)S(=O)(=O)O)c4ccc(c(c4)C)N=Nc5ccc6c(cc(c(c6c5O)N)S(=O)(=O)O)S(=O)(=O)O

Name:

4-azanyl-6-[[4-[4-[(~{E})-(8-azanyl-1-oxidanyl-5,7-disulfo-naphthalen-2-yl)diazenyl]-3-methyl-phenyl]-2-methyl-phenyl]diazenyl]-5-oxidanyl-naphthalene-1,3-disulfonic acid

ChEMBL:

CHEMBL1015

ZINC:

ZINC000098052857

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).