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BioLiP

PDB CCD ID: IZ8
Number of entries in BioLiP: 3
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(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 3.385Cc1cc(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 2.0.7Cc1cc(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, Peter L 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).

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