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BioLiP

PDB CCD ID: 05G
Number of entries in BioLiP: 8
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:
SoftwareSMILES
ACDLabs 12.01Cc1cc(/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)O)c(cc1S(O)(=O)=O)OC
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1S(=O)(=O)O)OC)/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)O
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1S(=O)(=O)O)OC)N=Nc2c3ccc(cc3ccc2O)S(=O)(=O)O
CACTVS 3.385COc1cc(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, 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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