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BioLiP

PDB CCD ID: Y3
Number of entries in BioLiP: 3
Chemical formula: C12 H11 N O8 S2
InChI: InChI=1S/C12H11NO8S2/c1-6(14)13-10-4-8(22(16,17)18)2-7-3-9(23(19,20)21)5-11(15)12(7)10/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21)
InChIKey: DACUJXBUANTBKE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)Nc1cc(cc2cc(cc(O)c12)[S](O)(=O)=O)[S](O)(=O)=O
OpenEye OEToolkits 1.5.0CC(=O)Nc1cc(cc2c1c(cc(c2)S(=O)(=O)O)O)S(=O)(=O)O
ACDLabs 10.04O=S(=O)(O)c1cc(NC(=O)C)c2c(c1)cc(cc2O)S(=O)(=O)O
Name:4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID
ChEMBL: CHEMBL144613
ZINC: ZINC000001621007
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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