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BioLiP

PDB CCD ID: TK4
Number of entries in BioLiP: 2
Chemical formula: C12 H11 N O7 S2
InChI: InChI=1S/C12H11NO7S2/c1-7(14)13-10-6-5-8-9(12(10)22(18,19)20)3-2-4-11(8)21(15,16)17/h2-6H,1H3,(H,13,14)(H,15,16,17)(H,18,19,20)
InChIKey: WGOQGHNONXFNJQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc2c(c1S(=O)(=O)O)cccc2S(=O)(=O)O
CACTVS 3.341CC(=O)Nc1ccc2c(cccc2[S](O)(=O)=O)c1[S](O)(=O)=O
ACDLabs 10.04O=S(=O)(O)c1cccc2c1ccc(NC(=O)C)c2S(=O)(=O)O
Name:2-ACETYLAMINO-NAPTHALENE-1,5-DISULFONIC ACID
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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