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BioLiP

PDB CCD ID: HTC
Number of entries in BioLiP: 2
Chemical formula: C12 H9 N O7 S2
InChI: InChI=1S/C12H9NO7S2/c14-8-5-6(11(15)16)1-2-7(8)13-22(19,20)9-3-4-21-10(9)12(17)18/h1-5,13-14H,(H,15,16)(H,17,18)
InChIKey: RDPXXOOKKRIKFN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)c1sccc1[S](=O)(=O)Nc2ccc(cc2O)C(O)=O
ACDLabs 10.04O=C(O)c1sccc1S(=O)(=O)Nc2ccc(C(=O)O)cc2O
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)O)NS(=O)(=O)c2ccsc2C(=O)O
Name:3-{[(4-CARBOXY-2-HYDROXYANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID
ChEMBL: CHEMBL1222313
DrugBank: DB07927
ZINC: ZINC000003881294
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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