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BioLiP

PDB CCD ID: 1MW
Number of entries in BioLiP: 2
Chemical formula: C15 H15 N O6 S2
InChI: InChI=1S/C15H15NO6S2/c17-14(18)11-5-3-10(4-6-11)2-1-8-16-24(21,22)12-7-9-23-13(12)15(19)20/h3-7,9,16H,1-2,8H2,(H,17,18)(H,19,20)
InChIKey: RHIBLGJRPQSXPL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1CCCNS(=O)(=O)c2ccsc2C(=O)O)C(=O)O
ACDLabs 12.01O=S(=O)(c1c(scc1)C(=O)O)NCCCc2ccc(C(=O)O)cc2
CACTVS 3.370OC(=O)c1ccc(CCCN[S](=O)(=O)c2ccsc2C(O)=O)cc1
Name:3-{[3-(4-carboxyphenyl)propyl]sulfamoyl}thiophene-2-carboxylic acid
ChEMBL: CHEMBL3287790
ZINC: ZINC000098207994
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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