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BioLiP

PDB CCD ID: 1JG
Number of entries in BioLiP: 2
Chemical formula: C11 H7 Br Cl N O4 S2
InChI: InChI=1S/C11H7BrClNO4S2/c12-9-3-4-10(19-9)20(17,18)14-8-5-6(13)1-2-7(8)11(15)16/h1-5,14H,(H,15,16)
InChIKey: IXCUPGWXLSPDDS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)NS(=O)(=O)c2ccc(s2)Br)C(=O)O
ACDLabs 12.01O=S(=O)(c1sc(Br)cc1)Nc2cc(Cl)ccc2C(=O)O
CACTVS 3.370OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2sc(Br)cc2
Name:2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzoic acid
ChEMBL: CHEMBL2376572
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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