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BioLiP

PDB CCD ID: A19
Number of entries in BioLiP: 1
Chemical formula: C13 H9 Br Cl N O4 S
InChI: InChI=1S/C13H9BrClNO4S/c14-8-1-6-12(11(7-8)13(17)18)16-21(19,20)10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)
InChIKey: JDVLYAYDIMUAAC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc(Cl)cc2
ACDLabs 10.04Brc2cc(c(NS(=O)(=O)c1ccc(Cl)cc1)cc2)C(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1S(=O)(=O)Nc2ccc(cc2C(=O)O)Br)Cl
Name:5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID
ChEMBL: CHEMBL212522
DrugBank: DB07309
ZINC: ZINC000000754636
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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