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BioLiP

PDB CCD ID: QMI
Number of entries in BioLiP: 1
Chemical formula: C12 H12 Br Cl2 N3 O2 S
InChI: InChI=1S/C12H12BrCl2N3O2S/c1-6-11(7(2)18(3)16-6)17-21(19,20)12-9(14)4-8(13)5-10(12)15/h4-5,17H,1-3H3
InChIKey: SXCJBRNVTQTKSN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(Br)cc2Cl)c1C
OpenEye OEToolkits 1.9.2Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)Br)Cl
ACDLabs 12.01Clc1cc(Br)cc(Cl)c1S(=O)(=O)Nc2c(n(nc2C)C)C
Name:4-BROMO-2,6-DICHLORO-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE
ChEMBL: CHEMBL1951264
ZINC: ZINC000021857602
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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