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BioLiP

PDB CCD ID: CI7
Number of entries in BioLiP: 5
Chemical formula: C19 H17 Br Cl N3 O3 S
InChI: InChI=1S/C19H17BrClN3O3S/c1-28(26,27)23-18(25)11-4-14-12-24(17-9-5-15(20)6-10-17)22-19(14)13-2-7-16(21)8-3-13/h2-3,5-10,12H,4,11H2,1H3,(H,23,25)
InChIKey: HJRIVXBUFBERIX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)NC(=O)CCc1cn(nc1c2ccc(Cl)cc2)c3ccc(Br)cc3
OpenEye OEToolkits 2.0.7CS(=O)(=O)NC(=O)CCc1cn(nc1c2ccc(cc2)Cl)c3ccc(cc3)Br
ACDLabs 12.01CS(=O)(=O)NC(=O)CCc1cn(nc1c1ccc(Cl)cc1)c1ccc(Br)cc1
Name:3-[1-(4-bromophenyl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(methanesulfonyl)propanamide
ChEMBL: CHEMBL4871466
ZINC: ZINC000144207238
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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