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BioLiP

PDB CCD ID: WJ7
Number of entries in BioLiP: 4
Chemical formula: C9 H9 Br F N O
InChI: InChI=1S/C9H9BrFNO/c1-12(2)9(13)7-4-3-6(11)5-8(7)10/h3-5H,1-2H3
InChIKey: CGUIJOTZYHWBSQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1ccc(cc1Br)F
ACDLabs 12.01c1cc(cc(Br)c1C(N(C)C)=O)F
CACTVS 3.385CN(C)C(=O)c1ccc(F)cc1Br
Name:2-bromo-4-fluoro-N,N-dimethylbenzamide
ChEMBL: CHEMBL4965702
ZINC: ZINC000019422048
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)(download the PDF file).
  • 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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