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BioLiP

PDB CCD ID: 4HS
Number of entries in BioLiP: 1
Chemical formula: C5 H4 Br N O
InChI: InChI=1S/C5H4BrNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)
InChIKey: NDMZZQRNZFWMEZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385BrC1=CNC(=O)C=C1
OpenEye OEToolkits 1.9.2C1=CC(=O)NC=C1Br
ACDLabs 12.01C=1NC(=O)C=CC=1Br
Name:5-bromopyridin-2(1H)-one
ChEMBL: CHEMBL1362250
ZINC: ZINC000008772776
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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