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BioLiP

PDB CCD ID: R6O
Number of entries in BioLiP: 1
Chemical formula: C6 H3 Br N2 O2
InChI: InChI=1S/C6H3BrN2O2/c7-5-1-4(10)6(11)3(2-8)9-5/h1,11H,(H,9,10)
InChIKey: KEYHJKGQZKFPDL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC1=C(C#N)NC(Br)=CC1=O
CACTVS 3.385OC1=C(NC(=CC1=O)Br)C#N
OpenEye OEToolkits 2.0.7C1=C(NC(=C(C1=O)O)C#N)Br
Name:6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carbonitrile
ChEMBL: CHEMBL5289890
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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