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BioLiP

PDB CCD ID: UUS
Number of entries in BioLiP: 5
Chemical formula: C7 H8 Br N O2
InChI: InChI=1S/C7H8BrNO2/c8-6-1-2-9(3-4-10)7(11)5-6/h1-2,5,10H,3-4H2
InChIKey: GQPBXJHZWYTNFM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1=CN(C(=O)C=C1Br)CCO
CACTVS 3.385OCCN1C=CC(=CC1=O)Br
ACDLabs 12.01C=1C(Br)=CC(N(C=1)CCO)=O
Name:4-bromo-1-(2-hydroxyethyl)pyridin-2(1H)-one
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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