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BioLiP

PDB CCD ID: P36
Number of entries in BioLiP: 1
Chemical formula: C19 H16 Br N O2
InChI: InChI=1S/C19H16BrNO2/c20-18-17(23-14-16-9-5-2-6-10-16)11-12-21(19(18)22)13-15-7-3-1-4-8-15/h1-12H,13-14H2
InChIKey: VBZTXJCTVYBOKW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2C=CC(=C(C2=O)Br)OCc3ccccc3
ACDLabs 10.04BrC2=C(OCc1ccccc1)C=CN(C2=O)Cc3ccccc3
CACTVS 3.341BrC1=C(OCc2ccccc2)C=CN(Cc3ccccc3)C1=O
Name:1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one
ChEMBL: CHEMBL1095447
ZINC: ZINC000034270053
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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