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BioLiP Library

PDB CCD ID: C8K
Number of entries in BioLiP: 1
Chemical formula: C14 H10 Br F N2 O3
InChI: InChI=1S/C14H10BrFN2O3/c15-9-4-10(16)13(17-6-9)14(19)18-5-8-1-2-11-12(3-8)21-7-20-11/h1-4,6H,5,7H2,(H,18,19)
InChIKey: NBPWKDCTKUAUCU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1CNC(=O)c3c(cc(cn3)Br)F)OCO2
CACTVS 3.385Fc1cc(Br)cnc1C(=O)NCc2ccc3OCOc3c2
Name:~{N}-(1,3-benzodioxol-5-ylmethyl)-5-bromanyl-3-fluoranyl-pyridine-2-carboxamide
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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