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BioLiP

PDB CCD ID: QKW
Number of entries in BioLiP: 1
Chemical formula: C13 H10 Cl N O2
InChI: InChI=1S/C13H10ClNO2/c14-12-5-3-10(4-6-12)9-17-13(16)11-2-1-7-15-8-11/h1-8H,9H2
InChIKey: FLUZHFKASOGKOP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc(COC(=O)c2cccnc2)cc1
OpenEye OEToolkits 2.0.7c1cc(cnc1)C(=O)OCc2ccc(cc2)Cl
Name:(4-chlorophenyl)methyl pyridine-3-carboxylate
ZINC: ZINC000000381702
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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