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BioLiP

PDB CCD ID: QL5
Number of entries in BioLiP: 3
Chemical formula: C14 H13 N O2
InChI: InChI=1S/C14H13NO2/c1-10-3-4-11(2)13(9-10)17-14(16)12-5-7-15-8-6-12/h3-9H,1-2H3
InChIKey: MMVMRVVLUMIUAF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(C)c(OC(=O)c2ccncc2)c1
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)OC(=O)c2ccncc2)C
Name:(2,5-dimethylphenyl) pyridine-4-carboxylate
ChEMBL: CHEMBL1456302
ZINC: ZINC000000338718
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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