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BioLiP

PDB CCD ID: IWH
Number of entries in BioLiP: 8
Chemical formula: C15 H16 N2 O2
InChI: InChI=1S/C15H16N2O2/c1-10-3-4-12(11(2)7-10)8-17-9-13(15(16)19)5-6-14(17)18/h3-7,9H,8H2,1-2H3,(H2,16,19)
InChIKey: TUJVPUNUHQIBSM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1ccc(c(c1)C)CN2C=C(C=CC2=O)C(=O)N
ACDLabs 12.01O=C(C1=CN(C(=O)C=C1)Cc2c(cc(cc2)C)C)N
CACTVS 3.370Cc1ccc(CN2C=C(C=CC2=O)C(N)=O)c(C)c1
Name:1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
ZINC: ZINC000058649616
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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