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BioLiP

PDB CCD ID: TXW
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N2 O
InChI: InChI=1S/C12H14N2O/c1-3-4-9-7-11-10(8(2)13-9)5-6-12(15)14-11/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKey: GNDSCMXBXGHCIV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCc1cc2c(c(n1)C)C=CC(=O)N2
CACTVS 3.385CCCc1cc2NC(=O)C=Cc2c(C)n1
ACDLabs 12.01O=C2C=Cc1c(nc(cc1N2)CCC)C
Name:5-methyl-7-propyl-1,6-naphthyridin-2(1H)-one
ChEMBL: CHEMBL3394238
ZINC: ZINC000138195625
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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