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BioLiP

PDB CCD ID: E9L
Number of entries in BioLiP: 2
Chemical formula: C16 H15 N2 O
InChI: InChI=1S/C16H14N2O/c1-11-5-7-12(8-6-11)14-10-15-13(16(19)17-14)4-3-9-18(15)2/h3-10H,1-2H3/p+1
InChIKey: GDYXASJFPBVBDV-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)C2=NC(=O)C3=CC=C[NH+](C3=C2)C
CACTVS 3.385C[NH+]1C=CC=C2C(=O)N=C(C=C12)c3ccc(C)cc3
ACDLabs 12.01O=C2N=C(C=C1C2=CC=C[NH+]1C)c3ccc(cc3)C
Name:(1S)-1-methyl-7-(4-methylphenyl)-5-oxo-1,5-dihydro-1,6-naphthyridin-1-ium
ChEMBL: CHEMBL3590650
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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