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BioLiP

PDB CCD ID: 12Q
Number of entries in BioLiP: 10
Chemical formula: C10 H9 N O
InChI: InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3
InChIKey: QYEMNJMSULGQRD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1c2ccccc2C=CC1=O
CACTVS 3.341CN1C(=O)C=Cc2ccccc12
ACDLabs 10.04O=C2C=Cc1c(cccc1)N2C
Name:1-METHYLQUINOLIN-2(1H)-ONE;
1-METHYL-2-QUINOLONE
ChEMBL: CHEMBL216146
DrugBank: DB04580
ZINC: ZINC000000336851
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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