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BioLiP

PDB CCD ID: GWB
Number of entries in BioLiP: 1
Chemical formula: C17 H16 F N O2
InChI: InChI=1S/C17H16FNO2/c1-10(2)15-16(21-8-7-11-3-4-11)13-9-12(18)5-6-14(13)19-17(15)20/h5-6,9-11H,3-4H2,1-2H3,(H,19,20)
InChIKey: YVJFHKQYMKKIHK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C1=C(c2cc(ccc2NC1=O)F)OC#CC3CC3
CACTVS 3.341CC(C)C1=C(OC#CC2CC2)c3cc(F)ccc3NC1=O
ACDLabs 10.04Fc3ccc2c(C(OC#CC1CC1)=C(C(=O)N2)C(C)C)c3
Name:4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE
ChEMBL: CHEMBL365845
DrugBank: DB07864
ZINC: ZINC000000027029
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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