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BioLiP Library

PDB CCD ID: 40N
Number of entries in BioLiP: 3
Chemical formula: C16 H10 F N O3
InChI: InChI=1S/C16H10FNO3/c17-11-4-2-1-3-9(11)12-6-14(19)10-5-15-16(21-8-20-15)7-13(10)18-12/h1-7H,8H2,(H,18,19)
InChIKey: ZMYDAPJHGNEFGQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccccc1C2=CC(=O)c3cc4OCOc4cc3N2
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C2=CC(=O)c3cc4c(cc3N2)OCO4)F
ACDLabs 12.01Fc4ccccc4C=3Nc2cc1OCOc1cc2C(=O)C=3
Name:6-(2-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-8(5H)-one
ChEMBL: CHEMBL280099
ZINC: ZINC000005581788
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)(download the PDF file).
  • 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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