BioLiP

PDB

BioLiP

PDB CCD ID:

40N

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	Fc1ccccc1C2=CC(=O)c3cc4OCOc4cc3N2
OpenEye OEToolkits 1.9.2	c1ccc(c(c1)C2=CC(=O)c3cc4c(cc3N2)OCO4)F
ACDLabs 12.01	Fc4ccccc4C=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, Lydia 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).