BioLiP

PDB

BioLiP

PDB CCD ID:

19C

Number of entries in BioLiP:

Chemical formula:

C15 H11 Cl F N O3

InChI:

InChI=1S/C15H10ClFNO3/c16-10-5-8(1-3-11(10)17)6-18-7-9-2-4-12(19)14(20)13(9)15(18)21/h1-5,7,19-20H,6H2

InChIKey:

RQCBFFCDRRWWOU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Oc1ccc2CN(Cc3ccc(F)c(Cl)c3)C(=O)c2c1O
OpenEye OEToolkits 1.7.6	c1cc(c(cc1CN2Cc3ccc(c(c3C2=O)O)O)Cl)F

Name:

2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-6,7-bis(oxidanyl)isoindol-1-one

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).