BioLiP

PDB

BioLiP

PDB CCD ID:

KUC

Number of entries in BioLiP:

Chemical formula:

C24 H14 F2 N2 O3

InChI:

InChI=1S/C24H14F2N2O3/c25-18-6-4-15-10-27(12-17(15)8-18)24(31)19-9-14(5-7-22(19)29)23(30)28-11-16-2-1-3-21(26)20(16)13-28/h1-13,29H

InChIKey:

NDSVVWMRIUKJHF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2cn(cc2c(c1)F)C(=O)c3ccc(c(c3)C(=O)n4cc5ccc(cc5c4)F)O
ACDLabs 12.01	c3(C(=O)n1cc2c(c1)ccc(c2)F)c(O)ccc(c3)C(n4cc5c(c4)c(ccc5)F)=O
CACTVS 3.385	Oc1ccc(cc1C(=O)n2cc3ccc(F)cc3c2)C(=O)n4cc5cccc(F)c5c4

Name:

[5-(4-fluoro-2H-isoindole-2-carbonyl)-2-hydroxyphenyl](5-fluoro-2H-isoindol-2-yl)methanone

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).