BioLiP

PDB

BioLiP

PDB CCD ID:

UJV

Number of entries in BioLiP:

Chemical formula:

C25 H17 F N2 O4

InChI:

InChI=1S/C25H17FN2O4/c1-32-19-7-5-16-11-27(13-18(16)9-19)25(31)20-10-15(6-8-23(20)29)24(30)28-12-17-3-2-4-22(26)21(17)14-28/h2-14,29H,1H3

InChIKey:

CNJHIRFLYFXCOH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c5c(cn1C(c4ccc(O)c(C(=O)n2cc3c(c2)cc(cc3)OC)c4)=O)c(F)ccc5
OpenEye OEToolkits 2.0.7	COc1ccc2cn(cc2c1)C(=O)c3cc(ccc3O)C(=O)n4cc5cccc(c5c4)F
CACTVS 3.385	COc1ccc2cn(cc2c1)C(=O)c3cc(ccc3O)C(=O)n4cc5cccc(F)c5c4

Name:

[5-(4-fluoro-2H-isoindole-2-carbonyl)-2-hydroxyphenyl](5-methoxy-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).