BioLiP

PDB

BioLiP

PDB CCD ID:

KU3

Number of entries in BioLiP:

Chemical formula:

C19 H17 F N2 O3

InChI:

InChI=1S/C19H17FN2O3/c1-10(2)14-6-15(17(23)16-7-21-25-18(14)16)19(24)22-8-11-3-4-13(20)5-12(11)9-22/h3-7,10,23H,8-9H2,1-2H3

InChIKey:

XKVXUSFQFBIYEQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)c1cc(c(c2c1onc2)O)C(=O)N3Cc4ccc(cc4C3)F
ACDLabs 12.01	CC(C)c3cc(C(N1Cc2c(C1)ccc(c2)F)=O)c(O)c4c3onc4
CACTVS 3.385	CC(C)c1cc(c(O)c2cnoc12)C(=O)N3Cc4ccc(F)cc4C3

Name:

(5-fluoroisoindolin-2-yl)(4-hydroxy-5-isopropylbenzo[d]isoxazol-7-yl)methanone;
(5-fluoro-1,3-dihydro-2H-isoindol-2-yl)[4-hydroxy-7-(propan-2-yl)-1,2-benzoxazol-5-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).