BioLiP

PDB

BioLiP

PDB CCD ID:

871

Number of entries in BioLiP:

Chemical formula:

C20 H20 N2 O2

InChI:

InChI=1S/C20H20N2O2/c1-13(2)17-10-18(19(23)9-14(17)7-8-21)20(24)22-11-15-5-3-4-6-16(15)12-22/h3-6,9-10,13,23H,7,11-12H2,1-2H3

InChIKey:

BZEHHGZKLNMDRW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)c1cc(c(cc1CC#N)O)C(=O)N2Cc3ccccc3C2
CACTVS 3.385	CC(C)c1cc(c(O)cc1CC#N)C(=O)N2Cc3ccccc3C2
ACDLabs 12.01	c13ccccc1CN(C(c2cc(C(C)C)c(CC#N)cc2O)=O)C3

Name:

2-(5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphenyl)acetonitrile;
[4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)phenyl]acetonitrile

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).