BioLiP

PDB

BioLiP

PDB CCD ID:

VXS

Number of entries in BioLiP:

Chemical formula:

C17 H16 N2 O3

InChI:

InChI=1S/C17H16N2O3/c20-14-9-2-1-5-11(14)6-4-10-18-13-8-3-7-12-15(13)17(22)19-16(12)21/h1-3,5,7-9,18,20H,4,6,10H2,(H,19,21,22)

InChIKey:

SNSQGKXXZRXXJB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccccc1CCCNc2cccc3C(=O)NC(=O)c23
ACDLabs 12.01	C(c1c(cccc1)O)CCNc3cccc2C(=O)NC(c23)=O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CCCNc2cccc3c2C(=O)NC3=O)O

Name:

4-{[3-(2-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione

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).