BioLiP

PDB

BioLiP

PDB CCD ID:

KSY

Number of entries in BioLiP:

Chemical formula:

C17 H16 N2 O3

InChI:

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

InChIKey:

FOSBKXYPBTUPHU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)O)CCCNc2cccc3c2C(=O)NC3=O
ACDLabs 12.01	c21C(=O)NC(c1c(ccc2)NCCCc3cccc(O)c3)=O
CACTVS 3.385	Oc1cccc(CCCNc2cccc3C(=O)NC(=O)c23)c1

Name:

4-{[3-(3-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).