BioLiP

PDB

BioLiP

PDB CCD ID:

KTG

Number of entries in BioLiP:

Chemical formula:

C17 H16 N2 O3

InChI:

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

InChIKey:

ZVCRTIXCBWXHPP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(CCNc2cccc1C(=O)NC(c12)=O)c3ccc(cc3)O
OpenEye OEToolkits 2.0.7	c1cc2c(c(c1)NCCCc3ccc(cc3)O)C(=O)NC2=O
CACTVS 3.385	Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)cc1

Name:

4-{[3-(4-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).