BioLiP

PDB

BioLiP

PDB CCD ID:

KT1

Number of entries in BioLiP:

Chemical formula:

C18 H18 N2 O4

InChI:

InChI=1S/C18H18N2O4/c1-24-15-10-12(21)8-7-11(15)4-3-9-19-14-6-2-5-13-16(14)18(23)20-17(13)22/h2,5-8,10,19,21H,3-4,9H2,1H3,(H,20,22,23)

InChIKey:

MCHANSUEWHRRRQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c2cc1C(=O)NC(c1c(c2)NCCCc3c(OC)cc(cc3)O)=O
CACTVS 3.385	COc1cc(O)ccc1CCCNc2cccc3C(=O)NC(=O)c23
OpenEye OEToolkits 2.0.7	COc1cc(ccc1CCCNc2cccc3c2C(=O)NC3=O)O

Name:

4-{[3-(4-hydroxy-2-methoxyphenyl)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).