BioLiP

PDB

BioLiP

PDB CCD ID:

3ZG

Number of entries in BioLiP:

Chemical formula:

C16 H18 N4 O2

InChI:

InChI=1S/C16H18N4O2/c21-15(20-7-1-2-8-20)11-18-16(22)19-14-4-3-13-10-17-6-5-12(13)9-14/h3-6,9-10H,1-2,7-8,11H2,(H2,18,19,22)

InChIKey:

DMIDPTCQPIJYFE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc2cnccc2cc1NC(=O)NCC(=O)N3CCCC3
CACTVS 3.385	O=C(NCC(=O)N1CCCC1)Nc2ccc3cnccc3c2
ACDLabs 12.01	O=C(N1CCCC1)CNC(=O)Nc3cc2ccncc2cc3

Name:

1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea

ChEMBL:

CHEMBL4072005

ZINC:

ZINC000220951188

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).