BioLiP

PDB

BioLiP

PDB CCD ID:

H4K

Number of entries in BioLiP:

Chemical formula:

C15 H10 N6 O

InChI:

InChI=1S/C15H10N6O/c16-6-12-8-19-14(9-17-12)21-15(22)20-13-5-10-3-1-2-4-11(10)7-18-13/h1-5,7-9H,(H2,18,19,20,21,22)

InChIKey:

GFPBJOCJVKFSBK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O=C(Nc1cnc(cn1)C#N)Nc2cc3ccccc3cn2
OpenEye OEToolkits 1.7.6	c1ccc2cnc(cc2c1)NC(=O)Nc3cnc(cn3)C#N
ACDLabs 12.01	O=C(Nc1ncc(nc1)C#N)Nc2ncc3c(c2)cccc3

Name:

1-(5-cyanopyrazin-2-yl)-3-isoquinolin-3-ylurea

ChEMBL:

CHEMBL540497

ZINC:

ZINC000042989022

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).