BioLiP

PDB

BioLiP

PDB CCD ID:

H6K

Number of entries in BioLiP:

Chemical formula:

C15 H11 N7 O

InChI:

InChI=1S/C15H11N7O/c16-7-11-8-18-14(9-17-11)20-15(23)19-13-6-12(21-22-13)10-4-2-1-3-5-10/h1-6,8-9H,(H3,18,19,20,21,22,23)

InChIKey:

CUGADHZZTWSNMF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O=C(Nc1cc([nH]n1)c2ccccc2)Nc3cnc(cn3)C#N
OpenEye OEToolkits 1.7.6	c1ccc(cc1)c2cc(n[nH]2)NC(=O)Nc3cnc(cn3)C#N
ACDLabs 12.01	O=C(Nc2nnc(c1ccccc1)c2)Nc3ncc(C#N)nc3

Name:

1-(5-cyanopyrazin-2-yl)-3-(5-phenyl-1H-pyrazol-3-yl)urea

ZINC:

ZINC000071788698

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).