BioLiP

PDB

BioLiP

PDB CCD ID:

K18

Number of entries in BioLiP:

Chemical formula:

C17 H20 N6 O

InChI:

InChI=1S/C17H20N6O/c1-13-12-14(2)22(21-13)11-10-18-17(24)20-16-8-9-19-23(16)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H2,18,20,24)

InChIKey:

RCKSDRHRTDJTNW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(n(n1)CCNC(=O)Nc2ccnn2c3ccccc3)C
CACTVS 3.385	Cc1cc(C)n(CCNC(=O)Nc2ccnn2c3ccccc3)n1
ACDLabs 12.01	Cc1cc(C)nn1CCNC(=O)Nc1ccnn1c1ccccc1

Name:

N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea

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).