BioLiP

PDB

BioLiP

PDB CCD ID:

9WE

Number of entries in BioLiP:

Chemical formula:

C16 H20 N6 O

InChI:

InChI=1S/C16H20N6O/c23-16(20-12-13-3-1-6-17-11-13)21-14-4-9-22(10-5-14)15-18-7-2-8-19-15/h1-3,6-8,11,14H,4-5,9-10,12H2,(H2,20,21,23)

InChIKey:

GHIMGULMAMLLAJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(NCc1cccnc1)NC2CCN(CC2)c3ncccn3
OpenEye OEToolkits 2.0.6	c1cc(cnc1)CNC(=O)NC2CCN(CC2)c3ncccn3

Name:

1-(pyridin-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea

ZINC:

ZINC000044946396

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).