SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C13 H14 N8 O2

InChI:

InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2

InChIKey:

IJMBOKOTALXLKS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1N(NC=C1n2ccnn2)c3cc(ncn3)N4CCOCC4
OpenEye OEToolkits 2.0.6	c1cn(nn1)C2=CNN(C2=O)c3cc(ncn3)N4CCOCC4

Name:

2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)-1~{H}-pyrazol-3-one

ChEMBL:

DrugBank:

ZINC:

ZINC000167006010

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).