BioLiP

PDB

BioLiP

PDB CCD ID:

OQM

Number of entries in BioLiP:

Chemical formula:

C21 H17 F3 N6 O

InChI:

InChI=1S/C21H17F3N6O/c1-12-17(10-18(31)27-16-7-3-6-15(9-16)21(22,23)24)13(2)30-20(26-12)28-19(29-30)14-5-4-8-25-11-14/h3-9,11H,10H2,1-2H3,(H,27,31)

InChIKey:

MTJCWZPTCSKXKK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(n2c(n1)nc(n2)c3cccnc3)C)CC(=O)Nc4cccc(c4)C(F)(F)F
ACDLabs 12.01	c3(c1cnccc1)nc2nc(c(c(C)n2n3)CC(=O)Nc4cc(ccc4)C(F)(F)F)C
CACTVS 3.385	Cc1nc2nc(nn2c(C)c1CC(=O)Nc3cccc(c3)C(F)(F)F)c4cccnc4

Name:

2-[5,7-dimethyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

ChEMBL:

CHEMBL4788009

ZINC:

ZINC000046023899

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).