BioLiP

PDB

BioLiP

PDB CCD ID:

A1CBD

Number of entries in BioLiP:

Chemical formula:

C21 H24 F3 N5 O2

InChI:

InChI=1S/C21H24F3N5O2/c1-2-3-11-31-18-13-16(12-17(14-18)21(22,23)24)20-25-15-29(27-20)10-7-19(30)26-28-8-5-4-6-9-28/h12-15H,4-11H2,1H3,(H,26,30)

InChIKey:

MVQDRPAWKLVQON-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC#CCOc1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)NN3CCCCC3)n2
OpenEye OEToolkits 3.1.0.0	CC#CCOc1cc(cc(c1)C(F)(F)F)c2ncn(n2)CCC(=O)NN3CCCCC3
ACDLabs 14.52	O=C(NN1CCCCC1)CCn1cnc(n1)c1cc(cc(OCC#CC)c1)C(F)(F)F

Name:

3-(3-{3-[(but-2-yn-1-yl)oxy]-5-(trifluoromethyl)phenyl}-1H-1,2,4-triazol-1-yl)-N-(piperidin-1-yl)propanamide

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).