BioLiP

PDB

BioLiP

PDB CCD ID:

Q76

Number of entries in BioLiP:

Chemical formula:

C7 H9 F3 N4 O

InChI:

InChI=1S/C7H9F3N4O/c1-3(11)6(15)12-5-2-4(13-14-5)7(8,9)10/h2-3H,11H2,1H3,(H2,12,13,14,15)

InChIKey:

OAGUFEGPGQTLPR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c1cc(NC(=O)C(C)N)[NH]n1
OpenEye OEToolkits 2.0.7	CC(C(=O)Nc1cc(n[nH]1)C(F)(F)F)N
CACTVS 3.385	C[C@H](N)C(=O)Nc1[nH]nc(c1)C(F)(F)F
CACTVS 3.385	C[CH](N)C(=O)Nc1[nH]nc(c1)C(F)(F)F
OpenEye OEToolkits 2.0.7	C[C@@H](C(=O)Nc1cc(n[nH]1)C(F)(F)F)N

Name:

N-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-L-alaninamide

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).