BioLiP

PDB

BioLiP

PDB CCD ID:

U12

Number of entries in BioLiP:

Chemical formula:

C10 H7 F3 N6

InChI:

InChI=1S/C10H7F3N6/c11-10(12,13)5-2-1-3-6(4-5)16-17-7-8(14)18-19-9(7)15/h1-4,14H,15H2/b14-8?,17-16+

InChIKey:

SNTJRGVKGCPNBK-KGQVPBNKSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	FC(F)(F)c2cccc(/N=N/C=1C(=[N@H])N=NC=1N)c2
CACTVS 3.341	NC1=C(N=Nc2cccc(c2)C(F)(F)F)C(=N)N=N1
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)/N=N/C2=C(N=NC2=N)N)C(F)(F)F
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)N=NC2=C(N=NC2=N)N)C(F)(F)F

Name:

5-IMINO-4-(3-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE

ZINC:

ZINC000014965669

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).