BioLiP

PDB

BioLiP

PDB CCD ID:

A1H2Z

Number of entries in BioLiP:

Chemical formula:

C19 H18 F3 N4 O2

InChI:

InChI=1S/C19H17F3N4O2/c1-13(10-14-6-3-2-4-7-14)26-12-17(28-25-26)24-18(27)23-16-9-5-8-15(11-16)19(20,21)22/h2-9,11-13H,10H2,1H3,(H-,23,24,25,27)/p+1/t13-/m1/s1

InChIKey:

PGKQTFPLIZHIIO-CYBMUJFWSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(Cc1ccccc1)[N+]2=CC(=NC(=O)Nc3cccc(c3)C(F)(F)F)ON2
CACTVS 3.385	C[CH](Cc1ccccc1)[N+]2=CC(ON2)=NC(=O)Nc3cccc(c3)C(F)(F)F
OpenEye OEToolkits 2.0.7	C[C@H](Cc1ccccc1)[N+]2=C/C(=N\C(=O)Nc3cccc(c3)C(F)(F)F)/ON2
CACTVS 3.385	C[C@H](Cc1ccccc1)[N+]2=CC(ON2)=NC(=O)Nc3cccc(c3)C(F)(F)F

Name:

(1~{E})-1-[3-[(2~{R})-1-phenylpropan-2-yl]-2~{H}-1,2,3-oxadiazol-3-ium-5-ylidene]-3-[3-(trifluoromethyl)phenyl]urea

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).