BioLiP

PDB

BioLiP

PDB CCD ID:

XW2

Number of entries in BioLiP:

Chemical formula:

C18 H17 F6 N5 O2

InChI:

InChI=1S/C18H17F6N5O2/c1-9(30)29-4-2-10(3-5-29)14-15(16(31)28-26-14)27-25-13-7-11(17(19,20)21)6-12(8-13)18(22,23)24/h6-8,10H,2-5H2,1H3,(H2,26,28,31)/b27-25+

InChIKey:

FTZTXTWTLRLQHR-IMVLJIQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1CCC(CC1)C2=C(C(=O)NN2)N=Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1cc(cc(c1)C(F)(F)F)/N=N/C=1C(=O)NNC=1C1CCN(CC1)C(C)=O
OpenEye OEToolkits 2.0.7	CC(=O)N1CCC(CC1)C2=C(C(=O)NN2)/N=N/c3cc(cc(c3)C(F)(F)F)C(F)(F)F
CACTVS 3.385	CC(=O)N1CCC(CC1)C2=C(N=Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)NN2

Name:

5-(1-acetylpiperidin-4-yl)-4-{(E)-[3,5-bis(trifluoromethyl)phenyl]diazenyl}-1,2-dihydro-3H-pyrazol-3-one

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).