BioLiP

PDB

BioLiP

PDB CCD ID:

LGD

Number of entries in BioLiP:

Chemical formula:

C14 H9 F9 N2 O

InChI:

InChI=1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)

InChIKey:

ULBPQWIGZUGPHU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2c(cc1N(CC(F)(F)F)CC(F)(F)F)C(=CC(=O)N2)C(F)(F)F
CACTVS 3.341	FC(F)(F)CN(CC(F)(F)F)c1ccc2NC(=O)C=C(c2c1)C(F)(F)F
ACDLabs 10.04	FC(F)(F)CN(c2ccc1c(C(=CC(=O)N1)C(F)(F)F)c2)CC(F)(F)F

Name:

6-[BIS(2,2,2-TRIFLUOROETHYL)AMINO]-4-(TRIFLUOROMETHYL)QUINOLIN-2(1H)-ONE;
1,2-DIHYDRO-6-N,N-BIS(2,2,2-TRIFLUOROETHYL)AMINO-4-TRIFLUOROMETHYL-2-QUINOLINONE

ChEMBL:

CHEMBL436784

DrugBank:

DB08089

ZINC:

ZINC000014968232

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).