BioLiP

PDB

BioLiP

PDB CCD ID:

NTD

Number of entries in BioLiP:

Chemical formula:

C14 H10 F3 N O5

InChI:

InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,21H,1-3H2

InChIKey:

PMHVFNYNPNKNRO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])C(=C2C(=O)CCCC2=O)O
ACDLabs 10.04	O=C2C(=C(\O)c1ccc(cc1[N+]([O-])=O)C(F)(F)F)\C(=O)CCC2
CACTVS 3.341	OC(c1ccc(cc1[N+]([O-])=O)C(F)(F)F)=C2C(=O)CCCC2=O

Name:

2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}CYCLOHEXANE-1,3-DIONE

ChEMBL:

CHEMBL23996

DrugBank:

DB08307

ZINC:

ZINC000013473744

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).