BioLiP

PDB

BioLiP

PDB CCD ID:

NAF

Number of entries in BioLiP:

Chemical formula:

C11 H15 F3 N O2

InChI:

InChI=1S/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1

InChIKey:

KGVDBJQLTHWAJF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[N+](C)(C)c1cccc(c1)C(C(F)(F)F)(O)O
CACTVS 3.341	C[N+](C)(C)c1cccc(c1)C(O)(O)C(F)(F)F
ACDLabs 10.04	FC(F)(F)C(O)(O)c1cc(ccc1)[N+](C)(C)C

Name:

M-(N,N,N-TRIMETHYLAMMONIO)-2,2,2-TRIFLUORO-1,1-DIHYDROXYETHYLBENZENE

DrugBank:

DB03359

ZINC:

ZINC000003873189

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).