BioLiP

PDB

BioLiP

PDB CCD ID:

LT5

Number of entries in BioLiP:

Chemical formula:

C9 H10 F3 N O

InChI:

InChI=1S/C9H10F3NO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4,8,14H,5,13H2/t8-/m0/s1

InChIKey:

RRBRWAPWPGAJMA-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)C(F)(F)F)C(CN)O
CACTVS 3.341	NC[CH](O)c1cccc(c1)C(F)(F)F
CACTVS 3.341	NC[C@H](O)c1cccc(c1)C(F)(F)F
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)C(F)(F)F)[C@H](CN)O
ACDLabs 10.04	FC(F)(F)c1cccc(c1)C(O)CN

Name:

(1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol;
3-Trifluoromethyl phenylethanolamine

DrugBank:

DB08129

ZINC:

ZINC000001566179

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).