BioLiP

PDB

BioLiP

PDB CCD ID:

FWB

Number of entries in BioLiP:

Chemical formula:

C10 H12 F3 N O

InChI:

InChI=1S/C10H12F3NO/c1-6(14)2-7-3-8(10(11,12)13)5-9(15)4-7/h3-6,15H,2,14H2,1H3/t6-/m0/s1

InChIKey:

STNBHVRWYKPOSM-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@H](Cc1cc(cc(c1)O)C(F)(F)F)N
CACTVS 3.385	C[C@H](N)Cc1cc(O)cc(c1)C(F)(F)F
OpenEye OEToolkits 2.0.6	CC(Cc1cc(cc(c1)O)C(F)(F)F)N
CACTVS 3.385	C[CH](N)Cc1cc(O)cc(c1)C(F)(F)F

Name:

3-[(2~{S})-2-azanylpropyl]-5-(trifluoromethyl)phenol

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).