BioLiP

PDB

BioLiP

PDB CCD ID:

FX9

Number of entries in BioLiP:

Chemical formula:

C10 H10 F3 N O2

InChI:

InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-2-6(4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1

InChIKey:

BURBNIPKSRJAIQ-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](Cc1cccc(c1)C(F)(F)F)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(F)(F)F)CC(C(=O)O)N
CACTVS 3.385	N[CH](Cc1cccc(c1)C(F)(F)F)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(F)(F)F)C[C@@H](C(=O)O)N

Name:

(2S)-2-azanyl-3-[3-(trifluoromethyl)phenyl]propanoic acid

ChEMBL:

CHEMBL4247645

ZINC:

ZINC000002170205

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).