BioLiP

PDB

BioLiP

PDB CCD ID:

IAE

Number of entries in BioLiP:

Chemical formula:

C11 H12 F3 N O2

InChI:

InChI=1S/C11H12F3NO2/c12-11(13,14)8-4-1-7(2-5-8)3-6-9(15)10(16)17/h1-2,4-5,9H,3,6,15H2,(H,16,17)/t9-/m0/s1

InChIKey:

VOINSBLLXKDEJC-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](CCc1ccc(cc1)C(F)(F)F)C(O)=O
CACTVS 3.385	N[CH](CCc1ccc(cc1)C(F)(F)F)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCC(C(=O)O)N)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC[C@@H](C(=O)O)N)C(F)(F)F

Name:

(2S)-2-azanyl-4-[4-(trifluoromethyl)phenyl]butanoic acid

ZINC:

ZINC000038478228

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).