BioLiP

PDB

BioLiP

PDB CCD ID:

FXX

Number of entries in BioLiP:

Chemical formula:

C11 H11 F3 N2 O4

InChI:

InChI=1S/C11H11F3N2O4/c12-11(13,14)20-7-3-1-2-6(4-7)16-10(19)8(15)5-9(17)18/h1-4,8H,5,15H2,(H,16,19)(H,17,18)/t8-/m1/s1

InChIKey:

LHAPJSHUQJWWEP-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](CC(O)=O)C(=O)Nc1cccc(OC(F)(F)F)c1
CACTVS 3.385	N[C@H](CC(O)=O)C(=O)Nc1cccc(OC(F)(F)F)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OC(F)(F)F)NC(=O)[C@@H](CC(=O)O)N
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OC(F)(F)F)NC(=O)C(CC(=O)O)N

Name:

(3R)-3-azanyl-4-oxidanylidene-4-[[3-(trifluoromethyloxy)phenyl]amino]butanoic acid

ChEMBL:

CHEMBL4755686

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).