BioLiP

PDB

BioLiP

PDB CCD ID:

05O

Number of entries in BioLiP:

Chemical formula:

C10 H10 F3 N O3

InChI:

InChI=1S/C10H10F3NO3/c11-10(12,13)17-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1

InChIKey:

YZXUCQCJZKJMIR-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C[C@@H](C(=O)O)N)OC(F)(F)F
CACTVS 3.385	N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(O)=O
CACTVS 3.385	N[CH](Cc1ccc(OC(F)(F)F)cc1)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC(C(=O)O)N)OC(F)(F)F
ACDLabs 12.01	FC(F)(F)Oc1ccc(cc1)CC(N)C(=O)O

Name:

(2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanal

ZINC:

ZINC000000128264

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).