BioLiP

PDB

BioLiP

PDB CCD ID:

7VU

Number of entries in BioLiP:

Chemical formula:

C12 H17 N O2

InChI:

InChI=1S/C12H17NO2/c1-3-13-11(12(14)15)8-10-6-4-9(2)5-7-10/h4-7,11,13H,3,8H2,1-2H3,(H,14,15)/t11-/m0/s1

InChIKey:

AWWFDZMDQNOGTL-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN[CH](Cc1ccc(C)cc1)C(O)=O
OpenEye OEToolkits 2.0.7	CCNC(Cc1ccc(cc1)C)C(=O)O
OpenEye OEToolkits 2.0.7	CCN[C@@H](Cc1ccc(cc1)C)C(=O)O
CACTVS 3.385	CCN[C@@H](Cc1ccc(C)cc1)C(O)=O

Name:

(2S)-2-(ethylamino)-3-(4-methylphenyl)propanoic acid

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).