BioLiP

PDB

BioLiP

PDB CCD ID:

ZRJ

Number of entries in BioLiP:

Chemical formula:

C14 H21 N O4

InChI:

InChI=1S/C14H21NO4/c1-14(2,3)19-13(16)12(15)9-6-10(17-4)8-11(7-9)18-5/h6-8,12H,15H2,1-5H3/t12-/m0/s1

InChIKey:

AWJOCNUVOGUIHD-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(OC)cc(c1)[C@H](N)C(=O)OC(C)(C)C
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)C(c1cc(cc(c1)OC)OC)N
CACTVS 3.385	COc1cc(OC)cc(c1)[CH](N)C(=O)OC(C)(C)C

Name:

tert-butyl (2S)-2-amino-2-(3,5-dimethoxyphenyl)acetate;
~{tert}-butyl 2-azanyl-2-(3,5-dimethoxyphenyl)ethanoate

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).