BioLiP

PDB

BioLiP

PDB CCD ID:

A5U

Number of entries in BioLiP:

Chemical formula:

C11 H22 N2 O4

InChI:

InChI=1S/C11H22N2O4/c1-10(2,3)17-9(15)13-11(4,5)7(12)8(14)16-6/h7H,12H2,1-6H3,(H,13,15)/t7-/m1/s1

InChIKey:

UTWVEOUYCGZORL-SSDOTTSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(C)OC(=O)NC(C)(C)[C@@H](C(=O)OC)N
OpenEye OEToolkits 2.0.6	CC(C)(C)OC(=O)NC(C)(C)C(C(=O)OC)N
CACTVS 3.385	COC(=O)[CH](N)C(C)(C)NC(=O)OC(C)(C)C
CACTVS 3.385	COC(=O)[C@@H](N)C(C)(C)NC(=O)OC(C)(C)C

Name:

methyl (2S)-2-azanyl-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

ZINC:

ZINC000049587233

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).