BioLiP

PDB

BioLiP

PDB CCD ID:

DZE

Number of entries in BioLiP:

Chemical formula:

C11 H19 N O5

InChI:

InChI=1S/C11H19NO5/c1-7(13)8(6-9(14)16-5)12-10(15)17-11(2,3)4/h8H,6H2,1-5H3,(H,12,15)/t8-/m0/s1

InChIKey:

QKEQESWFLCEUCV-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(C)=O
OpenEye OEToolkits 1.5.0	CC(=O)[C@H](CC(=O)OC)NC(=O)OC(C)(C)C
CACTVS 3.341	COC(=O)C[CH](NC(=O)OC(C)(C)C)C(C)=O
OpenEye OEToolkits 1.5.0	CC(=O)C(CC(=O)OC)NC(=O)OC(C)(C)C
ACDLabs 10.04	O=C(OC(C)(C)C)NC(C(=O)C)CC(=O)OC

Name:

methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate

DrugBank:

DB07696

ZINC:

ZINC000039275102

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).