BioLiP

PDB

BioLiP

PDB CCD ID:

BGT

Number of entries in BioLiP:

Chemical formula:

C9 H18 N2 O3

InChI:

InChI=1S/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/t6-/m0/s1

InChIKey:

VVOPSEUXHSUTJS-LURJTMIESA-N

SMILES:

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

Name:

TERT-BUTYL D-ALPHA-GLUTAMINATE;
GLUTAMINE T-BUTYL ESTER

DrugBank:

DB04636

ZINC:

ZINC000053683597

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).