BioLiP

PDB

BioLiP

PDB CCD ID:

AEI

Number of entries in BioLiP:

Chemical formula:

C8 H14 N2 O6

InChI:

InChI=1S/C8H14N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-4,6H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4+,6+/m1/s1

InChIKey:

YWWVQWYBVSCACV-IWGUZYHVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C(C(=O)O)N)OC(=O)CC(C(=O)O)N
CACTVS 3.385	C[C@@H](OC(=O)C[C@H](N)C(O)=O)[C@H](N)C(O)=O
ACDLabs 12.01	NC(C(=O)O)C(C)OC(=O)CC(N)C(=O)O
OpenEye OEToolkits 1.7.6	C[C@H]([C@@H](C(=O)O)N)OC(=O)C[C@@H](C(=O)O)N
CACTVS 3.385	C[CH](OC(=O)C[CH](N)C(O)=O)[CH](N)C(O)=O

Name:

THREONINE-ASPARTIC ESTER

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).