BioLiP

PDB

BioLiP

PDB CCD ID:

ASB

Number of entries in BioLiP:

Chemical formula:

C6 H9 N O6

InChI:

InChI=1S/C6H9NO6/c7-3(6(11)12)1-5(10)13-2-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m0/s1

InChIKey:

VYJCBTPDYBSANG-VKHMYHEASA-N

SMILES:

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

Name:

ASPARTIC ACID-4-CARBOXYMETHYL ESTER

DrugBank:

DB03522

ZINC:

ZINC000006360489

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).