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BioLiP

PDB CCD ID: PME
Number of entries in BioLiP: 4
Chemical formula: C14 H18 N2 O5
InChI: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
InChIKey: IAOZJIPTCAWIRG-QWRGUYRKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)[CH](Cc1ccccc1)NC(=O)[CH](N)CC(O)=O
CACTVS 3.341COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O
OpenEye OEToolkits 1.5.0COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)N
ACDLabs 10.04O=C(O)CC(N)C(=O)NC(C(=O)OC)Cc1ccccc1
OpenEye OEToolkits 1.5.0COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
Name:N-L-ALPHA-ASPARTYL L-PHENYLALANINE 1-METHYL ESTER;
ASPARTAME
ChEMBL: CHEMBL171679
DrugBank: DB00168
ZINC: ZINC000001532132
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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