β-Ala-Lys-AMCA   Click here for help

GtoPdb Ligand ID: 9501

Synonyms: β-alanyl-lysyl-N-7-amino-4-methylcoumarin-3-acetic acid | Beta-Ala-Lys-N(epsilon)-AMCA
 Ligand is labelled
Compound class: Peptide or derivative
Comment: A fluorescent dipeptide.
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES NCCC(=O)NC(C(=O)O)CCCCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)N
Isomeric SMILES NCCC(=O)N[C@H](C(=O)O)CCCCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)N
InChI InChI=1S/C21H28N4O6/c1-12-14-6-5-13(23)10-17(14)31-21(30)15(12)11-19(27)24-9-3-2-4-16(20(28)29)25-18(26)7-8-22/h5-6,10,16H,2-4,7-9,11,22-23H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t16-/m0/s1
InChI Key BXZFTTVQAOLWHY-INIZCTEOSA-N
Peptide Sequence Click here for help
AK
β-Ala-Lys
Chemical Modification
Labelled with the fluorescent dye AMCA (aminomethylcoumarin acetate).
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Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel