ChemComp-SDR: (2S)-2-[(N-acetyl-L-alpha-aspartyl)amino]nonanoic acid

Basic information

• Entry: Database: PDB chemical components / ID: SDR
• Name: Name: (2S)-2-[(N-acetyl-L-alpha-aspartyl)amino]nonanoic acid

BIRD information

• Type: Polypeptide / Enzyme inhibitor
• Downloads: Molecular definition / Chemical definition

Chemical information

Composition

Formula: C₁₅H₂₆N₂O₆ / Number of atoms: 49 / Formula weight: 330.377 / Formal charge: 0

Others

3sje

ACE

ASP

AN8

Type: peptide-like / PDB classification: HETAIN / Three letter code: SDR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SJE / Subcomponent: ACE, ASP, AN8

History

Create component	Jul 15, 2011

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(NC(C(=O)O)CCCCCCC)C(NC(=O)C)CC(=O)O
• CACTVS 3.370: CCCCCCC[CH](NC(=O)[CH](CC(O)=O)NC(C)=O)C(O)=O
• OpenEye OEToolkits 1.7.2: CCCCCCCC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C

SMILES CANONICAL

• CACTVS 3.370: CCCCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(O)=O
• OpenEye OEToolkits 1.7.2: CCCCCCC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C

InChI

• InChI 1.03: InChI=1S/C15H26N2O6/c1-3-4-5-6-7-8-11(15(22)23)17-14(21)12(9-13(19)20)16-10(2)18/h11-12H,3-9H2,1-2H3,(H,16,18)(H,17,21)(H,19,20)(H,22,23)/t11-,12-/m0/s1

InChIKey

• InChI 1.03: IRKQLRPKWIMPEM-RYUDHWBXSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2S)-2-[(N-acetyl-L-alpha-aspartyl)amino]nonanoic acid
• OpenEye OEToolkits 1.7.2: (2S)-2-[[(2S)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]nonanoic acid

PDB entries

Showing all 2 items

PDB-3sje:
X-ray structure of human glutamate carboxypeptidase II (the E424A inactive mutant) in complex with N-acetyl-aspartyl-aminononanoic acid

PDB-3sjg:
Human glutamate carboxypeptidase II (E424A inactive mutant ) in complex with N-acetyl-aspartyl-aminooctanoic acid