ChemComp-2YC: N~6~-{[(2S,3S)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine

Basic information

• Entry: Database: PDB chemical components / ID: 2YC
• Name: Name: N~6~-{[(2S,3S)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine

Chemical information

Composition

Formula: C₁₂H₂₁N₃O₃ / Number of atoms: 39 / Formula weight: 255.313 / Formal charge: 0

Others

4q3a

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / Three letter code: 2YC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q3A

History

Create component	Apr 14, 2014
Modify one letter code	Apr 22, 2014
Initial release	Apr 23, 2014

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

Details

SMILES

• ACDLabs 12.01: O=C(NCCCCC(C(=O)O)N)C1N=CCC1C
• CACTVS 3.385: C[CH]1CC=N[CH]1C(=O)NCCCC[CH](N)C(O)=O
• OpenEye OEToolkits 1.7.6: CC1CC=NC1C(=O)NCCCCC(C(=O)O)N

SMILES CANONICAL

• CACTVS 3.385: C[C@H]1CC=N[C@@H]1C(=O)NCCCC[C@H](N)C(O)=O
• OpenEye OEToolkits 1.7.6: C[C@H]1CC=N[C@@H]1C(=O)NCCCC[C@@H](C(=O)O)N

InChI

• InChI 1.03: InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9-,10-/m0/s1

InChIKey

• InChI 1.03: ZFOMKMMPBOQKMC-GUBZILKMSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N~6~-{[(2S,3S)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine
• OpenEye OEToolkits 1.7.6: (2S)-2-azanyl-6-[[(2S,3S)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonylamino]hexanoic acid

PDB entries

Showing all 1 items

PDB-4q3a:
PylD cocrystallized with L-Lysine-Ne-3S-methyl-L-ornithine and NAD+