ChemComp-IJI: (2~{S})-2-acetamido-5-carbamimidamido-~{N}-prop-2-enyl-pentanamide

Basic information

• Entry: Database: PDB chemical components / ID: IJI
• Name: Name: (2~{S})-2-acetamido-5-carbamimidamido-~{N}-prop-2-enyl-pentanamide

Chemical information

Composition

Formula: C₁₁H₁₉N₅O₂ / Number of atoms: 37 / Formula weight: 253.301 / Formal charge: 0

Others

7z9s

Type: non-polymer / PDB classification: HETAIN / Three letter code: IJI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Z9S

History

Create component	Mar 22, 2022
Modify descriptor	Aug 22, 2022
Initial release	Nov 23, 2022

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

Details

SMILES

• CACTVS 3.385: CC(=O)N[CH](CCCNC(N)=N)C(=O)N=CC=C
• OpenEye OEToolkits 2.0.7: CC(=O)NC(CCCNC(=N)N)C(=O)N=CC=C

SMILES CANONICAL

• CACTVS 3.385: CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N=CC=C
• OpenEye OEToolkits 2.0.7: [H]/N=C(\N)/NCCC[C@@H](C(=O)N=CC=C)NC(=O)C

InChI

• InChI 1.06: InChI=1S/C11H19N5O2/c1-3-6-14-10(18)9(16-8(2)17)5-4-7-15-11(12)13/h3,6,9H,1,4-5,7H2,2H3,(H,16,17)(H4,12,13,15)/b14-6-/t9-/m0/s1

InChIKey

• InChI 1.06: SPVSLQNYRIRMJN-VYJZUSIPSA-N

PDB entries

Showing all 1 items

PDB-7z9s:
ATAD2 in complex with PepLite-Arg