ChemComp-7ID: (2~{S})-4-[[(2~{S})-5-[[azanyl($l^{4}-azanylidene)methyl]amino]-1...

Basic information

• Entry: Database: PDB chemical components / ID: 7ID
• Name: Name: (2~{S})-4-[[(2~{S})-5-[[azanyl($l^{4}-azanylidene)methyl]amino]-1-$l^{1}-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-2-$l^{2}-azanyl-4-oxidanylidene-butanoic acid

Chemical information

Composition

Formula: C₁₀H₁₉N₅O₅ / Number of atoms: 39 / Formula weight: 289.288 / Formal charge: 0

Others

7lgj

ASP

Type: L-peptide linking / PDB classification: ATOMP / One letter code: D / Three letter code: 7ID / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LGJ / Parent comp.: ASP

History

Create component	Aug 11, 2021
Initial release	Aug 18, 2021
Modify backbone	Nov 3, 2023

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

Details

SMILES

• ACDLabs 12.01: O=C(NC(CCCNC(=N)N)C(=O)O)CC(N)C(=O)O
• CACTVS 3.385: N[CH](CC(=O)N[CH](CCCNC(N)=N)C(O)=O)C(O)=O
• OpenEye OEToolkits 2.0.7: C(CC(C(=O)O)NC(=O)CC(C(=O)O)N)CNC(=N)N

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1

InChIKey

• InChI 1.03: QCGCETFHYOEVAI-WDSKDSINSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: L-beta-aspartyl-L-arginine
• OpenEye OEToolkits 2.0.7: (2~{S})-2-[[(3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-carbamimidamido-pentanoic acid

PDB entries

Showing all 2 items

PDB-7uqw:
PCC6803 Cyanophycinase S132DAP covalently bound to cyanophycin dimer

PDB-8eip:
Crystal structure of cyanophycin dipeptide hydrolase CphZ E251A from Acinetobacter baylyi DSM587 in complex with beta-Asp-Arg