ChemComp-2OR: amino{[(2R,3R,4S)-4-amino-2,3,5-trihydroxy-5-oxopentyl]amino}meth...

Basic information

• Entry: Database: PDB chemical components / ID: 2OR
• Name: Name: amino{[(2R,3R,4S)-4-amino-2,3,5-trihydroxy-5-oxopentyl]amino}methaniminium

Chemical information

Composition

Formula: C₆H₁₅N₄O₄ / Number of atoms: 29 / Formula weight: 207.208 / Formal charge: 1

Others

4m2g

ARG

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: R / Three letter code: 2OR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M2G / Parent comp.: ARG

History

Create component	Aug 28, 2013
Initial release	Jun 25, 2014
Modify backbone	Nov 3, 2023

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

Details

SMILES

• ACDLabs 12.01: O=C(O)C(N)C(O)C(O)CNC(=[NH2+])\N
• CACTVS 3.385: N[CH]([CH](O)[CH](O)CNC(N)=[NH2+])C(O)=O
• OpenEye OEToolkits 1.7.6: C(C(C(C(C(=O)O)N)O)O)NC(=[NH2+])N

SMILES CANONICAL

• CACTVS 3.385: N[C@@H]([C@@H](O)[C@H](O)CNC(N)=[NH2+])C(O)=O
• OpenEye OEToolkits 1.7.6: C([C@H]([C@@H]([C@@H](C(=O)O)N)O)O)NC(=[NH2+])N

InChI

• InChI 1.03: InChI=1S/C6H14N4O4/c7-3(5(13)14)4(12)2(11)1-10-6(8)9/h2-4,11-12H,1,7H2,(H,13,14)(H4,8,9,10)/p+1/t2-,3+,4+/m1/s1

InChIKey

• InChI 1.03: LYAOXRAIEOXDDL-UZBSEBFBSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: amino{[(2R,3R,4S)-4-amino-2,3,5-trihydroxy-5-oxopentyl]amino}methaniminium
• OpenEye OEToolkits 1.7.6: [azanyl-[[(2R,3R,4S)-4-azanyl-2,3,5-tris(oxidanyl)-5-oxidanylidene-pentyl]amino]methylidene]azanium

PDB entries

Showing all 1 items

PDB-4m2g:
Crystal structure of non-heme iron oxygenase OrfP in complex with Fe, succinate, and (3R,4R)-dihydroxy-L-Arg