ChemComp-3AR: N-OMEGA-PROPYL-L-ARGININE

Basic information

• Entry: Database: PDB chemical components / ID: 3AR
• Name: Name: N-omega-propyl-L-arginine

Chemical information

Composition

Formula: C₉H₂₁N₄O₂ / Number of atoms: 36 / Formula weight: 217.289 / Formal charge: 1

Others

1mmv

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: X / Three letter code: 3AR / Model coordinates PDB-ID: 1MMV

History

Create component	Sep 19, 2002
Modify descriptor	Jun 4, 2011

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Details

SMILES

• ACDLabs 10.04: O=C(O)C(N)CCCN\C(=[NH2+])NCCC
• CACTVS 3.341: CCCNC(=[NH2+])NCCC[CH](N)C(O)=O
• OpenEye OEToolkits 1.5.0: CCCNC(=[NH2+])NCCCC(C(=O)O)N

SMILES CANONICAL

• CACTVS 3.341: CCCNC(=[NH2+])NCCC[C@H](N)C(O)=O
• OpenEye OEToolkits 1.5.0: CCCNC(=[NH2+])NCCC[C@@H](C(=O)O)N

InChI

• InChI 1.03: InChI=1S/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1

InChIKey

• InChI 1.03: AOMXURITGZJPKB-ZETCQYMHSA-O

SYSTEMATIC NAME

• ACDLabs 10.04: {[(4S)-4-amino-4-carboxybutyl]amino}(propylamino)methaniminium
• OpenEye OEToolkits 1.5.0: [[[(4S)-4-amino-5-hydroxy-5-oxo-pentyl]amino]-propylamino-methylidene]azanium

PDB entries

Showing all 3 items

PDB-1mmv:
Rat neuronal NOS heme domain with NG-propyl-L-arginine bound

PDB-1qw4:
Crystal Structure of Murine Inducible Nitric Oxide Synthase Oxygenase Domain in complex with N-omega-propyl-L-arginine.

PDB-1qw6:
Rat neuronal nitric oxide synthase oxygenase domain in complex with N-omega-propyl-L-Arg.