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- ChemComp-DP1: L-N(OMEGA)-NITROARGININE-2,4-L-DIAMINOBUTYRIC AMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: DP1
NameName: L-N(omega)-nitroarginine-2,4-L-diaminobutyric amide

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Chemical information

Composition
Formula: C10H22N8O4 / Number of atoms: 44 / Formula weight: 318.333 / Formal charge: 0
Others

1p6h

ARG

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DP1 / Model coordinates PDB-ID: 1P6H / Parent comp.: ARG
History
Create componentMay 2, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04[O-][N+](=O)NC(=[N@H])NCCCC(C(=O)NC(C(=O)N)CCN)N
CACTVS 3.341NCC[CH](NC(=O)[CH](N)CCCNC(=N)N[N+]([O-])=O)C(N)=O
OpenEye OEToolkits 1.5.0C(CC(C(=O)NC(CCN)C(=O)N)N)CNC(=N)N[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341NCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N[N+]([O-])=O)C(N)=O
OpenEye OEToolkits 1.5.0C(C[C@@H](C(=O)N[C@@H](CCN)C(=O)N)N)CNC(=N)N[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/t6-,7-/m0/s1

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InChIKey

InChI 1.03KUZKVXUOMSVPOA-BQBZGAKWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S)-3-amino-1-carbamoylpropyl]-N~5~-(N-nitrocarbamimidoyl)-L-ornithinamide
OpenEye OEToolkits 1.5.0(2S)-2-amino-N-[(2S)-1,4-diamino-1-oxo-butan-2-yl]-5-[(N-nitrocarbamimidoyl)amino]pentanamide

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PDB entries

Showing all 5 items

PDB-1p6h:
Rat neuronal NOS heme domain with L-N(omega)-nitroarginine-2,4-L-diaminobutyric amide bound

PDB-1p6k:
Rat neuronal NOS D597N mutant heme domain with L-N(omega)-nitroarginine-2,4-L-diaminobutyric amide bound

PDB-1p6l:
Bovine endothelial NOS heme domain with L-N(omega)-nitroarginine-2,4-L-diaminobutyric amide bound

PDB-1q2o:
Bovine endothelial nitric oxide synthase N368D mutant heme domain dimer with L-N(omega)-nitroarginine-2,4-L-diaminobutyramide bound

PDB-1zzu:
Rat nNOS D597N/M336V double mutant with L-N(omega)-Nitroarginine-2,4-L-Diaminobutyric Amide Bound

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