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- ChemComp-DP9: L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: DP9
NameName: L-N(omega)-nitroarginine-(4R)-amino-L-proline amide

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Chemical information

Composition
Formula: C11H22N8O4 / Number of atoms: 45 / Formula weight: 330.344 / Formal charge: 0
Others

1p6j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DP9 / Model coordinates PDB-ID: 1P6J
History
Create componentMay 6, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / SureChEMBL / ZINC / 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 10.04O=C(NC1CC(C(=O)N)NC1)C(N)CCCNC(=[N@H])N[N+]([O-])=O
CACTVS 3.341N[CH](CCCNC(=N)N[N+]([O-])=O)C(=O)N[CH]1CN[CH](C1)C(N)=O
OpenEye OEToolkits 1.5.0C1C(CNC1C(=O)N)NC(=O)C(CCCNC(=N)N[N+](=O)[O-])N

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(=O)N[C@H]1CN[C@@H](C1)C(N)=O
OpenEye OEToolkits 1.5.0C1[C@H](CN[C@@H]1C(=O)N)NC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])N

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InChI

InChI 1.03InChI=1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/t6-,7+,8+/m1/s1

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InChIKey

InChI 1.03IUFRDGFKAVLPFZ-CSMHCCOUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4R)-4-{[N~5~-(N-nitrocarbamimidoyl)-L-ornithyl]amino}-L-prolinamide
OpenEye OEToolkits 1.5.0(2S,4R)-4-[[(2S)-2-amino-5-[(N-nitrocarbamimidoyl)amino]pentanoyl]amino]pyrrolidine-2-carboxamide

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PDB entries

Showing all 6 items

PDB-1p6j:
Rat neuronal NOS heme domain with L-N(omega)-nitroarginine-(4R)-amino-L-proline amide bound

PDB-1p6n:
Bovine endothelial NOS heme domain with L-N(omega)-nitroarginine-(4R)-amino-L-proline amide bound

PDB-1zzq:
Rat nNOS D597N mutant with L-N(omega)-Nitroarginine-(4R)-amino-L-proline amide bound

PDB-1zzr:
Rat nNOS D597N/M336V double mutant with L-N(omega)-Nitroarginine-(4R)-amino-L-proline amide bound

PDB-1zzs:
Bovine eNOS N368D single mutant with L-N(omega)-Nitroarginine-(4R)-Amino-L-Proline Amide Bound

PDB-1zzt:
Bovine eNOS N368D/V106M double mutant with L-N(omega)-Nitroarginine-(4R)-Amino-L-Proline Amide Bound

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