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- ChemComp-4HX: (4R)-4-(HYDROXY{N~5~-[IMINO(NITROAMINO)METHYL]-L-ORNITHYL}AMINO)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4HX
NameName: (4R)-4-(hydroxy{N~5~-[imino(nitroamino)methyl]-L-ornithyl}amino)-L-prolinamide
Synonyms: 4-N-(NW-NITRO-L-ARGININYL)-TRANS-4-HYDROXYAMINO-L-PROLINE AMIDE

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Chemical information

Composition
Formula: C11H22N8O5 / Number of atoms: 46 / Formula weight: 346.343 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4HX
History
Create componentAug 7, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=C(N)C1NCC(N(O)C(=O)C(N)CCCNC(=[N@H])N[N+]([O-])=O)C1
CACTVS 3.341N[CH](CCCNC(=N)N[N+]([O-])=O)C(=O)N(O)[CH]1CN[CH](C1)C(N)=O
OpenEye OEToolkits 1.5.0[H]N=C(NCCCC(C(=O)N(C1CC(NC1)C(=O)N)O)N)N[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(=O)N(O)[C@H]1CN[C@@H](C1)C(N)=O
OpenEye OEToolkits 1.5.0[H]/N=C(/NCCC[C@@H](C(=O)N([C@@H]1C[C@H](NC1)C(=O)N)O)N)\N[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C11H22N8O5/c12-7(2-1-3-15-11(14)17-19(23)24)10(21)18(22)6-4-8(9(13)20)16-5-6/h6-8,16,22H,1-5,12H2,(H2,13,20)(H3,14,15,17)/t6-,7+,8+/m1/s1

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InChIKey

InChI 1.03CTHMJCQUZVLLJU-CSMHCCOUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4R)-4-{hydroxy[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]-hydroxy-amino]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2hx4:
Rat nNOS heme domain complexed with 4-N-(Nw-nitro-L-argininyl)-trans-4-hydroxyamino-L-proline amide

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