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- ChemComp-JM6: N~5~-[4-(methylsulfanyl)butanimidoyl]-L-ornithine -

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Basic information

EntryDatabase: PDB chemical components / ID: JM6
NameName: N~5~-[4-(methylsulfanyl)butanimidoyl]-L-ornithine

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Chemical information

Composition
Formula: C10H21N3O2S / Number of atoms: 37 / Formula weight: 247.358 / Formal charge: 0
Others

3jt6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JM6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3JT6
History
Create componentSep 15, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 11.02O=C(O)C(N)CCCNC(=[N@H])CCCSC
CACTVS 3.352CSCCCC(=N)NCCC[CH](N)C(O)=O
OpenEye OEToolkits 1.7.0CSCCCC(=N)NCCCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.352CSCCCC(=N)NCCC[C@H](N)C(O)=O
OpenEye OEToolkits 1.7.0[H]/N=C(/CCCSC)\NCCC[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C10H21N3O2S/c1-16-7-3-5-9(12)13-6-2-4-8(11)10(14)15/h8H,2-7,11H2,1H3,(H2,12,13)(H,14,15)/t8-/m0/s1

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InChIKey

InChI 1.03BHXCYHGJTSQWOB-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 11.02N~5~-[(1Z)-4-(methylsulfanyl)butanimidoyl]-L-ornithine
OpenEye OEToolkits 1.6.1(2S)-2-azanyl-5-(4-methylsulfanylbutanimidoylamino)pentanoic acid

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PDB entries

Showing all 2 items

PDB-3jt6:
Structure of neuronal nitric oxide synthase heme domain complexed with N~5~-[4-(methylsulfanyl)butanimidoyl]-L-ornithine

PDB-3jta:
Structure of neuronal nitric oxide synthase heme domain in the ferrous state complexed with N~5~-[4-(methylsulfanyl)butanimidoyl]-L-ornithine

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