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- ChemComp-0TF: N~6~-D-ornithyl-L-lysine -

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Basic information

EntryDatabase: PDB chemical components / ID: 0TF
NameName: N~6~-D-ornithyl-L-lysine

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Chemical information

Composition
Formula: C11H24N4O3 / Number of atoms: 42 / Formula weight: 260.333 / Formal charge: 0
Others

4ffp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0TF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FFP
History
Create componentJun 6, 2012
Initial releaseSep 14, 2012
External linksUniChem / ChemSpider / 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 12.01O=C(O)C(N)CCCCNC(=O)C(N)CCCN
CACTVS 3.370NCCC[CH](N)C(=O)NCCCC[CH](N)C(O)=O
OpenEye OEToolkits 1.7.6C(CCNC(=O)C(CCCN)N)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.370NCCC[C@@H](N)C(=O)NCCCC[C@H](N)C(O)=O
OpenEye OEToolkits 1.7.6C(CCNC(=O)[C@@H](CCCN)N)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C11H24N4O3/c12-6-3-5-8(13)10(16)15-7-2-1-4-9(14)11(17)18/h8-9H,1-7,12-14H2,(H,15,16)(H,17,18)/t8-,9+/m1/s1

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InChIKey

InChI 1.03AOOVWOOUTNDWMA-BDAKNGLRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~6~-D-ornithyl-L-lysine
OpenEye OEToolkits 1.7.6(2S)-2-azanyl-6-[[(2R)-2,5-bis(azanyl)pentanoyl]amino]hexanoic acid

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PDB entries

Showing all 3 items

PDB-4ffm:
PylC in complex with L-lysine-Ne-D-ornithine (cocrystallized with L-lysine-Ne-D-ornithine)

PDB-4ffp:
PylC in complex with L-lysine-Ne-D-ornithine (cocrystallized with L-lysine and D-ornithine)

PDB-4j4b:
PylD in complex with L-lysine-Ne-D-ornithine and NADH

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