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- ChemComp-2LQ: 4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine -

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Basic information

EntryDatabase: PDB chemical components / ID: 2LQ
NameName: 4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine

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Chemical information

Composition
Formula: C18H24N2O3 / Number of atoms: 47 / Formula weight: 316.395 / Formal charge: 0
Others

4pbt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2LQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PBT
History
Create componentApr 15, 2014
Initial releaseJul 23, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / PubChem / 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)Cc1ccc(cc1)NC(=O)C2CCC=CCCC2
CACTVS 3.385N[CH](Cc1ccc(NC(=O)[CH]2CCCC=CCC2)cc1)C(O)=O
OpenEye OEToolkits 1.9.2c1cc(ccc1CC(C(=O)O)N)NC(=O)C2CCCC=CCC2

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SMILES CANONICAL

CACTVS 3.385N[C@@H](Cc1ccc(NC(=O)[C@@H]2CCC\C=C\CC2)cc1)C(O)=O
OpenEye OEToolkits 1.9.2c1cc(ccc1C[C@@H](C(=O)O)N)NC(=O)[C@@H]2CCC/C=C/CC2

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InChI

InChI 1.03InChI=1S/C18H24N2O3/c19-16(18(22)23)12-13-8-10-15(11-9-13)20-17(21)14-6-4-2-1-3-5-7-14/h1-2,8-11,14,16H,3-7,12,19H2,(H,20,21)(H,22,23)/b2-1+/t14-,16-/m0/s1

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InChIKey

InChI 1.03NTVNNTNXRKFWIK-BJEUKDNBSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine
OpenEye OEToolkits 1.9.2(2S)-2-azanyl-3-[4-[[(1R,4E)-cyclooct-4-en-1-yl]carbonylamino]phenyl]propanoic acid

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PDB entries

Showing all 1 items

PDB-4pbt:
Crystal structure of the M. jannaschii G2 tRNA synthetase variant bound to 4-trans-cyclooctene-amidopheylalanine (Tco-amF)

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