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- ChemComp-LMC: (2E,4E,6E)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-yli... -

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Basic information

EntryDatabase: PDB chemical components / ID: LMC
NameName: (2E,4E,6E)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)hexa-2,4-dienal
Synonyms: (2E,4E,6Z)-3-methyl-6-(1,3,3-trimethylindolin-2-ylidene)hexa-2,4-dienal

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Chemical information

Composition
Formula: C18H21NO / Number of atoms: 41 / Formula weight: 267.365 / Formal charge: 0
Others

3fep

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LMC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FEP
History
Create componentDec 9, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Nikkaji / 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 10.04O=C\C=C(\C=C\C=C2\N(c1ccccc1C2(C)C)C)C
CACTVS 3.341CN1c2ccccc2C(C)(C)C1=CC=CC(C)=CC=O
OpenEye OEToolkits 1.5.0CC(=CC=O)C=CC=C1C(c2ccccc2N1C)(C)C

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SMILES CANONICAL

CACTVS 3.341CN1c2ccccc2C(C)(C)/C1=C\C=C\C(/C)=C/C=O
OpenEye OEToolkits 1.5.0C/C(=C\C=O)/C=C/C=C/1\C(c2ccccc2N1C)(C)C

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InChI

InChI 1.03InChI=1S/C18H21NO/c1-14(12-13-20)8-7-11-17-18(2,3)15-9-5-6-10-16(15)19(17)4/h5-13H,1-4H3/b8-7+,14-12+,17-11+

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InChIKey

InChI 1.03UGINWNVBXWWHCS-RZZAMGAFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E,4E,6E)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)hexa-2,4-dienal
OpenEye OEToolkits 1.5.0(2E,4E,6E)-3-methyl-6-(1,3,3-trimethylindol-2-ylidene)hexa-2,4-dienal

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PDB entries

Showing all 4 items

PDB-3fep:
Crystal structure of the R132K:R111L:L121E:R59W-CRABPII mutant complexed with a synthetic ligand (merocyanin) at 2.60 angstrom resolution.

PDB-4qgv:
Crystal structure of the R132K:R111L mutant of Cellular Retinoic Acid Binding ProteinII complexed with a synthetic ligand (Merocyanine) at 1.73 angstrom resolution.

PDB-4qgw:
Crystal structure of the R132K:R111L:L121D mutant of Cellular Retinoic Acid Binding ProteinII complexed with a synthetic ligand (Merocyanine) at 1.77 angstrom resolution

PDB-4qgx:
Crystal structure of the R132K:R111L:L121E mutant of Cellular Retinoic Acid Binding ProteinII complexed with a synthetic ligand (Merocyanine) at 1.47 angstrom resolution

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