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- ChemComp-JLO: (2E,4E)-3-methyl-5-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quin... -

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Basic information

EntryDatabase: PDB chemical components / ID: JLO
NameName: (2E,4E)-3-methyl-5-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)penta-2,4-dienal

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Chemical information

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

6c7z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JLO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C7Z
History
Create componentJan 24, 2018
Initial releaseApr 25, 2018
External linksUniChem / ChemSpider / PubChem / 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 12.01c13cc(cc2c1N(CCC2)CCC3)[C@H]=C/C(C)=C/C=O
CACTVS 3.385CC(=CC=O)C=Cc1cc2CCCN3CCCc(c1)c23
OpenEye OEToolkits 2.0.6CC(=CC=O)C=Cc1cc2c3c(c1)CCCN3CCC2

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SMILES CANONICAL

CACTVS 3.385CC(=C/C=O)\C=C\c1cc2CCCN3CCCc(c1)c23
OpenEye OEToolkits 2.0.6C/C(=C\C=O)/C=C/c1cc2c3c(c1)CCCN3CCC2

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InChI

InChI 1.03InChI=1S/C18H21NO/c1-14(8-11-20)6-7-15-12-16-4-2-9-19-10-3-5-17(13-15)18(16)19/h6-8,11-13H,2-5,9-10H2,1H3/b7-6+,14-8+

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InChIKey

InChI 1.03LJFLJZQWTCHPOI-MDVYSFJGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E,4E)-3-methyl-5-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)penta-2,4-dienal
OpenEye OEToolkits 2.0.6(2~{E},4~{E})-5-(1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8-trien-7-yl)-3-methyl-penta-2,4-dienal

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PDB entries

Showing all 1 items

PDB-6c7z:
Crystal structure of the Q108K:K40L:T51V:R58F mutant of human Cellular Retinol Binding Protein II in complex with synthetic Ligand Julolidine

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