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- ChemComp-AK0: (1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: AK0
NameName: (1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

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Chemical information

Composition
Formula: C22H23FN2O3 / Number of atoms: 51 / Formula weight: 382.428 / Formal charge: 0
Others

6imt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AK0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IMT
History
Create componentNov 8, 2018
Initial releaseOct 23, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3ccc(c4)F
CACTVS 3.385COc1cc2CCN(C=O)[CH](CCc3c[nH]c4cc(F)ccc34)c2cc1OC
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)C(N(CC2)C=O)CCc3c[nH]c4c3ccc(c4)F

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SMILES CANONICAL

CACTVS 3.385COc1cc2CCN(C=O)[C@@H](CCc3c[nH]c4cc(F)ccc34)c2cc1OC
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)CCc3c[nH]c4c3ccc(c4)F

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InChI

InChI 1.03InChI=1S/C22H23FN2O3/c1-27-21-9-14-7-8-25(13-26)20(18(14)11-22(21)28-2)6-3-15-12-24-19-10-16(23)4-5-17(15)19/h4-5,9-13,20,24H,3,6-8H2,1-2H3/t20-/m0/s1

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InChIKey

InChI 1.03RBONXQJLLSKVHK-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
OpenEye OEToolkits 2.0.6(1~{S})-1-[2-(6-fluoranyl-1~{H}-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline-2-carbaldehyde

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PDB entries

Showing all 1 items

PDB-6imt:
Crystal structure of PDE4D complexed with a novel inhibitor

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