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

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Basic information

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

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Chemical information

Composition
Formula: C23H26N2O3 / Number of atoms: 54 / Formula weight: 378.464 / Formal charge: 0
Others

6ind

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AKO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IND
History
Create componentNov 8, 2018
Initial releaseOct 23, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / 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)C
CACTVS 3.385COc1cc2CCN(C=O)[CH](CCc3c[nH]c4cc(C)ccc34)c2cc1OC
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)[nH]cc2CCC3c4cc(c(cc4CCN3C=O)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc2CCN(C=O)[C@@H](CCc3c[nH]c4cc(C)ccc34)c2cc1OC
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)[nH]cc2CC[C@H]3c4cc(c(cc4CCN3C=O)OC)OC

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InChI

InChI 1.03InChI=1S/C23H26N2O3/c1-15-4-6-18-17(13-24-20(18)10-15)5-7-21-19-12-23(28-3)22(27-2)11-16(19)8-9-25(21)14-26/h4,6,10-14,21,24H,5,7-9H2,1-3H3/t21-/m0/s1

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InChIKey

InChI 1.03OIDQRHGTWLIKKZ-NRFANRHFSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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