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- ChemComp-AJX: (1S)-1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydroisoquin... -

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Basic information

EntryDatabase: PDB chemical components / ID: AJX
NameName: (1S)-1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-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

6imr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AJX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IMR
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 12.01c4c3C(CCCc1cnc2ccccc12)N(CCc3cc(c4OC)OC)C=O
CACTVS 3.385COc1cc2CCN(C=O)[CH](CCCc3c[nH]c4ccccc34)c2cc1OC
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)C(N(CC2)C=O)CCCc3c[nH]c4c3cccc4

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SMILES CANONICAL

CACTVS 3.385COc1cc2CCN(C=O)[C@@H](CCCc3c[nH]c4ccccc34)c2cc1OC
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)CCCc3c[nH]c4c3cccc4

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InChI

InChI 1.03InChI=1S/C23H26N2O3/c1-27-22-12-16-10-11-25(15-26)21(19(16)13-23(22)28-2)9-5-6-17-14-24-20-8-4-3-7-18(17)20/h3-4,7-8,12-15,21,24H,5-6,9-11H2,1-2H3/t21-/m0/s1

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InChIKey

InChI 1.03HGZABGWOLKSXPI-NRFANRHFSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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