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- ChemComp-FTX: (1S)-1-[(7-chloranyl-1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihy... -

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Basic information

EntryDatabase: PDB chemical components / ID: FTX
NameName: (1S)-1-[(7-chloranyl-1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

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Chemical information

Composition
Formula: C21H21ClN2O3 / Number of atoms: 48 / Formula weight: 384.856 / Formal charge: 0
Others

7cbj

Type: non-polymer / PDB classification: HETAIN / Three letter code: FTX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CBJ
History
Create componentJun 15, 2020
Initial releaseJun 16, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1cc2CCN(C=O)[CH](Cc3c[nH]c4c(Cl)cccc34)c2cc1OC
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)C(N(CC2)C=O)Cc3c[nH]c4c3cccc4Cl

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SMILES CANONICAL

CACTVS 3.385COc1cc2CCN(C=O)[C@@H](Cc3c[nH]c4c(Cl)cccc34)c2cc1OC
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)Cc3c[nH]c4c3cccc4Cl

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InChI

InChI 1.03InChI=1S/C21H21ClN2O3/c1-26-19-9-13-6-7-24(12-25)18(16(13)10-20(19)27-2)8-14-11-23-21-15(14)4-3-5-17(21)22/h3-5,9-12,18,23H,6-8H2,1-2H3/t18-/m0/s1

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InChIKey

InChI 1.03FTUNSSCAXJNFIZ-SFHVURJKSA-N

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PDB entries

Showing all 1 items

PDB-7cbj:
Crystal structure of PDE4D catalytic domain in complex with compound 36

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