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- ChemComp-JGN: [(2~{S},4~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]-4-methox... -

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Basic information

EntryDatabase: PDB chemical components / ID: JGN
NameName: [(2~{S},4~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]-4-methoxy-piperidin-2-yl]methanol

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Chemical information

Composition
Formula: C18H26N2O2 / Number of atoms: 48 / Formula weight: 302.411 / Formal charge: 0
Others

6qsx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JGN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QSX
History
Create componentFeb 25, 2019
Initial releaseMar 27, 2019
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CO[CH]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[CH](CO)C1
OpenEye OEToolkits 2.0.7Cc1cc(c2c(c1CN3CCC(CC3CO)OC)cc[nH]2)C

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SMILES CANONICAL

CACTVS 3.385CO[C@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@H](CO)C1
OpenEye OEToolkits 2.0.7Cc1cc(c2c(c1CN3CC[C@@H](C[C@H]3CO)OC)cc[nH]2)C

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InChI

InChI 1.03InChI=1S/C18H26N2O2/c1-12-8-13(2)18-16(4-6-19-18)17(12)10-20-7-5-15(22-3)9-14(20)11-21/h4,6,8,14-15,19,21H,5,7,9-11H2,1-3H3/t14-,15-/m0/s1

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InChIKey

InChI 1.03MBNDMTBONUNJAQ-GJZGRUSLSA-N

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PDB entries

Showing all 1 items

PDB-6qsx:
Complement factor B protease domain in complex with the reversible inhibitor ((2S,4S)-1-((5,7-dimethyl-1H-indol-4-yl)methyl)-4-methoxypiperidin-2-yl)methanol.

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