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- ChemComp-JD8: 5-azanyl-3-[1-[[(2~{R})-1-methylpiperidin-2-yl]methyl]indol-6-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: JD8
NameName: 5-azanyl-3-[1-[[(2~{R})-1-methylpiperidin-2-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

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Chemical information

Composition
Formula: C19H22N6 / Number of atoms: 47 / Formula weight: 334.418 / Formal charge: 0
Others

6qr4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JD8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QR4
History
Create componentFeb 19, 2019
Initial releaseSep 18, 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 3.385CN1CCCC[CH]1Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N
OpenEye OEToolkits 2.0.7CN1CCCCC1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N

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SMILES CANONICAL

CACTVS 3.385CN1CCCC[C@@H]1Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N
OpenEye OEToolkits 2.0.7CN1CCCC[C@@H]1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N

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InChI

InChI 1.03InChI=1S/C19H22N6/c1-24-8-3-2-4-15(24)12-25-9-7-13-5-6-14(10-17(13)25)18-16(11-20)19(21)23-22-18/h5-7,9-10,15H,2-4,8,12H2,1H3,(H3,21,22,23)/t15-/m1/s1

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InChIKey

InChI 1.03SXMWJVDDIHQQEA-OAHLLOKOSA-N

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PDB entries

Showing all 1 items

PDB-6qr4:
Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor

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