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- ChemComp-JEH: 5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]met... -

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Basic information

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

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Chemical information

Composition
Formula: C27H31N7 / Number of atoms: 65 / Formula weight: 453.582 / Formal charge: 0
Others

6qrd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JEH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QRD
History
Create componentFeb 19, 2019
Initial releaseSep 18, 2019
External linksUniChem / ChemSpider / Brenda / PubChem / 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 3.385CC(C)N1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2
OpenEye OEToolkits 2.0.7CC(C)N1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N

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SMILES CANONICAL

CACTVS 3.385CC(C)N1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2
OpenEye OEToolkits 2.0.7CC(C)N1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N

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InChI

InChI 1.03InChI=1S/C27H31N7/c1-19(2)33-13-11-32(12-14-33)17-20-3-5-21(6-4-20)18-34-10-9-22-7-8-23(15-25(22)34)26-24(16-28)27(29)31-30-26/h3-10,15,19H,11-14,17-18H2,1-2H3,(H3,29,30,31)

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InChIKey

InChI 1.03ZLJXHHAUABPXJM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

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

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