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- ChemComp-JEQ: 5-azanyl-3-[1-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]ind... -

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Basic information

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

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Chemical information

Composition
Formula: C25H26N6 / Number of atoms: 57 / Formula weight: 410.514 / Formal charge: 0
Others

6qrb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JEQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QRB
History
Create componentFeb 19, 2019
Initial releaseMar 18, 2020
External linksUniChem / ChemSpider / 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 3.385Nc1[nH]nc(c2ccc3ccn(C[CH]4CCCN(C4)Cc5ccccc5)c3c2)c1C#N
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2CCCC(C2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N

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SMILES CANONICAL

CACTVS 3.385Nc1[nH]nc(c2ccc3ccn(C[C@@H]4CCCN(C4)Cc5ccccc5)c3c2)c1C#N
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2CCC[C@H](C2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N

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InChI

InChI 1.03InChI=1S/C25H26N6/c26-14-22-24(28-29-25(22)27)21-9-8-20-10-12-31(23(20)13-21)17-19-7-4-11-30(16-19)15-18-5-2-1-3-6-18/h1-3,5-6,8-10,12-13,19H,4,7,11,15-17H2,(H3,27,28,29)/t19-/m1/s1

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InChIKey

InChI 1.03RLAAKYCZJLWQDL-LJQANCHMSA-N

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PDB entries

Showing all 1 items

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

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