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- ChemComp-HXQ: 4-[ethyl(methyl)amino]-2-[methyl-(1-methylpiperidin-4-yl)amino]-~... -

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Basic information

EntryDatabase: PDB chemical components / ID: HXQ
NameName: 4-[ethyl(methyl)amino]-2-[methyl-(1-methylpiperidin-4-yl)amino]-~{N}-(1,3,5-trimethylpyrazol-4-yl)quinazoline-6-sulfonamide

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Chemical information

Composition
Formula: C24H36N8O2S / Number of atoms: 71 / Formula weight: 500.66 / Formal charge: 0
Others

6qdh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HXQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QDH
History
Create componentJan 2, 2019
Initial releaseMay 6, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385CCN(C)c1nc(nc2ccc(cc12)[S](=O)(=O)Nc3c(C)nn(C)c3C)N(C)C4CCN(C)CC4
OpenEye OEToolkits 2.0.6CCN(C)c1c2cc(ccc2nc(n1)N(C)C3CCN(CC3)C)S(=O)(=O)Nc4c(nn(c4C)C)C

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SMILES CANONICAL

CACTVS 3.385CCN(C)c1nc(nc2ccc(cc12)[S](=O)(=O)Nc3c(C)nn(C)c3C)N(C)C4CCN(C)CC4
OpenEye OEToolkits 2.0.6CCN(C)c1c2cc(ccc2nc(n1)N(C)C3CCN(CC3)C)S(=O)(=O)Nc4c(nn(c4C)C)C

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InChI

InChI 1.03InChI=1S/C24H36N8O2S/c1-8-30(5)23-20-15-19(35(33,34)28-22-16(2)27-32(7)17(22)3)9-10-21(20)25-24(26-23)31(6)18-11-13-29(4)14-12-18/h9-10,15,18,28H,8,11-14H2,1-7H3

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InChIKey

InChI 1.03FKMXYCIDOKESEP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6qdh:
Leishmania major N-myristoyltransferase in complex with quinazoline inhibitor IMP-0000906

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