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- ChemComp-HWN: 3-[[6-tert-butyl-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]th... -

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Basic information

EntryDatabase: PDB chemical components / ID: HWN
NameName: 3-[[6-tert-butyl-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile

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Chemical information

Composition
Formula: C20H30N6S / Number of atoms: 57 / Formula weight: 386.557 / Formal charge: 0
Others

6qdf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HWN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QDF
History
Create componentJan 2, 2019
Initial releaseMay 6, 2020
Modify aromatic flagSep 6, 2023
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 3.385CN1CC[CH](C1)N(C)c2nc3cc(sc3c(n2)N(C)CCC#N)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)C3CCN(C3)C)N(C)CCC#N

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SMILES CANONICAL

CACTVS 3.385CN1CC[C@@H](C1)N(C)c2nc3cc(sc3c(n2)N(C)CCC#N)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)[C@H]3CCN(C3)C)N(C)CCC#N

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InChI

InChI 1.06InChI=1S/C20H30N6S/c1-20(2,3)16-12-15-17(27-16)18(25(5)10-7-9-21)23-19(22-15)26(6)14-8-11-24(4)13-14/h12,14H,7-8,10-11,13H2,1-6H3/t14-/m0/s1

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InChIKey

InChI 1.06IIIBKWKCKFKYOT-AWEZNQCLSA-N

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PDB entries

Showing all 1 items

PDB-6qdf:
Leishmania major N-myristoyltransferase in complex with thienopyrimidine inhibitor IMP-0000096

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