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- ChemComp-HWW: 3-[[6-~{tert}-butyl-2-[3-(dimethylamino)propyl-methyl-amino]thien... -

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Basic information

EntryDatabase: PDB chemical components / ID: HWW
NameName: 3-[[6-~{tert}-butyl-2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile

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Chemical information

Composition
Formula: C20H32N6S / Number of atoms: 59 / Formula weight: 388.573 / Formal charge: 0
Others

6qde

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HWW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QDE
History
Create componentJan 2, 2019
Initial releaseMay 6, 2020
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 3.385CN(C)CCCN(C)c1nc2cc(sc2c(n1)N(C)CCC#N)C(C)(C)C
OpenEye OEToolkits 2.0.6CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)CCCN(C)C)N(C)CCC#N

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SMILES CANONICAL

CACTVS 3.385CN(C)CCCN(C)c1nc2cc(sc2c(n1)N(C)CCC#N)C(C)(C)C
OpenEye OEToolkits 2.0.6CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)CCCN(C)C)N(C)CCC#N

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InChI

InChI 1.03InChI=1S/C20H32N6S/c1-20(2,3)16-14-15-17(27-16)18(25(6)12-8-10-21)23-19(22-15)26(7)13-9-11-24(4)5/h14H,8-9,11-13H2,1-7H3

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InChIKey

InChI 1.03IEVFUBDHAUXBHH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6qde:
Leishmania major N-myristoyltransferase in complex with thienopyrimidine inhibitor IMP-0000877

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