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- ChemComp-1NR: 4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1NR
NameName: 4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide

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Chemical information

Composition
Formula: C19H27N5O2S / Number of atoms: 54 / Formula weight: 389.515 / Formal charge: 0
Others

4jt8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1NR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JT8
History
Create componentApr 5, 2013
Initial releaseApr 24, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(NCCC3CCN(c2ncnc1c2sc(c1)C(=O)N)CC3)C(C)(C)C
CACTVS 3.370CC(C)(C)C(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O
OpenEye OEToolkits 1.7.6CC(C)(C)C(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)C(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O
OpenEye OEToolkits 1.7.6CC(C)(C)C(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2

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InChI

InChI 1.03InChI=1S/C19H27N5O2S/c1-19(2,3)18(26)21-7-4-12-5-8-24(9-6-12)17-15-13(22-11-23-17)10-14(27-15)16(20)25/h10-12H,4-9H2,1-3H3,(H2,20,25)(H,21,26)

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InChIKey

InChI 1.03NSPKBHVNVJWICU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide
OpenEye OEToolkits 1.7.64-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide

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PDB entries

Showing all 1 items

PDB-4jt8:
Crystal Structure of human SIRT3 with ELT inhibitor 28 [4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide[

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