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- ChemComp-UGX: N-(2,2-dimethylpropyl)-2-[1-oxo-7-(thiophen-3-yl)-1,2,3,4-tetrahy... -

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Basic information

EntryDatabase: PDB chemical components / ID: UGX
NameName: N-(2,2-dimethylpropyl)-2-[1-oxo-7-(thiophen-3-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide

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Chemical information

Composition
Formula: C18H23N3O2S / Number of atoms: 47 / Formula weight: 345.459 / Formal charge: 0
Others

4bzn

Type: non-polymer / PDB classification: HETAIN / Three letter code: UGX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BZN
History
Create componentJul 29, 2013
Initial releaseOct 30, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / PubChem / 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=C3c2n(cc(c1ccsc1)c2)C(CC(=O)NCC(C)(C)C)CN3
CACTVS 3.385CC(C)(C)CNC(=O)C[CH]1CNC(=O)c2cc(cn12)c3cscc3
OpenEye OEToolkits 1.9.2CC(C)(C)CNC(=O)CC1CNC(=O)c2n1cc(c2)c3ccsc3

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)CNC(=O)C[C@H]1CNC(=O)c2cc(cn12)c3cscc3
OpenEye OEToolkits 1.9.2CC(C)(C)CNC(=O)C[C@H]1CNC(=O)c2n1cc(c2)c3ccsc3

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InChI

InChI 1.03InChI=1S/C18H23N3O2S/c1-18(2,3)11-20-16(22)7-14-8-19-17(23)15-6-13(9-21(14)15)12-4-5-24-10-12/h4-6,9-10,14H,7-8,11H2,1-3H3,(H,19,23)(H,20,22)/t14-/m0/s1

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InChIKey

InChI 1.03PNMQDIXULZYDDT-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2,2-dimethylpropyl)-2-[(4S)-1-oxo-7-(thiophen-3-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide
OpenEye OEToolkits 1.9.2N-(2,2-dimethylpropyl)-2-[(4S)-1-oxidanylidene-7-thiophen-3-yl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-4bzn:
Crystal structure of PIM1 in complex with a Pyrrolo(1,2-a)Pyrazinone inhibitor

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