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- ChemComp-796: N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 796
NameName: N-[(1S)-2-amino-1-(2,4-dichlorobenzyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
Synonyms: NOVARTIS 273796

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Chemical information

Composition
Formula: C19H19Cl2N5OS / Number of atoms: 47 / Formula weight: 436.358 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 796
History
Create componentMay 23, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 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

ACDLabs 10.04O=C(c2sc(c1nc(ncc1)NC)cc2)NC(Cc3ccc(Cl)cc3Cl)CN
CACTVS 3.341CNc1nccc(n1)c2sc(cc2)C(=O)N[CH](CN)Cc3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.5.0CNc1nccc(n1)c2ccc(s2)C(=O)NC(Cc3ccc(cc3Cl)Cl)CN

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SMILES CANONICAL

CACTVS 3.341CNc1nccc(n1)c2sc(cc2)C(=O)N[C@H](CN)Cc3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.5.0CNc1nccc(n1)c2ccc(s2)C(=O)N[C@@H](Cc3ccc(cc3Cl)Cl)CN

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InChI

InChI 1.03InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1

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InChIKey

InChI 1.03HHOVRZGUSBMKKU-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S)-2-amino-1-(2,4-dichlorobenzyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
OpenEye OEToolkits 1.5.0N-[(2S)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl]-5-(2-methylaminopyrimidin-4-yl)thiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2gu8:
Discovery of 2-Pyrimidyl-5-Amidothiophenes as Novel and Potent Inhibitors for AKT: Synthesis and SAR Studies

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