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- ChemComp-685: 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 685
NameName: 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide
Synonyms: 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide

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Chemical information

Composition
Formula: C20H23N5O2S / Number of atoms: 51 / Formula weight: 397.494 / Formal charge: 0
Others

3emg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 685 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EMG
History
Create componentOct 7, 2008
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(c1sc(nc1C)c2nc(ncc2)Nc3cc(cc(c3)C)C)NC(C)CO
CACTVS 3.341C[CH](CO)NC(=O)c1sc(nc1C)c2ccnc(Nc3cc(C)cc(C)c3)n2
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)Nc2nccc(n2)c3nc(c(s3)C(=O)NC(C)CO)C)C

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SMILES CANONICAL

CACTVS 3.341C[C@@H](CO)NC(=O)c1sc(nc1C)c2ccnc(Nc3cc(C)cc(C)c3)n2
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)Nc2nccc(n2)c3nc(c(s3)C(=O)N[C@@H](C)CO)C)C

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InChI

InChI 1.03InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1

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InChIKey

InChI 1.03PEGXADGTBNRSGV-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide
OpenEye OEToolkits 1.5.02-[2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-3emg:
Discovery and SAR of novel 4-thiazolyl-2-phenylaminopyrimidines as potent inhibitors of spleen tyrosine kinase (SYK)

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