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- ChemComp-S19: 2-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[(4-methylph... -

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Basic information

EntryDatabase: PDB chemical components / ID: S19
NameName: 2-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide
Synonyms: GSK143

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Chemical information

Composition
Formula: C17H22N6O2 / Number of atoms: 47 / Formula weight: 342.396 / Formal charge: 0
Others

3srv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S19 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SRV
History
Create componentJul 12, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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(N)c1c(nc(nc1)NC2CCOCC2N)Nc3ccc(cc3)C
CACTVS 3.370Cc1ccc(Nc2nc(N[CH]3CCOC[CH]3N)ncc2C(N)=O)cc1
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)Nc2c(cnc(n2)NC3CCOCC3N)C(=O)N

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)Nc2c(cnc(n2)N[C@@H]3CCOC[C@@H]3N)C(=O)N

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InChI

InChI 1.03InChI=1S/C17H22N6O2/c1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/m0/s1

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InChIKey

InChI 1.03KBPYMFSSFLOJPH-UONOGXRCSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide
OpenEye OEToolkits 1.7.22-[[(3R,4R)-3-azanyloxan-4-yl]amino]-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide

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PDB entries

Showing all 1 items

PDB-3srv:
Crystal structure of spleen tyrosine kinase (SYK) in complex with a diaminopyrimidine carboxamide inhibitor

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