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Yorodumi- ChemComp-2XM: 2,2'-((4-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthi... -
+Open data
-Basic information
Entry | Database: PDB chemical components / ID: 2XM |
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Name | Name: Synonyms: 2,2'-{[4-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)benzene-1,2-diyl]bis(oxy)}diethanol |
-Chemical information
Composition | Formula: C21H27N5O4S2 / Number of atoms: 59 / Formula weight: 477.6 / Formal charge: 0 | ||||||||||||
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Others | Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2XM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q1C | ||||||||||||
History |
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External links | UniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search |
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Details
-SMILES
ACDLabs 12.01 | CACTVS 3.385 | OpenEye OEToolkits 1.7.6 | |
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-SMILES CANONICAL
CACTVS 3.385 | OpenEye OEToolkits 1.7.6 | |
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-InChI
InChI 1.03 |
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-InChIKey
InChI 1.03 |
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-SYSTEMATIC NAME
ACDLabs 12.01 | OpenEye OEToolkits 1.7.6 | |
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-PDB entries
Showing all 1 items
PDB-4q1c:
Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 8 {2,2'-[{4-[(2R)-4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-2,3-dihydro-1,3-thiazol-2-yl]benzene-1,2-diyl}bis(oxy)]diethanol}