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Yorodumi- ChemComp-4SI: 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-... -
+Open data
-Basic information
Entry | Database: PDB chemical components / ID: 4SI |
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Name | Name: |
-Chemical information
Composition | Formula: C23H22ClN5O / Number of atoms: 52 / Formula weight: 419.907 / Formal charge: 0 | ||||
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Others | Type: non-polymer / PDB classification: HETAIN / Three letter code: 4SI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7REG | ||||
History |
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External links | UniChem / ChemSpider / 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 2.0.7 | |
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-SMILES CANONICAL
CACTVS 3.385 | OpenEye OEToolkits 2.0.7 | |
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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 2.0.7 | |
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-PDB entries
Showing all 2 items
PDB-7reg:
DfrA1 complexed with NADPH and 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228)
PDB-7rgo:
DfrA5 complexed with NADPH and 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228)