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- ChemComp-U6T: 4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyc... -

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Basic information

EntryDatabase: PDB chemical components / ID: U6T
NameName: 4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide

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Chemical information

Composition
Formula: C19H19F3N6O3S / Number of atoms: 51 / Formula weight: 468.453 / Formal charge: 0
Others

7nb1

Type: non-polymer / PDB classification: HETAIN / Three letter code: U6T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NB1
History
Create componentJan 25, 2021
Initial releaseOct 13, 2021
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

CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3CC[CH](CC3)C(=O)Nc4ccc(cc4)[S](=O)(=O)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)C2CCC(CC2)n3cnc4c3ncnc4N)S(=O)(=O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3CC[C@@H](CC3)C(=O)Nc4ccc(cc4)[S](=O)(=O)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)C2CCC(CC2)n3cnc4c3ncnc4N)S(=O)(=O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C19H19F3N6O3S/c20-19(21,22)32(30,31)14-7-3-12(4-8-14)27-18(29)11-1-5-13(6-2-11)28-10-26-15-16(23)24-9-25-17(15)28/h3-4,7-11,13H,1-2,5-6H2,(H,27,29)(H2,23,24,25)/t11-,13+

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InChIKey

InChI 1.03QWZUCMUBFGMZFO-BJHJDKERSA-N

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PDB entries

Showing all 1 items

PDB-7nb1:
Crystal structure of human choline alpha in complex with an inhibitor

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