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- ChemComp-CUX: 2-[[7-[(2~{R},3~{R},4~{S},5~{R})-5-[(~{R})-(4-chlorophenyl)-oxida... -

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Basic information

EntryDatabase: PDB chemical components / ID: CUX
NameName: 2-[[7-[(2~{R},3~{R},4~{S},5~{R})-5-[(~{R})-(4-chlorophenyl)-oxidanyl-methyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethanal

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Chemical information

Composition
Formula: C19H19ClN4O5 / Number of atoms: 48 / Formula weight: 418.831 / Formal charge: 0
Others

6k1s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CUX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6K1S
History
Create componentMay 16, 2019
Modify model coordinates codeMay 28, 2019
Initial releaseJun 19, 2019
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 3.385O[CH]1[CH](O)[CH](O[CH]1[CH](O)c2ccc(Cl)cc2)n3ccc4c(NCC=O)ncnc34
OpenEye OEToolkits 2.0.7c1cc(ccc1C(C2C(C(C(O2)n3ccc4c3ncnc4NCC=O)O)O)O)Cl

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SMILES CANONICAL

CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1[C@H](O)c2ccc(Cl)cc2)n3ccc4c(NCC=O)ncnc34
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)n3ccc4c3ncnc4NCC=O)O)O)O)Cl

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InChI

InChI 1.03InChI=1S/C19H19ClN4O5/c20-11-3-1-10(2-4-11)13(26)16-14(27)15(28)19(29-16)24-7-5-12-17(21-6-8-25)22-9-23-18(12)24/h1-5,7-9,13-16,19,26-28H,6H2,(H,21,22,23)/t13-,14+,15-,16-,19-/m1/s1

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InChIKey

InChI 1.03XDGPGIJAAMLWOB-PPLBCVRQSA-N

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PDB entries

Showing all 1 items

PDB-6k1s:
Discovery of Potent and Selective Covalent Protein Arginine Methyltransferase (PRMT5) Inhibitors

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