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- ChemComp-F5J: 7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: F5J
NameName: 7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C17H18N4O4 / Number of atoms: 43 / Formula weight: 342.349 / Formal charge: 0
Others

6ckc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F5J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CKC
History
Create componentFeb 28, 2018
Initial releaseMay 16, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / PubChem / 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 12.01c2cc1c(ncnc1n2C4C(C(O)C(C(c3ccccc3)O)O4)O)N
CACTVS 3.385Nc1ncnc2n(ccc12)[CH]3O[CH]([CH](O)[CH]3O)[CH](O)c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(C2C(C(C(O2)n3ccc4c3ncnc4N)O)O)O

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(ccc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)[C@H](O)c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)n3ccc4c3ncnc4N)O)O)O

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InChI

InChI 1.03InChI=1S/C17H18N4O4/c18-15-10-6-7-21(16(10)20-8-19-15)17-13(24)12(23)14(25-17)11(22)9-4-2-1-3-5-9/h1-8,11-14,17,22-24H,(H2,18,19,20)/t11-,12+,13-,14-,17-/m1/s1

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InChIKey

InChI 1.03WWOOWAHTEXIWBO-QFRSUPTLSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.6(2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(~{R})-oxidanyl(phenyl)methyl]oxolane-3,4-diol

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PDB entries

Showing all 1 items

PDB-6ckc:
Structure of PRMT5:MEP50 in complex with LLY-283, a potent and selective inhibitor of PRMT5, with antitumor activity

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