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- ChemComp-W5S: 7-[(furan-2-yl)methyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: W5S
NameName: 7-[(furan-2-yl)methyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C13H14N4O / Number of atoms: 32 / Formula weight: 242.276 / Formal charge: 0
Others

5rsc

Type: non-polymer / PDB classification: HETAIN / Three letter code: W5S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RSC
History
Create componentSep 29, 2020
Initial releaseDec 16, 2020
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

ACDLabs 12.01n1(c2c(c(c1C)C)c(ncn2)N)Cc3ccco3
CACTVS 3.385Cc1n(Cc2occc2)c3ncnc(N)c3c1C
OpenEye OEToolkits 2.0.7Cc1c(n(c2c1c(ncn2)N)Cc3ccco3)C

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SMILES CANONICAL

CACTVS 3.385Cc1n(Cc2occc2)c3ncnc(N)c3c1C
OpenEye OEToolkits 2.0.7Cc1c(n(c2c1c(ncn2)N)Cc3ccco3)C

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InChI

InChI 1.03InChI=1S/C13H14N4O/c1-8-9(2)17(6-10-4-3-5-18-10)13-11(8)12(14)15-7-16-13/h3-5,7H,6H2,1-2H3,(H2,14,15,16)

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InChIKey

InChI 1.03JOCMWXDUQHVTDD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-[(furan-2-yl)methyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.77-(furan-2-ylmethyl)-5,6-dimethyl-pyrrolo[2,3-d]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-5rsc:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000003888754

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