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- ChemComp-L9W: N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: L9W
NameName: N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

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Chemical information

Composition
Formula: C21H19N5O3S / Number of atoms: 49 / Formula weight: 421.472 / Formal charge: 0
Others

6sfc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L9W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SFC
History
Create componentAug 1, 2019
Initial releaseSep 25, 2019
Modify nameJul 7, 2021
Modify aromatic flagJul 7, 2021
External linksUniChem / ChemSpider / BindingDB / 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

CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)c2cnc(NCc3cccc4OCCc34)n5cnnc25
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1ccc(cc1)c2cnc(n3c2nnc3)NCc4cccc5c4CCO5

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)c2cnc(NCc3cccc4OCCc34)n5cnnc25
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1ccc(cc1)c2cnc(n3c2nnc3)NCc4cccc5c4CCO5

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InChI

InChI 1.03InChI=1S/C21H19N5O3S/c1-30(27,28)16-7-5-14(6-8-16)18-12-23-21(26-13-24-25-20(18)26)22-11-15-3-2-4-19-17(15)9-10-29-19/h2-8,12-13H,9-11H2,1H3,(H,22,23)

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InChIKey

InChI 1.03GDDMEOORUYUIJL-UHFFFAOYSA-N

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PDB entries

Showing all 7 items

6sfb

6sfc

6yvi

6yvj

7p3c

7p3g

7p3j

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