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- ChemComp-VBK: [(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: VBK
NameName: [(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine
Synonyms: 4H,6H,7H-thieno[3,2-c]pyran-4-ylmethanamine; 6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethanamine; 12225896

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Chemical information

Composition
Formula: C8H11NOS / Number of atoms: 22 / Formula weight: 169.244 / Formal charge: 0
Others

7of9

Type: non-polymer / PDB classification: HETAIN / Three letter code: VBK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OF9
History
Create componentMay 5, 2021
Initial releaseNov 2, 2022
External linksUniChem / ChemSpider / PubChem / SureChEMBL / ZINC / 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 3.385NC[CH]1OCCc2sccc12
OpenEye OEToolkits 2.0.7c1csc2c1C(OCC2)CN

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SMILES CANONICAL

CACTVS 3.385NC[C@H]1OCCc2sccc12
OpenEye OEToolkits 2.0.7c1csc2c1[C@H](OCC2)CN

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InChI

InChI 1.03InChI=1S/C8H11NOS/c9-5-7-6-2-4-11-8(6)1-3-10-7/h2,4,7H,1,3,5,9H2/t7-/m1/s1

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InChIKey

InChI 1.03NMVKUIFBCHQTHO-SSDOTTSWSA-N

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PDB entries

Showing all 1 items

PDB-7of9:
Keap1 kelch domain bound to a small molecule fragment

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