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- ChemComp-U7W: 2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thien... -

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Basic information

EntryDatabase: PDB chemical components / ID: U7W
NameName: 2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone

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Chemical information

Composition
Formula: C16H16N4OS / Number of atoms: 38 / Formula weight: 312.389 / Formal charge: 0
Others

7nbt

Type: non-polymer / PDB classification: HETAIN / Three letter code: U7W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NBT
History
Create componentJan 28, 2021
Initial releaseFeb 23, 2022
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 3.385C[CH]1N(CCc2sccc12)C(=O)Cn3nnc4ccccc34
OpenEye OEToolkits 2.0.7CC1c2ccsc2CCN1C(=O)Cn3c4ccccc4nn3

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1N(CCc2sccc12)C(=O)Cn3nnc4ccccc34
OpenEye OEToolkits 2.0.7C[C@H]1c2ccsc2CCN1C(=O)Cn3c4ccccc4nn3

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InChI

InChI 1.03InChI=1S/C16H16N4OS/c1-11-12-7-9-22-15(12)6-8-19(11)16(21)10-20-14-5-3-2-4-13(14)17-18-20/h2-5,7,9,11H,6,8,10H2,1H3/t11-/m0/s1

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InChIKey

InChI 1.03IIZZXFYIZNJNIS-NSHDSACASA-N

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PDB entries

Showing all 1 items

PDB-7nbt:
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 21

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