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- ChemComp-KFU: (3S)-5-chloro-N-(isoquinolin-4-yl)-2,3-dihydro-1-benzofuran-3-car... -

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Basic information

EntryDatabase: PDB chemical components / ID: KFU
NameName: (3S)-5-chloro-N-(isoquinolin-4-yl)-2,3-dihydro-1-benzofuran-3-carboxamide

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Chemical information

Composition
Formula: C18H13ClN2O2 / Number of atoms: 36 / Formula weight: 324.761 / Formal charge: 0
Others

7gav

Type: non-polymer / PDB classification: HETAIN / Three letter code: KFU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GAV
History
Create componentAug 11, 2023
Initial releaseNov 8, 2023
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 12.01Clc1cc2c(cc1)OCC2C(=O)Nc1cncc2ccccc21
CACTVS 3.385Clc1ccc2OC[CH](C(=O)Nc3cncc4ccccc34)c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3COc4c3cc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc2OC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3COc4c3cc(cc4)Cl

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InChI

InChI 1.06InChI=1S/C18H13ClN2O2/c19-12-5-6-17-14(7-12)15(10-23-17)18(22)21-16-9-20-8-11-3-1-2-4-13(11)16/h1-9,15H,10H2,(H,21,22)/t15-/m1/s1

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InChIKey

InChI 1.06VNWMUCGFGSYBMK-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-5-chloro-N-(isoquinolin-4-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
OpenEye OEToolkits 2.0.7(3~{S})-5-chloranyl-~{N}-isoquinolin-4-yl-2,3-dihydro-1-benzofuran-3-carboxamide

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PDB entries

Showing all 1 items

PDB-7gav:
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-f7918075-2 (SARS2_MproA-x0854)

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