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- ChemComp-M93: (4R)-6-chloro-N-[4-(hydroxymethyl)pyridin-3-yl]-3,4-dihydro-2H-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: M93
NameName: (4R)-6-chloro-N-[4-(hydroxymethyl)pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide

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Chemical information

Composition
Formula: C16H15ClN2O3 / Number of atoms: 37 / Formula weight: 318.755 / Formal charge: 0
Others

7gdc

Type: non-polymer / PDB classification: HETAIN / Three letter code: M93 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GDC
History
Create componentAug 15, 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 12.01OCc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21
CACTVS 3.385OCc1ccncc1NC(=O)[CH]2CCOc3ccc(Cl)cc23
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3cnccc3CO

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SMILES CANONICAL

CACTVS 3.385OCc1ccncc1NC(=O)[C@@H]2CCOc3ccc(Cl)cc23
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)[C@@H](CCO2)C(=O)Nc3cnccc3CO

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InChI

InChI 1.06InChI=1S/C16H15ClN2O3/c17-11-1-2-15-13(7-11)12(4-6-22-15)16(21)19-14-8-18-5-3-10(14)9-20/h1-3,5,7-8,12,20H,4,6,9H2,(H,19,21)/t12-/m1/s1

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InChIKey

InChI 1.06XLONNNGKPLHXDC-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-6-chloro-N-[4-(hydroxymethyl)pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits 2.0.7(4~{R})-6-chloranyl-~{N}-[4-(hydroxymethyl)pyridin-3-yl]-3,4-dihydro-2~{H}-chromene-4-carboxamide

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PDB entries

Showing all 1 items

PDB-7gdc:
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 LON-WEI-0a73fcb8-7 (Mpro-x10942)

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