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- ChemComp-M2X: (2R)-2-amino-2-(5-bromo-2-methoxyphenyl)-N-(4-methylpyridin-3-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: M2X
NameName: (2R)-2-amino-2-(5-bromo-2-methoxyphenyl)-N-(4-methylpyridin-3-yl)acetamide

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Chemical information

Composition
Formula: C15H16BrN3O2 / Number of atoms: 37 / Formula weight: 350.21 / Formal charge: 0
Others

7gd1

Type: non-polymer / PDB classification: HETAIN / Three letter code: M2X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GD1
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 12.01O=C(Nc1cnccc1C)C(N)c1cc(Br)ccc1OC
CACTVS 3.385COc1ccc(Br)cc1[CH](N)C(=O)Nc2cnccc2C
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)C(c2cc(ccc2OC)Br)N

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Br)cc1[C@@H](N)C(=O)Nc2cnccc2C
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)[C@@H](c2cc(ccc2OC)Br)N

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InChI

InChI 1.06InChI=1S/C15H16BrN3O2/c1-9-5-6-18-8-12(9)19-15(20)14(17)11-7-10(16)3-4-13(11)21-2/h3-8,14H,17H2,1-2H3,(H,19,20)/t14-/m1/s1

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InChIKey

InChI 1.06YBRJTZIFZNLYKE-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)-N-(4-methylpyridin-3-yl)acetamide
OpenEye OEToolkits 2.0.7(2~{R})-2-azanyl-2-(5-bromanyl-2-methoxy-phenyl)-~{N}-(4-methylpyridin-3-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-7gd1:
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 BAR-COM-0f94fc3d-58 (Mpro-x10856)

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