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- ChemComp-W7S: N-benzylpyrazine-2-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: W7S
NameName: N-benzylpyrazine-2-carboxamide

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Chemical information

Composition
Formula: C12H11N3O / Number of atoms: 27 / Formula weight: 213.235 / Formal charge: 0
Others

5rv2

Type: non-polymer / PDB classification: HETAIN / Three letter code: W7S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RV2
History
Create componentSep 29, 2020
Initial releaseDec 16, 2020
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 12.01c2c(CNC(c1cnccn1)=O)cccc2
CACTVS 3.385O=C(NCc1ccccc1)c2cnccn2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)c2cnccn2

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SMILES CANONICAL

CACTVS 3.385O=C(NCc1ccccc1)c2cnccn2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)c2cnccn2

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InChI

InChI 1.03InChI=1S/C12H11N3O/c16-12(11-9-13-6-7-14-11)15-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,16)

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InChIKey

InChI 1.03LCEYIUAAVRLLIN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-benzylpyrazine-2-carboxamide
OpenEye OEToolkits 2.0.7~{N}-(phenylmethyl)pyrazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5rv2:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000311783

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