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- ChemComp-WPV: 1-(5-bromopyridin-3-yl)methanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: WPV
NameName: 1-(5-bromopyridin-3-yl)methanamine

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Chemical information

Composition
Formula: C6H7BrN2 / Number of atoms: 16 / Formula weight: 187.037 / Formal charge: 0
Others

5s1c

Type: non-polymer / PDB classification: HETAIN / Three letter code: WPV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5S1C
History
Create componentNov 4, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / ChemicalBook / CompTox / PubChem / 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 12.01n1cc(cc(c1)Br)CN
CACTVS 3.385NCc1cncc(Br)c1
OpenEye OEToolkits 2.0.7c1c(cncc1Br)CN

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SMILES CANONICAL

CACTVS 3.385NCc1cncc(Br)c1
OpenEye OEToolkits 2.0.7c1c(cncc1Br)CN

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InChI

InChI 1.03InChI=1S/C6H7BrN2/c7-6-1-5(2-8)3-9-4-6/h1,3-4H,2,8H2

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InChIKey

InChI 1.03OQUHYNMITHDQLD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(5-bromopyridin-3-yl)methanamine
OpenEye OEToolkits 2.0.7(5-bromanylpyridin-3-yl)methanamine

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PDB entries

Showing all 1 items

PDB-5s1c:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z3034471507

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