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- ChemComp-XHD: 2-cyanoacetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: XHD
NameName: 2-cyanoacetamide

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Chemical information

Composition
Formula: C3H4N2O / Number of atoms: 10 / Formula weight: 84.077 / Formal charge: 0
Others

5s7d

Type: non-polymer / PDB classification: HETAIN / Three letter code: XHD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5S7D
History
Create componentDec 16, 2020
Initial releaseJun 23, 2021
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 12.01N#CCC(N)=O
CACTVS 3.385NC(=O)CC#N
OpenEye OEToolkits 2.0.7C(C#N)C(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)CC#N
OpenEye OEToolkits 2.0.7C(C#N)C(=O)N

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InChI

InChI 1.03InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)

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InChIKey

InChI 1.03DGJMPUGMZIKDRO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-cyanoacetamide
OpenEye OEToolkits 2.0.72-cyanoethanamide

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PDB entries

Showing all 4 items

PDB-5s7d:
XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010923a

PDB-7h85:
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56896153 (CHIKV_MacB-x1125)

PDB-9hsu:
Crystal structure of C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with cyanoacetamide

PDB-9rb1:
Streptococcus pyogenes GapN in complex with 2-cyanoacetamide

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