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- ChemComp-47S: 3-(dimethylamino)benzohydrazide -

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Basic information

EntryDatabase: PDB chemical components / ID: 47S
NameName: 3-(dimethylamino)benzohydrazide

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Chemical information

Composition
Formula: C9H13N3O / Number of atoms: 26 / Formula weight: 179.219 / Formal charge: 0
Others

4y50

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 47S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y50
History
Create componentFeb 11, 2015
Initial releaseMar 2, 2016
External linksUniChem / ChemSpider / Brenda / ChemicalBook / CompTox / PubChem / PubChem_TPharma / 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 12.01O=C(c1cc(N(C)C)ccc1)NN
CACTVS 3.385CN(C)c1cccc(c1)C(=O)NN
OpenEye OEToolkits 1.9.2CN(C)c1cccc(c1)C(=O)NN

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SMILES CANONICAL

CACTVS 3.385CN(C)c1cccc(c1)C(=O)NN
OpenEye OEToolkits 1.9.2CN(C)c1cccc(c1)C(=O)NN

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InChI

InChI 1.03InChI=1S/C9H13N3O/c1-12(2)8-5-3-4-7(6-8)9(13)11-10/h3-6H,10H2,1-2H3,(H,11,13)

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InChIKey

InChI 1.03UBSSYVLPIDYZJC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(dimethylamino)benzohydrazide
OpenEye OEToolkits 1.9.23-(dimethylamino)benzohydrazide

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PDB entries

Showing all 3 items

PDB-4y50:
Endothiapepsin in complex with fragment 81

PDB-5rol:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen B5a

PDB-6rmp:
Human Carbonic Anhydrase II in complex with fragment.

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