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- ChemComp-6T7: 3-(6-oxidanylidene-3-pyridin-3-yl-pyridazin-1-yl)propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 6T7
NameName: 3-(6-oxidanylidene-3-pyridin-3-yl-pyridazin-1-yl)propanoic acid

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Chemical information

Composition
Formula: C12H11N3O3 / Number of atoms: 29 / Formula weight: 245.234 / Formal charge: 0
Others

5kh7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6T7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KH7
History
Create componentJun 17, 2016
Initial releaseJul 27, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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

CACTVS 3.385OC(=O)CCN1N=C(C=CC1=O)c2cccnc2
OpenEye OEToolkits 2.0.5c1cc(cnc1)C2=NN(C(=O)C=C2)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCN1N=C(C=CC1=O)c2cccnc2
OpenEye OEToolkits 2.0.5c1cc(cnc1)C2=NN(C(=O)C=C2)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C12H11N3O3/c16-11-4-3-10(9-2-1-6-13-8-9)14-15(11)7-5-12(17)18/h1-4,6,8H,5,7H2,(H,17,18)

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InChIKey

InChI 1.03FPHNPEYKDLCEEE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.53-(6-oxidanylidene-3-pyridin-3-yl-pyridazin-1-yl)propanoic acid

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PDB entries

Showing all 1 items

PDB-5kh7:
Crystal structure of fragment (3-[6-Oxo-3-(3-pyridinyl)-1(6H)-pyridazinyl]propanoic acid) bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain

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