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- ChemComp-AH4: 2-(diphenylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: AH4
NameName: 2-(diphenylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide

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Chemical information

Composition
Formula: C24H27N5O3 / Number of atoms: 59 / Formula weight: 433.503 / Formal charge: 0
Others

5wgl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AH4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WGL
History
Create componentJul 17, 2017
Initial releaseDec 6, 2017
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / 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 12.01N(O)C(CCCCCCNC(c3cnc(N(c1ccccc1)c2ccccc2)nc3)=O)=O
CACTVS 3.385ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)N(c2ccccc2)c3ncc(cn3)C(=O)NCCCCCCC(=O)NO

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SMILES CANONICAL

CACTVS 3.385ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)N(c2ccccc2)c3ncc(cn3)C(=O)NCCCCCCC(=O)NO

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InChI

InChI 1.03InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)

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InChIKey

InChI 1.03QGZYDVAGYRLSKP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(diphenylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
OpenEye OEToolkits 2.0.62-(diphenylamino)-~{N}-[7-(oxidanylamino)-7-oxidanylidene-heptyl]pyrimidine-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5wgl:
Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with ricolinostat (ACY-1215)

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