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- ChemComp-EL8: (6~{R})-6-[[3,4-bis(oxidanylidene)-2-[[4-(trifluoromethyloxy)phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: EL8
NameName: (6~{R})-6-[[3,4-bis(oxidanylidene)-2-[[4-(trifluoromethyloxy)phenyl]amino]cyclobuten-1-yl]amino]-~{N}-oxidanyl-heptanamide

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Chemical information

Composition
Formula: C18H20F3N3O5 / Number of atoms: 49 / Formula weight: 415.364 / Formal charge: 0
Others

6g3o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EL8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G3O
History
Create componentMar 26, 2018
Initial releaseJun 27, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385C[CH](CCCCC(=O)NO)NC1=C(Nc2ccc(OC(F)(F)F)cc2)C(=O)C1=O
OpenEye OEToolkits 2.0.6CC(CCCCC(=O)NO)NC1=C(C(=O)C1=O)Nc2ccc(cc2)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCCCC(=O)NO)NC1=C(Nc2ccc(OC(F)(F)F)cc2)C(=O)C1=O
OpenEye OEToolkits 2.0.6C[C@H](CCCCC(=O)NO)NC1=C(C(=O)C1=O)Nc2ccc(cc2)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C18H20F3N3O5/c1-10(4-2-3-5-13(25)24-28)22-14-15(17(27)16(14)26)23-11-6-8-12(9-7-11)29-18(19,20)21/h6-10,22-23,28H,2-5H2,1H3,(H,24,25)/t10-/m1/s1

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InChIKey

InChI 1.03WFKNHSZTAURQLQ-SNVBAGLBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(6~{R})-6-[[3,4-bis(oxidanylidene)-2-[[4-(trifluoromethyloxy)phenyl]amino]cyclobuten-1-yl]amino]-~{N}-oxidanyl-heptanamide

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PDB entries

Showing all 1 items

PDB-6g3o:
Crystal structure of human HDAC2 in complex with (R)-6-[3,4-Dioxo-2-(4-trifluoromethoxy-phenylamino)-cyclobut-1-enylamino]-heptanoic acid hydroxyamide

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