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- ChemComp-A0W: 2-[[1,3-dicyclohexyl-4-oxidanyl-2,6-bis(oxidanylidene)pyrimidin-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: A0W
NameName: 2-[[1,3-dicyclohexyl-4-oxidanyl-2,6-bis(oxidanylidene)pyrimidin-5-yl]carbonylamino]ethanoic acid

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Chemical information

Composition
Formula: C19H27N3O6 / Number of atoms: 55 / Formula weight: 393.434 / Formal charge: 0
Others

5op6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A0W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OP6
History
Create componentAug 9, 2017
Initial releaseOct 18, 2017
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

CACTVS 3.385OC(=O)CNC(=O)C1=C(O)N(C2CCCCC2)C(=O)N(C3CCCCC3)C1=O
OpenEye OEToolkits 2.0.6C1CCC(CC1)N2C(=C(C(=O)N(C2=O)C3CCCCC3)C(=O)NCC(=O)O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CNC(=O)C1=C(O)N(C2CCCCC2)C(=O)N(C3CCCCC3)C1=O
OpenEye OEToolkits 2.0.6C1CCC(CC1)N2C(=C(C(=O)N(C2=O)C3CCCCC3)C(=O)NCC(=O)O)O

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InChI

InChI 1.03InChI=1S/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,26H,1-11H2,(H,20,25)(H,23,24)

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InChIKey

InChI 1.03NVTKJBXOBFRPLQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[[1,3-dicyclohexyl-4-oxidanyl-2,6-bis(oxidanylidene)pyrimidin-5-yl]carbonylamino]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5op6:
Factor Inhibiting HIF (FIH) in complex with zinc and GSK128863

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