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- ChemComp-3BX: N-hydroxy-4-[(4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenoxy)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3BX
NameName: N-hydroxy-4-[(4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenoxy)methyl]tetrahydro-2H-pyran-4-carboxamide

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Chemical information

Composition
Formula: C26H30N2O5 / Number of atoms: 63 / Formula weight: 450.527 / Formal charge: 0
Others

4u3d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3BX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U3D
History
Create componentJul 21, 2014
Modify descriptorSep 5, 2014
Initial releaseOct 1, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / 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

ACDLabs 12.01O=C(NO)C1(CCOCC1)COc4ccc(C#Cc2ccc(cc2)CN3CCOCC3)cc4
CACTVS 3.385ONC(=O)C1(CCOCC1)COc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3)OCC4(CCOCC4)C(=O)NO

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SMILES CANONICAL

CACTVS 3.385ONC(=O)C1(CCOCC1)COc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3)OCC4(CCOCC4)C(=O)NO

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InChI

InChI 1.03InChI=1S/C26H30N2O5/c29-25(27-30)26(11-15-31-16-12-26)20-33-24-9-7-22(8-10-24)2-1-21-3-5-23(6-4-21)19-28-13-17-32-18-14-28/h3-10,30H,11-20H2,(H,27,29)

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InChIKey

InChI 1.03RGQLOHCHGMQBNF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-hydroxy-4-[(4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenoxy)methyl]tetrahydro-2H-pyran-4-carboxamide
OpenEye OEToolkits 1.9.24-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenoxy]methyl]-N-oxidanyl-oxane-4-carboxamide

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PDB entries

Showing all 1 items

PDB-4u3d:
LpxC from A.Aaeolicus in complex with 4-[[4-[2-[4-(morpholinomethyl)phenyl]ethynyl]phenoxy]methyl]tetrahydropyran-4-carbohydroxamic acid (compound 9)

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