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- ChemComp-6QQ: 6-[[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6QQ
NameName: 6-[[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl]oxy]-5-chloranyl-2-(4-oxidanylidenepentoxy)pyridine-3-carbonitrile

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Chemical information

Composition
Formula: C18H17BClN2O6 / Number of atoms: 45 / Formula weight: 403.601 / Formal charge: -1
Others

5k6j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6QQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K6J
History
Create componentMay 25, 2016
Other modificationJun 2, 2016
Initial releaseMay 31, 2017
Modify nameJun 6, 2017
External linksUniChem / ChemSpider / 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 3.385CC(=O)CCCOc1nc(Oc2ccc3c(CO[B-]3(O)O)c2)c(Cl)cc1C#N
OpenEye OEToolkits 2.0.6[B-]1(c2ccc(cc2CO1)Oc3c(cc(c(n3)OCCCC(=O)C)C#N)Cl)(O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)CCCOc1nc(Oc2ccc3c(CO[B-]3(O)O)c2)c(Cl)cc1C#N
OpenEye OEToolkits 2.0.6[B-]1(c2ccc(cc2CO1)Oc3c(cc(c(n3)OCCCC(=O)C)C#N)Cl)(O)O

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InChI

InChI 1.03InChI=1S/C18H17BClN2O6/c1-11(23)3-2-6-26-17-12(9-21)8-16(20)18(22-17)28-14-4-5-15-13(7-14)10-27-19(15,24)25/h4-5,7-8,24-25H,2-3,6,10H2,1H3/q-1

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InChIKey

InChI 1.03LOJMSTUNNGMXAO-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.66-[[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl]oxy]-5-chloranyl-2-(4-oxidanylidenepentoxy)pyridine-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-5k6j:
Human Phospodiesterase 4B in complex with pyridyloxy-benzoxaborole based inhibitor

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