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- ChemComp-HBO: 2,4-DIHYDROXY-7-(METHYLOXY)-2H-1,4-BENZOXAZIN-3(4H)-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: HBO
NameName: 2,4-dihydroxy-7-(methyloxy)-2H-1,4-benzoxazin-3(4H)-one

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Chemical information

Composition
Formula: C9H9NO5 / Number of atoms: 24 / Formula weight: 211.171 / Formal charge: 0
Others

1e4n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HBO / Model coordinates PDB-ID: 1E4N
History
Create componentJul 12, 2000
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / DrugBank / NMRShiftDB / Nikkaji / 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 10.04O=C1N(O)c2c(OC1O)cc(OC)cc2
CACTVS 3.341COc1ccc2N(O)C(=O)[CH](O)Oc2c1
OpenEye OEToolkits 1.5.0COc1ccc2c(c1)OC(C(=O)N2O)O

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SMILES CANONICAL

CACTVS 3.341COc1ccc2N(O)C(=O)[C@H](O)Oc2c1
OpenEye OEToolkits 1.5.0COc1ccc2c(c1)O[C@H](C(=O)N2O)O

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InChI

InChI 1.03InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3/t9-/m1/s1

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InChIKey

InChI 1.03GDNZNIJPBQATCZ-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits 1.5.0(2R)-2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one

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PDB entries

Showing all 5 items

PDB-1e4n:
Crystal structure of the inactive mutant Monocot (Maize ZMGlu1) beta-glucosidase ZMGluE191D in complex with the natural aglycone DIMBOA

PDB-1e56:
Crystal structure of the inactive mutant Monocot (Maize ZMGlu1) beta-glucosidase ZMGluE191D in complex with the natural substrate DIMBOA-beta-D-glucoside

PDB-1h49:
CRYSTAL STRUCTURE OF THE INACTIVE DOUBLE MUTANT OF THE MAIZE BETA-GLUCOSIDASE ZMGLU1-E191D-F198V IN COMPLEX WITH DIMBOA-GLUCOSIDE

PDB-3aiq:
Crystal structure of beta-glucosidase in wheat complexed with an aglycone DIMBOA

PDB-3aiv:
Crystal structure of beta-glucosidase in rye complexed with an aglycone DIMBOA

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