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- ChemComp-B2S: (3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one -

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Basic information

EntryDatabase: PDB chemical components / ID: B2S
NameName: (3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one

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Chemical information

Composition
Formula: C15H20O6 / Number of atoms: 41 / Formula weight: 296.316 / Formal charge: 0
Others

3b2s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B2S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B2S
History
Create componentNov 26, 2007
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C4C(=CC3OC2C1(OC1)C(CC2O)(C3(CO)C4O)C)C
CACTVS 3.341CC1=C[CH]2O[CH]3[CH](O)C[C](C)([C]34CO4)[C]2(CO)[CH](O)C1=O
OpenEye OEToolkits 1.5.0CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO

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SMILES CANONICAL

CACTVS 3.341CC1=C[C@@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O
OpenEye OEToolkits 1.5.0CC1=C[C@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO

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InChI

InChI 1.03InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9+,11-,12-,13-,14-,15+/m1/s1

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InChIKey

InChI 1.03LINOMUASTDIRTM-BGQOOYBISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3alpha,7beta)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one

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PDB entries

Showing all 2 items

PDB-3b2s:
Crystal Structure of F. graminearum TRI101 complexed with Coenzyme A and Deoxynivalenol

PDB-6bk3:
Crystal structure of Os79 from O. sativa in complex with UDP and deoxynivalenol-3-glucoside (glucose moitey not resolved)

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