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- ChemComp-TIR: TIRANDAMYCIN E -

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Basic information

EntryDatabase: PDB chemical components / ID: TIR
NameName: tirandamycin E

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Chemical information

Composition
Formula: C22H29NO6 / Number of atoms: 58 / Formula weight: 403.469 / Formal charge: 0
Others

2y3s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TIR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y3S
History
Create componentDec 23, 2010
Modify value orderJan 25, 2011
Modify model coordinates codeJan 26, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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

CACTVS 3.352C[CH](C=C(C)C=CC(O)=C1C(=O)CNC1=O)[CH]2O[C]3(C)O[CH]([CH]2C)[CH](O)C=C3C
OpenEye OEToolkits 1.6.1CC1C2C(C=C(C(O2)(OC1C(C)C=C(C)C=CC(=C3C(=O)CNC3=O)O)C)C)O

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SMILES CANONICAL

CACTVS 3.352C[C@H](\C=C(C)\C=C\C(O)=C1/C(=O)CNC1=O)[C@H]2O[C@@]3(C)O[C@@H]([C@@H]2C)[C@@H](O)C=C3C
OpenEye OEToolkits 1.6.1C[C@H]1[C@H]2[C@H](C=C([C@](O2)(O[C@@H]1[C@H](C)\C=C(/C)\C=C\C(=C\3/C(=O)CNC3=O)\O)C)C)O

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InChI

InChI 1.03InChI=1S/C22H29NO6/c1-11(6-7-15(24)18-17(26)10-23-21(18)27)8-12(2)19-14(4)20-16(25)9-13(3)22(5,28-19)29-20/h6-9,12,14,16,19-20,24-25H,10H2,1-5H3,(H,23,27)/b7-6+,11-8+,18-15-/t12-,14-,16+,19-,20+,22+/m1/s1

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InChIKey

InChI 1.03ADEAEUKXVJOXIM-YNKBRHJSSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(3Z)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,4S,5S,6R,7R)-4-hydroxy-1,2,6-trimethyl-8,9-dioxabicyclo[3.3.1]non-2-en-7-yl]-4-methyl-hepta-2,4-dienylidene]pyrrolidine-2,4-dione

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PDB entries

Showing all 3 items

PDB-2y3r:
Structure of the tirandamycin-bound FAD-dependent tirandamycin oxidase TamL in P21 space group

PDB-2y3s:
Structure of the tirandamycine-bound FAD-dependent tirandamycin oxidase TamL in C2 space group

PDB-2y4g:
Structure of the Tirandamycin-bound FAD-dependent tirandamycin oxidase TamL in P212121 space group

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