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- ChemComp-TRK: TIRANDAMYCIN D -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: TRK
NameName: tirandamycin D

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Chemical information

Composition
Formula: C22H27NO6 / Number of atoms: 56 / Formula weight: 401.453 / Formal charge: 0
Others

2y3r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TRK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y3R
History
Create componentDec 23, 2010
Other modificationMar 21, 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

ACDLabs 12.01O=C1/C(C(=O)NC1)=C(/O)\C=C\C(=C\C(C3OC2(OC(C(=O)C=C2C)C3C)C)C)C
CACTVS 3.370C[CH](C=C(C)C=CC(O)=C1C(=O)CNC1=O)[CH]2O[C]3(C)O[CH]([CH]2C)C(=O)C=C3C
OpenEye OEToolkits 1.7.0CC1C2C(=O)C=C(C(O2)(OC1C(C)C=C(C)C=CC(=C3C(=O)CNC3=O)O)C)C

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SMILES CANONICAL

CACTVS 3.370C[C@H](\C=C(C)\C=C\C(O)=C\1C(=O)CNC\1=O)[C@H]2O[C@@]3(C)O[C@@H]([C@@H]2C)C(=O)C=C3C
OpenEye OEToolkits 1.7.0C[C@H]1[C@H]2C(=O)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

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InChI

InChI 1.03InChI=1S/C22H27NO6/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/h6-9,12,14,19-20,24H,10H2,1-5H3,(H,23,27)/b7-6+,11-8+,18-15-/t12-,14-,19-,20+,22+/m1/s1

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InChIKey

InChI 1.03WORJTWSOUPGODS-HYAARBKISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3Z)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1S,3R,4R,5S)-1,4,8-trimethyl-6-oxo-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}pyrrolidine-2,4-dione
OpenEye OEToolkits 1.7.0(3Z)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1S,5S,7R,8R)-4,5,8-trimethyl-2-oxo-6,9-dioxabicyclo[3.3.1]non-3-en-7-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione

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PDB entries

Showing all 1 items

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

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