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- ChemComp-0CX: (2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-2,13-dihydroxy-14-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0CX
NameName: (2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-2,13-dihydroxy-14-methyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-1H-as-indaceno[3,2-d]oxacyclododecine-7,15-dione

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Chemical information

Composition
Formula: C24H34O5 / Number of atoms: 63 / Formula weight: 402.524 / Formal charge: 0
Others

3uyk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0CX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UYK
History
Create componentDec 12, 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 12.01O=C3OC(CCCC(O)C(C(=O)C2=CC1C4CC(O)CC4C=CC1C2C3)C)CC
CACTVS 3.370CC[CH]1CCC[CH](O)[CH](C)C(=O)C2=C[CH]3[CH]4C[CH](O)C[CH]4C=C[CH]3[CH]2CC(=O)O1
OpenEye OEToolkits 1.7.6CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)O)C)O

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SMILES CANONICAL

CACTVS 3.370CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O)C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1
OpenEye OEToolkits 1.7.6CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O)C)O

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InChI

InChI 1.03InChI=1S/C24H34O5/c1-3-16-5-4-6-22(26)13(2)24(28)21-11-19-17(20(21)12-23(27)29-16)8-7-14-9-15(25)10-18(14)19/h7-8,11,13-20,22,25-26H,3-6,9-10,12H2,1-2H3/t13-,14-,15-,16+,17-,18-,19-,20+,22+/m1/s1

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InChIKey

InChI 1.03DIHUILSVOGYVDG-MRAVEKNJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-2,13-dihydroxy-14-methyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-1H-as-indaceno[3,2-d]oxacyclododecine-7,15-dione

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PDB entries

Showing all 1 items

PDB-3uyk:
Spinosyn Rhamnosyltransferase SpnG complexed with spinosyn aglycone

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