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- ChemComp-36J: (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 36J
NameName: (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one

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Chemical information

Composition
Formula: C18H24O5 / Number of atoms: 47 / Formula weight: 320.38 / Formal charge: 0
Others

4tuz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 36J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TUZ
History
Create componentJun 25, 2014
Modify descriptorSep 5, 2014
Initial releaseJan 28, 2015
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=C1OC(CCCC(O)CCCC=Cc2cc(O)cc(O)c12)C
CACTVS 3.385C[CH]1CCC[CH](O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1
OpenEye OEToolkits 1.9.2CC1CCCC(CCCC=Cc2cc(cc(c2C(=O)O1)O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CCC[C@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
OpenEye OEToolkits 1.9.2C[C@H]1CCC[C@@H](CCC/C=C/c2cc(cc(c2C(=O)O1)O)O)O

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InChI

InChI 1.03InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1

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InChIKey

InChI 1.03FPQFYIAXQDXNOR-QDKLYSGJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
OpenEye OEToolkits 1.9.2(2E,7R,11S)-11-methyl-7,15,17-tris(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraen-13-one

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PDB entries

Showing all 6 items

PDB-4tuz:
Crystal structure of hERa-LBD (Y537S) in complex with alpha-zearalenol

PDB-5ie4:
Crystal structure of a lactonase mutant in complex with substrate a

PDB-5ie5:
Crystal structure of a lactonase double mutant in complex with substrate a

PDB-5xo7:
Crystal structure of a novel ZEN lactonase mutant with ligand a

PDB-5z7j:
Crystal structure of a lactonase double mutant in complex with ligand l

PDB-6jr2:
ZHD/H242A complex with aZOL

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