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- ChemComp-ZER: (3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZER
NameName: (3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
Synonyms: Zearalenone
Commenttoxin*YM

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Chemical information

Composition
Formula: C18H22O5 / Number of atoms: 45 / Formula weight: 318.364 / Formal charge: 0
Others

3wzm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZER / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WZM
History
Create componentOct 16, 2014
Initial releaseNov 26, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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=C1OC(CCCC(=O)CCCC=Cc2cc(O)cc(O)c12)C
CACTVS 3.385C[CH]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1
OpenEye OEToolkits 1.7.6CC1CCCC(=O)CCCC=Cc2cc(cc(c2C(=O)O1)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CCCC(=O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1
OpenEye OEToolkits 1.7.6C[C@H]1CCCC(=O)CCC/C=C/c2cc(cc(c2C(=O)O1)O)O

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InChI

InChI 1.03InChI=1S/C18H22O5/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/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1

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InChIKey

InChI 1.03MBMQEIFVQACCCH-QBODLPLBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
OpenEye OEToolkits 1.7.6(2E,11S)-11-methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraene-7,13-dione

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PDB entries

Showing all 6 items

PDB-3wzm:
ZEN lactonase mutant complex

PDB-5krc:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with Zearalenone

PDB-5xo8:
Crystal structure of a novel ZEN lactonase mutant with ligand Z

PDB-5z97:
Crystal structure of a lactonase double mutant in complex with ligand N

PDB-6jqz:
ZHD/H242A complex with ZEN

PDB-6jr9:
ZHD/W183F complex with ZEN

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