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- ChemComp-1FM: (3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 1FM
NameName: (3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
Synonyms: (5Z)-7-Oxozeaenol

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Chemical information

Composition
Formula: C19H22O7 / Number of atoms: 48 / Formula weight: 362.374 / Formal charge: 0
Others

4gs6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1FM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GS6
History
Create componentJan 16, 2013
Initial releaseJan 18, 2013
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / Metabolights / 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(CC=CC(=O)C(O)C(O)CC=Cc2cc(OC)cc(O)c12)C
CACTVS 3.370COc1cc(O)c2C(=O)O[CH](C)CC=CC(=O)[CH](O)[CH](O)CC=Cc2c1
OpenEye OEToolkits 1.7.6CC1CC=CC(=O)C(C(CC=Cc2cc(cc(c2C(=O)O1)O)OC)O)O

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SMILES CANONICAL

CACTVS 3.370COc1cc(O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1
OpenEye OEToolkits 1.7.6C[C@H]1C/C=C\C(=O)[C@H]([C@H](C/C=C/c2cc(cc(c2C(=O)O1)O)OC)O)O

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InChI

InChI 1.03InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1

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InChIKey

InChI 1.03NEQZWEXWOFPKOT-BYRRXHGESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
OpenEye OEToolkits 1.7.6(2E,5S,6S,8Z,11S)-17-methoxy-11-methyl-5,6,15-tris(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(14),2,8,15,17-pentaene-7,13-dione

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PDB entries

Showing all 5 items

PDB-3w55:
The structure of ERK2 in complex with FR148083

PDB-3wzu:
THE STRUCTURE OF MAP2K7 IN COMPLEX WITH 5Z-7-oxozeaenol

PDB-4gs6:
Irreversible Inhibition of TAK1 Kinase by 5Z-7-Oxozeaenol

PDB-8yp5:
The structure of MAP2K4 complexed with 5Z7-oxozeaenol

PDB-9m1z:
Crystal Structure of MAP2K6 complexed with 5Z-7-oxozeaenol

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