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

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ZHB
NameName: (3S,7S,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

5ie6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZHB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IE6
History
Create componentMar 8, 2016
Initial releaseJan 4, 2017
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / KEGG_Ligand / 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 12.01C1C(CCCC=Cc2c(C(OC(CC1)C)=O)c(cc(O)c2)O)O
CACTVS 3.385C[CH]1CCC[CH](O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1
OpenEye OEToolkits 2.0.4CC1CCCC(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 2.0.4C[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-PMRAARRBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,7S,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
OpenEye OEToolkits 2.0.4(2~{E},7~{S},11~{S})-11-methyl-7,15,17-tris(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraen-13-one

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PDB entries

Showing all 4 items

PDB-5ie6:
Crystal structure of a lactonase mutant in complex with substrate b

PDB-5ie7:
Crystal structure of a lactonase double mutant in complex with substrate b

PDB-6jr5:
ZHD/H242A complex with bZOL

PDB-6jrb:
ZHD/W183F complex with bZOL

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