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- ChemComp-E4H: (3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLO... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: E4H
NameName: (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione

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Chemical information

Composition
Formula: C17H28O4 / Number of atoms: 49 / Formula weight: 296.402 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: E4H
History
Create componentJun 29, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / DrugBank / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / 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 10.04O=C1OC(C(C=CC(=O)C(CC(C)C(O)C1C)C)C)CC
CACTVS 3.341CC[CH]1OC(=O)[CH](C)[CH](O)[CH](C)C[CH](C)C(=O)C=C[CH]1C
OpenEye OEToolkits 1.5.0CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)O)C)C)C

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SMILES CANONICAL

CACTVS 3.341CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C
OpenEye OEToolkits 1.5.0CC[C@@H]1[C@@H](\C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O)C)C)C

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InChI

InChI 1.03InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1

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InChIKey

InChI 1.03NZUJVBSYQXETNF-PQWITYJESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione
OpenEye OEToolkits 1.5.0(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

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PDB entries

Showing all 2 items

PDB-2hfk:
Pikromycin thioesterase in complex with product 10-deoxymethynolide

PDB-7xbo:
Crystal Structure of 10-dml-bound cytochrome P450 PikC with the unnatural amino acid p-Acetyl-L-Phenylalanine incorporated at position 238

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