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- ChemComp-F4F: (5aS,6R,9S,9aS)-9-methyl-9-oxidanyl-1-oxidanylidene-6-propan-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: F4F
NameName: (5aS,6R,9S,9aS)-9-methyl-9-oxidanyl-1-oxidanylidene-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid

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Chemical information

Composition
Formula: C15H22O5 / Number of atoms: 42 / Formula weight: 282.332 / Formal charge: 0
Others

6m61

Type: non-polymer / PDB classification: HETAIN / Three letter code: F4F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6M61
History
Create componentMar 23, 2020
Initial releaseDec 30, 2020
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

CACTVS 3.385CC(C)[CH]1CC[C](C)(O)[CH]2[CH]1C=C(COC2=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)C1CCC(C2C1C=C(COC2=O)C(=O)O)(C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H]1CC[C@](C)(O)[C@@H]2[C@@H]1C=C(COC2=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)[C@H]1CC[C@]([C@@H]2[C@@H]1C=C(COC2=O)C(=O)O)(C)O

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InChI

InChI 1.03InChI=1S/C15H22O5/c1-8(2)10-4-5-15(3,19)12-11(10)6-9(13(16)17)7-20-14(12)18/h6,8,10-12,19H,4-5,7H2,1-3H3,(H,16,17)/t10-,11-,12-,15+/m1/s1

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InChIKey

InChI 1.03TVCGWSMBKPHYFK-BLTAXRJOSA-N

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PDB entries

Showing all 1 items

PDB-6m61:
Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) with inhibitor heptelidic acid

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