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- ChemComp-9FR: (6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,11,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9FR
NameName: (6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,11,12,12a,12b,13,13a-decahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione
Synonyms: Preandiloid B

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Chemical information

Composition
Formula: C25H32O5 / Number of atoms: 62 / Formula weight: 412.519 / Formal charge: 0
Others

5zm3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9FR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZM3
History
Create componentApr 11, 2018
Initial releaseJul 18, 2018
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01C5(CCC4(C3C(OC=2C(C1=C(C(=O)OC1)C(C=2C)=O)(C)C3)(C)CCC4C5(C)C)C)=O
CACTVS 3.385CC1=C2O[C]3(C)CC[CH]4C(C)(C)C(=O)CC[C]4(C)[CH]3C[C]2(C)C5=C(C(=O)OC5)C1=O
OpenEye OEToolkits 2.0.6CC1=C2C(CC3C4(CCC(=O)C(C4CCC3(O2)C)(C)C)C)(C5=C(C1=O)C(=O)OC5)C

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SMILES CANONICAL

CACTVS 3.385CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3C[C@]2(C)C5=C(C(=O)OC5)C1=O
OpenEye OEToolkits 2.0.6CC1=C2[C@](C[C@@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3(O2)C)(C)C)C)(C5=C(C1=O)C(=O)OC5)C

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InChI

InChI 1.03InChI=1S/C25H32O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h15-16H,7-12H2,1-6H3/t15-,16+,23-,24+,25-/m0/s1

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InChIKey

InChI 1.03CALHDWXNCZWYDF-MZTDULQMSA-N

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PDB entries

Showing all 1 items

PDB-5zm3:
Fe(II)/(alpha)ketoglutarate-dependent dioxygenase AndA with preandiloid B

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