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- ChemComp-AFB: 1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-METHYL-4H-C... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: AFB
NameName: 1,6,7,8,9,11A,12,13,14,14A-decahydro-1,13-dihydroxy-6-methyl-4H-cyclopent[F]oxacyclotridecin-4-one
Synonyms: BREFELDIN A
Commentantivirus*YM

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Chemical information

Composition
Formula: C16H24O4 / Number of atoms: 44 / Formula weight: 280.359 / Formal charge: 0
Others

1r8q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AFB / Model coordinates PDB-ID: 1R8Q
History
Create componentNov 12, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / Metabolights / NMRShiftDB / 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 10.04O=C1OC(CCCC=CC2C(C(O)C=C1)CC(O)C2)C
CACTVS 3.341C[CH]1CCCC=C[CH]2C[CH](O)C[CH]2[CH](O)C=CC(=O)O1
OpenEye OEToolkits 1.5.0CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1
OpenEye OEToolkits 1.5.0C[C@H]1CCC\C=C\[C@@H]2C[C@@H](C[C@H]2[C@@H](\C=C\C(=O)O1)O)O

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InChI

InChI 1.03InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1

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InChIKey

InChI 1.03KQNZDYYTLMIZCT-KQPMLPITSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2E,6S,10E,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-4-one
OpenEye OEToolkits 1.5.0(1R,2R,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

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PDB entries

Showing all 3 items

PDB-1r8q:
FULL-LENGTH ARF1-GDP-MG IN COMPLEX WITH BREFELDIN A AND A SEC7 DOMAIN

PDB-1re0:
Structure of ARF1-GDP bound to Sec7 domain complexed with Brefeldin A

PDB-1s9d:
ARF1[DELTA 1-17]-GDP-MG IN COMPLEX WITH BREFELDIN A AND A SEC7 DOMAIN

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