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- ChemComp-AFT: AFLATOXIN B1 -

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Basic information

EntryDatabase: PDB chemical components / ID: AFT
NameName: aflatoxin B1
Commenttoxin*YM

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Chemical information

Composition
Formula: C17H12O6 / Number of atoms: 35 / Formula weight: 312.274 / Formal charge: 0
Others

2xi4

Type: non-polymer / PDB classification: HETAIN / Three letter code: AFT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XI4
History
Create componentJun 28, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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=C5C=4C(=O)Oc3c1c(OC2OC=CC12)cc(OC)c3C=4CC5
CACTVS 3.352COc1cc2O[CH]3OC=C[CH]3c2c4OC(=O)C5=C(CCC5=O)c14
OpenEye OEToolkits 1.6.1COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C=COC5O2

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SMILES CANONICAL

CACTVS 3.352COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14
OpenEye OEToolkits 1.6.1COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5C=CO[C@@H]5O2

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InChI

InChI 1.03InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1

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InChIKey

InChI 1.03OQIQSTLJSLGHID-WNWIJWBNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(6aR,9aS)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione

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PDB entries

Showing all 2 items

PDB-2xi4:
Torpedo californica Acetylcholinesterase in Complex with Aflatoxin B1 (Orthorhombic Space Group)

PDB-8if5:
AFB1-AF26 APTAMER COMPLEX

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