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- ChemComp-AF7: (3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-... -

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Basic information

EntryDatabase: PDB chemical components / ID: AF7
NameName: (3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-oic acid

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Chemical information

Composition
Formula: C32H48O5 / Number of atoms: 85 / Formula weight: 512.721 / Formal charge: 0
Others

5wg0
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AF7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WG0
History
Create componentJul 14, 2017
Other modificationAug 4, 2017
Other modificationAug 28, 2017
Initial releaseMay 13, 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

ACDLabs 12.01C45C(C3C(C=C2C1C(C)C(CCC1(C)CCC2(C)C3(C)CC4)C)=O)(C)CCC(C5(C)C(O)=O)OC(=O)C
CACTVS 3.385C[CH]1CC[C]2(C)CC[C]3(C)C(=CC(=O)[CH]4[C]5(C)CC[CH](OC(C)=O)[C](C)([CH]5CC[C]34C)C(O)=O)[CH]2[CH]1C
OpenEye OEToolkits 2.0.6CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2[C@H]1C
OpenEye OEToolkits 2.0.6C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C

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InChI

InChI 1.03InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1

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InChIKey

InChI 1.03HMMGKOVEOFBCAU-BCDBGHSCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-oic acid
OpenEye OEToolkits 2.0.6(3~{R},4~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},11~{R},12~{S},12~{a}~{R},14~{a}~{R},14~{b}~{S})-3-acetyloxy-4,6~{a},6~{b},8~{a},11,12,14~{b}-heptamethyl-14-oxidanylidene-1,2,3,4~{a},5,6,7,8,9,10,11,12,12~{a},14~{a}-tetradecahydropicene-4-carboxylic acid

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PDB-6ncf:
The structure of Stable-5-Lipoxygenase bound to AKBA

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