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- ChemComp-FUA: FUSIDIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: FUA
NameName: fusidic acid
Commentantibiotic, Antimicrobial*YM

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Chemical information

Composition
Formula: C31H48O6 / Number of atoms: 85 / Formula weight: 516.709 / Formal charge: 0
Others

1qca

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FUA / Model coordinates PDB-ID: 1QCA
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / 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=C(O)/C(=C2/C1CC(O)C3C(C1(CC2OC(=O)C)C)(C)CCC4C(C)C(O)CCC34C)CC\C=C(/C)C
CACTVS 3.341C[CH]1[CH](O)CC[C]2(C)[CH]1CC[C]3(C)[CH]2[CH](O)C[CH]4C([CH](C[C]34C)OC(C)=O)=C(CCC=C(C)C)C(O)=O
OpenEye OEToolkits 1.5.0CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)O)C

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O
OpenEye OEToolkits 1.5.0C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)O)C

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InChI

InChI 1.03InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1

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InChIKey

InChI 1.03IECPWNUMDGFDKC-MZJAQBGESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2Z)-2-[(3beta,4beta,5alpha,8alpha,9beta,11beta,13alpha,16beta,17Z)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methylhept-5-enoic acid
OpenEye OEToolkits 1.5.0(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-hept-5-enoic acid

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