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- ChemComp-FK5: 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: FK5
NameName: 8-deethyl-8-[but-3-enyl]-ascomycin / Synonyms: K506
Commentmedication*YM

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Chemical information

Composition
Formula: C44H69NO12 / Number of atoms: 126 / Formula weight: 804.018 / Formal charge: 0
Others

1bkf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FK5 / Model coordinates PDB-ID: 1BKF
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / KEGG_Ligand / LipidMaps / Metabolights / 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=C3C(=O)N1CCCCC1C(=O)OC(C(=C/C2CCC(O)C(OC)C2)/C)C(C)C(O)CC(=O)C(C=C(CC(CC(OC)C4OC3(O)C(C)CC4OC)C)C)C\C=C
CACTVS 3.341CO[CH]1C[CH](CC[CH]1O)C=C(C)[CH]2OC(=O)[CH]3CCCCN3C(=O)C(=O)[C]4(O)O[CH]([CH](C[CH](C)CC(=C[CH](CC=C)C(=O)C[CH](O)[CH]2C)C)OC)[CH](C[CH]4C)OC
OpenEye OEToolkits 1.5.0CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC

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SMILES CANONICAL

CACTVS 3.341CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)C)OC)[C@H](C[C@H]4C)OC
OpenEye OEToolkits 1.5.0C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](\C=C(\C1)/C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC

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InChI

InChI 1.03InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1

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InChIKey

InChI 1.03QJJXYPPXXYFBGM-LFZNUXCKSA-N

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