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- ChemComp-MRC: MUPIROCIN -

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Basic information

EntryDatabase: PDB chemical components / ID: MRC
NameName: mupirocin
Synonyms: 9-[(E)-4-[(2S,3R,4R,5S)-3,4-bis(oxidanyl)-5-[[(2S,3S)-3-[(2S,3S)-3-oxidanylbutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methyl-but-2-enoyl]oxynonanoic acid; PSEUDOMONIC ACID
Commentantibiotic*YM

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Chemical information

Composition
Formula: C26H44O9 / Number of atoms: 79 / Formula weight: 500.622 / Formal charge: 0
Others

1jzs

MRC

Type: non-polymer / PDB classification: HETAIN / Three letter code: MRC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1JZS / Parent comp.: MRC
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
Modify model coordinates codeAug 14, 2023
Other modificationAug 14, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / 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

CACTVS 3.385C[CH](O)[CH](C)[CH]1O[CH]1C[CH]2CO[CH](CC(C)=CC(=O)OCCCCCCCCC(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.7CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)OCCCCCCCCC(=O)O)C)C(C)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]2CO[C@@H](C/C(C)=C/C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]2O
OpenEye OEToolkits 2.0.7C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)[C@H](C)O

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InChI

InChI 1.06InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1

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InChIKey

InChI 1.06MINDHVHHQZYEEK-HBBNESRFSA-N

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PDB entries

Showing all 7 items

1ffy

1jzs

1qu2

1qu3

8c8u

8c9g

8wo3

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