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- ChemComp-MII: methicillin -

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Basic information

EntryDatabase: PDB chemical components / ID: MII
NameName: methicillin
Commentantibiotic*YM

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Chemical information

Composition
Formula: C17H20N2O6S / Number of atoms: 46 / Formula weight: 380.416 / Formal charge: 0
Others

3kp4

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: MII / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KP4
History
Create componentNov 19, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / HMDB / KEGG_Ligand / 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

CACTVS 3.352COc1cccc(OC)c1C(=O)N[CH]2[CH]3SC(C)(C)[CH](N3C2=O)C(O)=O
OpenEye OEToolkits 1.7.0CC1(C(N2C(S1)C(C2=O)NC(=O)c3c(cccc3OC)OC)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.352COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O
OpenEye OEToolkits 1.7.0CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)c3c(cccc3OC)OC)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1

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InChIKey

InChI 1.03RJQXTJLFIWVMTO-TYNCELHUSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(2S,5R,6R)-6-[(2,6-dimethoxyphenyl)carbonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3kp4:
Staphylococcus epidermidis TcaR in complex with methicillin

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