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- ChemComp-7EP: (2R,4S)-2-[(1R)-1-{[(2,6-dimethoxyphenyl)carbonyl]amino}-2-oxoeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7EP
NameName: (2R,4S)-2-[(1R)-1-{[(2,6-dimethoxyphenyl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Synonyms: methicillin, bound form
Commentantibiotic*YM

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Chemical information

Composition
Formula: C17H22N2O6S / Number of atoms: 48 / Formula weight: 382.431 / Formal charge: 0
Others

3ndg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7EP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NDG
History
Create componentJun 28, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsFeb 7, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c2c(OC)cccc2OC
CACTVS 3.370COc1cccc(OC)c1C(=O)N[CH](C=O)[CH]2N[CH](C(O)=O)C(C)(C)S2
OpenEye OEToolkits 1.7.6CC1(C(NC(S1)C(C=O)NC(=O)c2c(cccc2OC)OC)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.370COc1cccc(OC)c1C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2
OpenEye OEToolkits 1.7.6CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)c2c(cccc2OC)OC)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C17H22N2O6S/c1-17(2)13(16(22)23)19-15(26-17)9(8-20)18-14(21)12-10(24-3)6-5-7-11(12)25-4/h5-9,13,15,19H,1-4H3,(H,18,21)(H,22,23)/t9-,13+,15-/m1/s1

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InChIKey

InChI 1.03SKOKQNRJVBPEBM-ZDBHGNHJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4S)-2-{(1R)-1-[(2,6-dimethoxybenzoyl)amino]-2-oxoethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 1.7.6(2R,4S)-2-[(1R)-1-[(2,6-dimethoxyphenyl)carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

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PDB entries

Showing all 2 items

PDB-1mwu:
Structure of methicillin acyl-Penicillin binding protein 2a from methicillin resistant Staphylococcus aureus strain 27r at 2.60 A resolution.

PDB-3ndg:
Crystal Structure of BlaC-E166A covalently bound with Methicillin

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