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- ChemComp-0RM: (2R,4S)-2-{(R)-carboxy[(2,6-dimethoxybenzoyl)amino]methyl}-5,5-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0RM
NameName: (2R,4S)-2-{(R)-carboxy[(2,6-dimethoxybenzoyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Synonyms: METHICILLIN, hydroxylated form
Commentantibiotic*YM

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Chemical information

Composition
Formula: C17H22N2O7S / Number of atoms: 49 / Formula weight: 398.431 / Formal charge: 0
Others

4ey2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0RM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EY2
History
Create componentMay 2, 2012
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / 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)O)C1SC(C(N1)C(=O)O)(C)C)c2c(OC)cccc2OC
CACTVS 3.370COc1cccc(OC)c1C(=O)N[CH]([CH]2N[CH](C(O)=O)C(C)(C)S2)C(O)=O
OpenEye OEToolkits 1.7.6CC1(C(NC(S1)C(C(=O)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@@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O
OpenEye OEToolkits 1.7.6CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)c2c(cccc2OC)OC)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C17H22N2O7S/c1-17(2)12(16(23)24)19-14(27-17)11(15(21)22)18-13(20)10-8(25-3)6-5-7-9(10)26-4/h5-7,11-12,14,19H,1-4H3,(H,18,20)(H,21,22)(H,23,24)/t11-,12-,14+/m0/s1

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InChIKey

InChI 1.03JTBCYLJHKDNILB-SGMGOOAPSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4ey2:
Crystal structure of NDM-1 bound to hydrolyzed methicillin

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