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- ChemComp-0WO: (2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbon... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0WO
NameName: (2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carbo
Synonyms: Oxacillin, hydroxylated form
Commentantibiotic*YM

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Chemical information

Composition
Formula: C19H21N3O6S / Number of atoms: 50 / Formula weight: 419.452 / Formal charge: 0
Others

4f6y
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0WO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4F6Y
History
Create componentJul 27, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / PubChem / 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)c3c(onc3c2ccccc2)C
CACTVS 3.370Cc1onc(c2ccccc2)c1C(=O)N[CH]([CH]3N[CH](C(O)=O)C(C)(C)S3)C(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(no1)c2ccccc2)C(=O)NC(C3NC(C(S3)(C)C)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370Cc1onc(c2ccccc2)c1C(=O)N[C@@H]([C@@H]3N[C@@H](C(O)=O)C(C)(C)S3)C(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(no1)c2ccccc2)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H21N3O6S/c1-9-11(12(22-28-9)10-7-5-4-6-8-10)15(23)20-13(17(24)25)16-21-14(18(26)27)19(2,3)29-16/h4-8,13-14,16,21H,1-3H3,(H,20,23)(H,24,25)(H,26,27)/t13-,14-,16+/m0/s1

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InChIKey

InChI 1.03JCHZLBSPYSDECZ-OFQRWUPVSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-4eyb:
Crystal structure of NDM-1 bound to hydrolyzed oxacillin

PDB-7o5q:
Crystal Structure of a Class D Carbapenemase Complexed with Hydrolyzed Oxacillin

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