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- ChemComp-CXV: (2R,4S)-2-[(1S)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: CXV
NameName: (2R,4S)-2-[(1S)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolid
Synonyms: CLOXACILLIN open form (1R form)

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Chemical information

Composition
Formula: C19H20ClN3O5S / Number of atoms: 49 / Formula weight: 437.897 / Formal charge: 0
Others

3mzd

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: CXV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MZD
History
Create componentAug 17, 2011
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)c3c(onc3c2ccccc2Cl)C
CACTVS 3.370Cc1onc(c2ccccc2Cl)c1C(=O)N[CH](C=O)[CH]3N[CH](C(O)=O)C(C)(C)S3
OpenEye OEToolkits 1.7.2Cc1c(c(no1)c2ccccc2Cl)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.370Cc1onc(c2ccccc2Cl)c1C(=O)N[C@@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3
OpenEye OEToolkits 1.7.2Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H20ClN3O5S/c1-9-13(14(23-28-9)10-6-4-5-7-11(10)20)16(25)21-12(8-24)17-22-15(18(26)27)19(2,3)29-17/h4-8,12,15,17,22H,1-3H3,(H,21,25)(H,26,27)/t12-,15-,17+/m0/s1

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InChIKey

InChI 1.03DMRXQBXKFQMOBD-YLQAJVPDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4S)-2-[(1S)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 1.7.2(2R,4S)-2-[(1S)-1-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3mzd:
Structure of penicillin-binding protein 5 from E. coli: cloxacillin acyl-enzyme complex

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