1S6

(2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carb oxylic acid

Created: 2013-05-15
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count3
Bond Count51
Aromatic Bond Count11
2D diagram of 1S6
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Chemical Component Summary

Name(2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carb oxylic acid
SynonymsOxacillin, bound form
Systematic Name (OpenEye OEToolkits)(2R,4S)-5,5-dimethyl-2-[(1R)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-2-oxidanylidene-ethyl]-1,3-thiazolidine-4-carboxylic acid
FormulaC19 H21 N3 O5 S
Molecular Weight403.452
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2)C
SMILESCACTVS3.370Cc1onc(c2ccccc2)c1C(=O)N[CH](C=O)[CH]3N[CH](C(O)=O)C(C)(C)S3
SMILESOpenEye OEToolkits1.7.6Cc1c(c(no1)c2ccccc2)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(=O)O
Canonical SMILESCACTVS3.370 Cc1onc(c2ccccc2)c1C(=O)N[C@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1c(c(no1)c2ccccc2)C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O
InChIInChI1.03 InChI=1S/C19H21N3O5S/c1-10-13(14(22-27-10)11-7-5-4-6-8-11)16(24)20-12(9-23)17-21-15(18(25)26)19(2,3)28-17/h4-9,12,15,17,21H,1-3H3,(H,20,24)(H,25,26)/t12-,15+,17-/m1/s1
InChIKeyInChI1.03 QXXMSXCGXIRLPM-ISTRZQFTSA-N

Related Resource References

Resource NameReference
PubChem 137347989