PNK

(2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Created: 2009-06-22
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count3
Bond Count45
Aromatic Bond Count6
2D diagram of PNK
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Chemical Component Summary

Name(2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SynonymsPenicillin, hydroxylated form
Systematic Name (OpenEye OEToolkits)(2R,4S)-2-[(1R)-2-hydroxy-2-oxo-1-(2-phenylethanoylamino)ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
FormulaC16 H20 N2 O5 S
Molecular Weight352.405
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)Cc2ccccc2
SMILESCACTVS3.341CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)Cc2ccccc2)C(O)=O
SMILESOpenEye OEToolkits1.5.0CC1(C(NC(S1)C(C(=O)O)NC(=O)Cc2ccccc2)C(=O)O)C
Canonical SMILESCACTVS3.341 CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)Cc2ccccc2)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)Cc2ccccc2)C(=O)O)C
InChIInChI1.03 InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12-,13+/m0/s1
InChIKeyInChI1.03 HCYWNSXLUZRKJX-RWMBFGLXSA-N

Related Resource References

Resource NameReference
PubChem 445702
ChEMBL CHEMBL1235368
ChEBI CHEBI:61222