1PN

prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate

Created:	1999-12-02
Last modified:	2024-09-27

Find Related PDB Entry
1 entries where 1PN is covalently linked to polymer or other heterogen groups

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	3
Bond Count	37
Aromatic Bond Count	0

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate
Synonyms	"(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPANE, Bound form"
Systematic Name (OpenEye OEToolkits)	prop-2-enyl (2S)-2-[(2S,3R)-3-acetyloxy-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate
Formula	C₁₃ H₁₇ N O₅ S
Molecular Weight	299.343
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC\C=C)C1=CSC(N1)C(C=O)C(OC(=O)C)C
SMILES	CACTVS	3.370	C[CH](OC(C)=O)[CH](C=O)[CH]1NC(=CS1)C(=O)OCC=C
SMILES	OpenEye OEToolkits	1.7.2	CC(C(C=O)C1NC(=CS1)C(=O)OCC=C)OC(=O)C
Canonical SMILES	CACTVS	3.370	C[C@@H](OC(C)=O)[C@@H](C=O)[C@H]1NC(=CS1)C(=O)OCC=C
Canonical SMILES	OpenEye OEToolkits	1.7.2	C[C@H]([C@@H](C=O)[C@H]1NC(=CS1)C(=O)OCC=C)OC(=O)C
InChI	InChI	1.03	InChI=1S/C13H17NO5S/c1-4-5-18-13(17)11-7-20-12(14-11)10(6-15)8(2)19-9(3)16/h4,6-8,10,12,14H,1,5H2,2-3H3/t8-,10-,12+/m1/s1
InChIKey	InChI	1.03	KYVQFVHQVGHNFK-UISBYWKRSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB06904
Name	(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPANE
Groups	experimental
Synonyms	(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPANE

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Signal peptidase I	MANMFALILVIATLVTGILWCVDKFFFAPKRRERQAAAQAAAGDSLDKAT...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682