PCN

2-{1-[2-(2-AMINO-THIAZOL-4-YL)-2-METHOXYIMINO-ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID

Created:	2002-05-07
Last modified:	2024-09-27

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1 entries where PCN is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	3
Bond Count	46
Aromatic Bond Count	5

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Chemical Component Summary
Name	2-{1-[2-(2-AMINO-THIAZOL-4-YL)-2-METHOXYIMINO-ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
Systematic Name (OpenEye OEToolkits)	(2R,4S)-2-[(1R)-1-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxo-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula	C₁₄ H₁₉ N₅ O₅ S₂
Molecular Weight	401.461
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)/C(=N\OC)c2nc(sc2)N
SMILES	CACTVS	3.341	CON=C(C(=O)N[CH](C=O)[CH]1N[CH](C(O)=O)C(C)(C)S1)c2csc(N)n2
SMILES	OpenEye OEToolkits	1.5.0	CC1(C(NC(S1)C(C=O)NC(=O)C(=NOC)c2csc(n2)N)C(=O)O)C
Canonical SMILES	CACTVS	3.341	CO\N=C(/C(=O)N[C@H](C=O)[C@@H]1N[C@@H](C(O)=O)C(C)(C)S1)c2csc(N)n2
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)/C(=N\OC)/c2csc(n2)N)C(=O)O)C
InChI	InChI	1.03	InChI=1S/C14H19N5O5S2/c1-14(2)9(12(22)23)18-11(26-14)6(4-20)16-10(21)8(19-24-3)7-5-25-13(15)17-7/h4-6,9,11,18H,1-3H3,(H2,15,17)(H,16,21)(H,22,23)/b19-8-/t6-,9+,11-/m1/s1
InChIKey	InChI	1.03	YVNKGXXVZIQNIV-RKMXGKDGSA-N

Drug Info: DrugBank

DrugBank ID	DB03437
Name	(2R,4S)-2-[(1R)-1-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Groups	experimental
Synonyms	(2R,4S)-2-[(1R)-1-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Beta-lactamase	MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIY...	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