THN

2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID

Created:	2002-02-07
Last modified:	2020-06-05

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1 entries where THN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	2
Bond Count	38
Aromatic Bond Count	5

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Chemical Component Summary
Name	2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
Synonyms	HYDROLYZED CEPHALOTHIN
Systematic Name (OpenEye OEToolkits)	2-[(1R)-2-hydroxy-2-oxo-1-(2-thiophen-2-ylethanoylamino)ethyl]-5-methylidene-4H-1,3-thiazine-4-carboxylic acid
Formula	C₁₄ H₁₄ N₂ O₅ S₂
Molecular Weight	354.401
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NC(=O)Cc1sccc1)C2=NC(C(=C)\CS2)C(=O)O
SMILES	CACTVS	3.341	OC(=O)[CH](NC(=O)Cc1sccc1)C2=N[CH](C(O)=O)C(=C)CS2
SMILES	OpenEye OEToolkits	1.5.0	C=C1CSC(=NC1C(=O)O)C(C(=O)O)NC(=O)Cc2cccs2
Canonical SMILES	CACTVS	3.341	OC(=O)[C@@H](NC(=O)Cc1sccc1)C2=N[C@H](C(O)=O)C(=C)CS2
Canonical SMILES	OpenEye OEToolkits	1.5.0	C=C1CSC(=NC1C(=O)O)[C@@H](C(=O)O)NC(=O)Cc2cccs2
InChI	InChI	1.03	InChI=1S/C14H14N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,10-11H,1,5-6H2,(H,15,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1
InChIKey	InChI	1.03	VBBNCGUNWSPHOY-QWRGUYRKSA-N

Drug Info: DrugBank

DrugBank ID	DB08623
Name	2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
Groups	experimental
Synonyms	2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-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