CED

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

Created:	2000-12-20
Last modified:	2024-09-27

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4 entries where CED is found as a standalone ligand4 entries where CED is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	2
Bond Count	39
Aromatic Bond Count	5

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Chemical Component Summary
Name	5-METHYL-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
Synonyms	DEGRADED CEPHALORIDINE, open form
Systematic Name (OpenEye OEToolkits)	(2R)-5-methyl-2-[(1R)-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula	C₁₄ H₁₆ N₂ O₄ S₂
Molecular Weight	340.418
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=CC(NC(=O)Cc1sccc1)C2SCC(=C(C(=O)O)N2)C
SMILES	CACTVS	3.370	CC1=C(N[CH](SC1)[CH](NC(=O)Cc2sccc2)C=O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.2	CC1=C(NC(SC1)C(C=O)NC(=O)Cc2cccs2)C(=O)O
Canonical SMILES	CACTVS	3.370	CC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2sccc2)C=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.2	CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)Cc2cccs2)C(=O)O
InChI	InChI	1.03	InChI=1S/C14H16N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13,16H,5,7H2,1H3,(H,15,18)(H,19,20)/t10-,13-/m1/s1
InChIKey	InChI	1.03	SFVACKBZMIZHCK-ZWNOBZJWSA-N

Drug Info: DrugBank

DrugBank ID	DB04133
Name	Degraded Cephaloridine
Groups	experimental
Synonyms	Degraded Cephaloridine

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Penicillin-binding protein 1A	MTERKREHKDRKQNKNSPKNQSKVTKFLKWFFIGILLLGITAVTVVGIYV...	unknown	inhibitor
Beta-lactamase	MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKE...	unknown
Solute carrier family 22 member 5	MRDYDEVTAFLGEWGPFQRLIFFLLSASIIPNGFTGLSSVFLIATPEHRC...	unknown
Solute carrier family 22 member 6	MAFNDLLQQVGGVGRFQQIQVTLVVLPLLLMASHNTLQNFTAAIPTHHCR...	unknown
Solute carrier family 22 member 8	MTFSEILDRVGSMGHFQFLHVAILGLPILNMANHNLLQIFTAATPVHHCR...	unknown
Solute carrier family 22 member 11	MAFSKLLEQAGGVGLFQTLQVLTFILPCLMIPSQMLLENFSAAIPGHRCW...	unknown
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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