CEP

CEPHALOTHIN GROUP

Created:	1999-07-08
Last modified:	2024-09-27

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4 entries where CEP is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	2
Bond Count	45
Aromatic Bond Count	5

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Chemical Component Summary
Name	CEPHALOTHIN GROUP
Systematic Name (OpenEye OEToolkits)	(2R)-5-(2-methoxy-2-oxo-ethyl)-2-[(1R)-2-oxo-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula	C₁₆ H₁₈ N₂ O₆ S₂
Molecular Weight	398.454
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC)CC1=C(NC(SC1)C(NC(=O)Cc2sccc2)C=O)C(=O)O
SMILES	CACTVS	3.341	COC(=O)CC1=C(N[CH](SC1)[CH](NC(=O)Cc2sccc2)C=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	COC(=O)CC1=C(NC(SC1)C(C=O)NC(=O)Cc2cccs2)C(=O)O
Canonical SMILES	CACTVS	3.341	COC(=O)CC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2sccc2)C=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	COC(=O)CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)Cc2cccs2)C(=O)O
InChI	InChI	1.03	InChI=1S/C16H18N2O6S2/c1-24-13(21)5-9-8-26-15(18-14(9)16(22)23)11(7-19)17-12(20)6-10-3-2-4-25-10/h2-4,7,11,15,18H,5-6,8H2,1H3,(H,17,20)(H,22,23)/t11-,15-/m1/s1
InChIKey	InChI	1.03	UUWFGEKEQSCSMB-IAQYHMDHSA-N

Drug Info: DrugBank

DrugBank ID	DB03450
Name	Cephalothin Group
Groups	experimental
Description	Cephalothin group is a solid. This compound belongs to the 1,3-thiazines. These are organic compounds containing 1,3-thiazine, a six-member ring with a nitrogen and a sulfur atom in ring positions 1 and 3 respectively, as well as two double bonds. This substance is known to target beta-lactamase Toho-1 and D-alanyl-D-alanine carboxypeptidase.
Synonyms	Cephalothin Group
Categories	Nephrotoxic agents

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
D-alanyl-D-alanine carboxypeptidase	MVSGTVGRGTALGAVLLALLAVPAQAGTAAAADLPAPDDTGLQAVLHTAL...	unknown
Beta-lactamase Toho-1	MMTQSIRRSMLTVMATLPLLFSSATLHAQANSVQQQLEALEKSSGGRLGV...	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