NCF

(2R)-2-{(1R)-2-OXO-1-[(2-THIENYLACETYL)AMINO]ETHYL}-5,6-DIHYDRO-2H-1,3-THIAZINE-4-CARBOXYLIC ACID

Created:	2004-10-01
Last modified:	2024-09-27

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

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	2
Bond Count	37
Aromatic Bond Count	5

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Chemical Component Summary
Name	(2R)-2-{(1R)-2-OXO-1-[(2-THIENYLACETYL)AMINO]ETHYL}-5,6-DIHYDRO-2H-1,3-THIAZINE-4-CARBOXYLIC ACID
Synonyms	NITROCEFIN, open form without dinitrophenyl-ethenyl group; (2R)-2-[(1R)-2-oxo-1-{[(thiophen-2-yl)acetyl]amino}ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(2~{R})-2-[(1~{R})-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
Formula	C₁₃ H₁₄ N₂ O₅ S₂
Molecular Weight	342.391
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	S1CCC(C(O)=O)=NC1C(C=O)NC(=O)Cc2cccs2
SMILES	CACTVS	3.385	OC(=O)[CH](NC(=O)Cc1sccc1)[CH]2SCCC(=N2)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(sc1)CC(=O)NC(C2N=C(CCS2)C(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)[C@@H](NC(=O)Cc1sccc1)[C@H]2SCCC(=N2)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(sc1)CC(=O)N[C@@H]([C@@H]2N=C(CCS2)C(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C13H14N2O5S2/c16-9(6-7-2-1-4-21-7)15-10(13(19)20)11-14-8(12(17)18)3-5-22-11/h1-2,4,10-11H,3,5-6H2,(H,15,16)(H,17,18)(H,19,20)/t10-,11+/m0/s1
InChIKey	InChI	1.03	LNPNJPUNJYVKHH-WDEREUQCSA-N

Drug Info: DrugBank

DrugBank ID	DB04742
Name	(2R)-2-{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid
Groups	experimental
Synonyms	(2R)-2-{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
D-alanyl-D-alanine carboxypeptidase	MKQSSPEPLRPRRTGGRGGARRAAALVTIPLLPMTLLGASPALADASGAR...	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