NC1

NITROCEFIN ACYL-SERINE

Created:	2002-10-08
Last modified:	2024-09-27

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2 entries where NC1 is found in a polymer sequence

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Chemical Details
Formal Charge	-2
Atom Count	63
Chiral Atom Count	3
Bond Count	65
Aromatic Bond Count	11

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Chemical Component Summary
Name	NITROCEFIN ACYL-SERINE
Systematic Name (OpenEye OEToolkits)	(2R)-2-[(1R)-2-[(2S)-2-amino-3-oxido-3-oxo-propoxy]-2-oxo-1-(2-thiophen-2-ylethanoylamino)ethyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylate
Formula	C₂₄ H₂₁ N₅ O₁₁ S₂
Molecular Weight	619.58
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-]C(=O)C(N)COC(=O)C(NC(=O)Cc1sccc1)C2SCC(=C(N2)C([O-])=O)\C=C\c3ccc([N+]([O-])=O)cc3[N+]([O-])=O
SMILES	CACTVS	3.341	N[CH](COC(=O)[CH](NC(=O)Cc1sccc1)[CH]2NC(=C(CS2)C=Cc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)C([O-])=O)C([O-])=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(sc1)CC(=O)NC(C2NC(=C(CS2)C=Cc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)[O-])C(=O)OCC(C(=O)[O-])N
Canonical SMILES	CACTVS	3.341	N[C@@H](COC(=O)[C@@H](NC(=O)Cc1sccc1)[C@@H]2NC(=C(CS2)\C=C\c3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)C([O-])=O)C([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(sc1)CC(=O)N[C@@H]([C@@H]2NC(=C(CS2)\C=C\c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)[O-])C(=O)OC[C@@H](C(=O)[O-])N
InChI	InChI	1.03	InChI=1S/C24H23N5O11S2/c25-16(22(31)32)10-40-24(35)20(26-18(30)9-15-2-1-7-41-15)21-27-19(23(33)34)13(11-42-21)4-3-12-5-6-14(28(36)37)8-17(12)29(38)39/h1-8,16,20-21,27H,9-11,25H2,(H,26,30)(H,31,32)(H,33,34)/p-2/b4-3+/t16-,20-,21+/m0/s1
InChIKey	InChI	1.03	GPHOELDACAWWAE-DEKCOHRESA-L

Drug Info: DrugBank

DrugBank ID	DB04041
Name	Nitrocefin Acyl-Serine
Groups	experimental
Synonyms	Nitrocefin Acyl-Serine

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Beta-lactam-inducible penicillin-binding protein	MKKIKIVPLILIVVVVGFGIYFYASKDKEINNTIDAIEDKNFKQVYKDSS...	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