C94

4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE

Created:	2007-04-30
Last modified:	2011-06-04

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1 entries where C94 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	12

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Chemical Component Summary
Name	4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE
Systematic Name (OpenEye OEToolkits)	4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
Formula	C₁₅ H₁₀ F₃ N₃ O₄ S₂
Molecular Weight	417.383
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(c(c2)C(F)(F)F)S(=O)(=O)N)cc3
SMILES	CACTVS	3.341	N[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2oc(cc2)C=C3SC(=N)NC3=O
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)N)S1
Canonical SMILES	CACTVS	3.341	N[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2oc(cc2)\C=C3/SC(=N)NC3=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	[H]/N=C/1\NC(=O)/C(=C/c2ccc(o2)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)N)/S1
InChI	InChI	1.03	InChI=1S/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/b11-6-
InChIKey	InChI	1.03	RGVVHQNJKUNSFQ-WDZFZDKYSA-N

Drug Info: DrugBank

DrugBank ID	DB07538
Name	4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE
Groups	experimental
Synonyms	4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cyclin-A2	MLGNSAPGPATREAGSALLALQQTALQEDQENINPEKAAPVQQPRTRAAL...	unknown
Cyclin-dependent kinase 2	MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIR...	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