C95

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

Created:	2007-04-27
Last modified:	2011-06-04

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1 entries where C95 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	34
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}BENZOIC ACID
Systematic Name (OpenEye OEToolkits)	4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
Formula	C₁₅ H₁₀ N₂ O₄ S
Molecular Weight	314.316
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(C(=O)O)cc2)cc3
SMILES	CACTVS	3.341	OC(=O)c1ccc(cc1)c2oc(cc2)C=C3SC(=N)NC3=O
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)C(=O)O)S1
Canonical SMILES	CACTVS	3.341	OC(=O)c1ccc(cc1)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(cc3)C(=O)O)/S1
InChI	InChI	1.03	InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-
InChIKey	InChI	1.03	JLRKRQCTYQGDKJ-GHXNOFRVSA-N

Drug Info: DrugBank

DrugBank ID	DB07539
Name	4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID
Groups	experimental
Synonyms	4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID

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