C16

4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile

Created:	2007-12-18
Last modified:	2011-06-04

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1 entries where C16 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	12

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Chemical Component Summary
Name	4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile
Systematic Name (OpenEye OEToolkits)	4-(4-methyl-1,3-dioxo-isoindol-2-yl)benzonitrile
Formula	C₁₆ H₁₀ N₂ O₂
Molecular Weight	262.263
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc1ccc(cc1)N3C(=O)c2cccc(c2C3=O)C
SMILES	CACTVS	3.341	Cc1cccc2C(=O)N(c3ccc(cc3)C#N)C(=O)c12
SMILES	OpenEye OEToolkits	1.5.0	Cc1cccc2c1C(=O)N(C2=O)c3ccc(cc3)C#N
Canonical SMILES	CACTVS	3.341	Cc1cccc2C(=O)N(c3ccc(cc3)C#N)C(=O)c12
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1cccc2c1C(=O)N(C2=O)c3ccc(cc3)C#N
InChI	InChI	1.03	InChI=1S/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3
InChIKey	InChI	1.03	MVYDBJXCIFMINH-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07511
Name	4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile
Groups	experimental
Synonyms	4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Thymidylate synthase	MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTK...	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