SX3

4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline

Created:	2008-03-13
Last modified:	2011-06-04

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1 entries where SX3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	2
Bond Count	38
Aromatic Bond Count	6

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Chemical Component Summary
Name	4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline
Systematic Name (OpenEye OEToolkits)	(2-amino-5-bromo-phenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
Formula	C₁₄ H₁₉ Br N₂ O
Molecular Weight	311.217
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1cc(Br)ccc1N)N2CC(CC(C)C2)C
SMILES	CACTVS	3.341	C[CH]1C[CH](C)CN(C1)C(=O)c2cc(Br)ccc2N
SMILES	OpenEye OEToolkits	1.5.0	CC1CC(CN(C1)C(=O)c2cc(ccc2N)Br)C
Canonical SMILES	CACTVS	3.341	C[C@@H]1C[C@H](C)CN(C1)C(=O)c2cc(Br)ccc2N
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H]1C[C@@H](CN(C1)C(=O)c2cc(ccc2N)Br)C
InChI	InChI	1.03	InChI=1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+
InChIKey	InChI	1.03	IUPOWBZLJSPZFT-AOOOYVTPSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB08579
Name	4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline
Groups	experimental
Synonyms	4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Genome polyprotein	MSTNPKPQRKTKRNTNRRPQDVKFPGGGQIVGGVYLLPRRGPRLGVRAPR...	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