347

TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE

Created:	2007-04-26
Last modified:	2011-06-04

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1 entries where 347 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	0
Bond Count	64
Aromatic Bond Count	6

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Chemical Component Summary
Name	TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE
Systematic Name (OpenEye OEToolkits)	tert-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
Formula	C₂₂ H₃₁ N₃ O₆ S
Molecular Weight	465.563
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c1ccc(NCC#CC)cc1)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2
SMILES	CACTVS	3.341	CC#CCNc1ccc(cc1)[S](=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO
SMILES	OpenEye OEToolkits	1.5.0	CC#CCNc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO
Canonical SMILES	CACTVS	3.341	CC#CCNc1ccc(cc1)[S](=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC#CCNc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO
InChI	InChI	1.03	InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)
InChIKey	InChI	1.03	RXFCFGLSOUOCEA-UHFFFAOYSA-N

Drug Info: DrugBank

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

DrugBank ID	DB07013
Name	TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE
Groups	experimental
Synonyms	TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE

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
Collagenase 3	MHPGVLAAFLFLSWTHCRALPLPSGGDEDDLSEEDLQFAERYLRSYYHPT...	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