TPX

(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID

Created:	1999-07-08
Last modified:	2024-09-27

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3 entries where TPX is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	2
Bond Count	40
Aromatic Bond Count	6

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Chemical Component Summary
Name	(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
Systematic Name (OpenEye OEToolkits)	(2S,3S)-3-methanoyl-2-[[(4-methylphenyl)sulfonylamino]methyl]pentanoic acid
Formula	C₁₄ H₁₉ N O₅ S
Molecular Weight	313.369
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c1ccc(cc1)C)NCC(C(=O)O)C(C=O)CC
SMILES	CACTVS	3.341	CC[CH](C=O)[CH](CN[S](=O)(=O)c1ccc(C)cc1)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CCC(C=O)C(CNS(=O)(=O)c1ccc(cc1)C)C(=O)O
Canonical SMILES	CACTVS	3.341	CC[C@H](C=O)[C@@H](CN[S](=O)(=O)c1ccc(C)cc1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC[C@H](C=O)[C@@H](CNS(=O)(=O)c1ccc(cc1)C)C(=O)O
InChI	InChI	1.03	InChI=1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1
InChIKey	InChI	1.03	IDDWUPNJUMHKFQ-DGCLKSJQSA-N

Drug Info: DrugBank

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

DrugBank ID	DB08640
Name	(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
Groups	experimental
Synonyms	(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID

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
Chymotrypsin-like elastase family member 1	MLVLYGHSTQDLPETNARVVGGTEAGRNSWPSQISLQYRSGGSRYHTCGG...	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