KEL

N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-alanine

Created:	2007-11-02
Last modified:	2011-06-04

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1 entries where KEL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	2
Bond Count	39
Aromatic Bond Count	6

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Chemical Component Summary
Name	N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-alanine
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[(2R)-4-(hydroxyamino)-4-oxo-2-(phenylmethyl)butanoyl]amino]propanoic acid
Formula	C₁₄ H₁₈ N₂ O₅
Molecular Weight	294.303
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NC(=O)C(Cc1ccccc1)CC(=O)NO)C
SMILES	CACTVS	3.341	C[CH](NC(=O)[CH](CC(=O)NO)Cc1ccccc1)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(C(=O)O)NC(=O)C(Cc1ccccc1)CC(=O)NO
Canonical SMILES	CACTVS	3.341	C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)CC(=O)NO
InChI	InChI	1.03	InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11+/m0/s1
InChIKey	InChI	1.03	OJCFZTVYDSKXNM-GXSJLCMTSA-N

Drug Info: DrugBank

DrugBank ID	DB08040
Name	Kelatorphan
Groups	experimental
Synonyms	Kelatorphan (3-(N-Hydroxy)carboxamido-2-benzylpropanoyl)alanine
Categories	Amino Acids, Peptides, and Proteins Analgesics Central Nervous System Agents Oligopeptides Peptides Peripheral Nervous System Agents Sensory System Agents
CAS number	92175-57-0

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Leukotriene A-4 hydrolase	MPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNL...	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