G39

(3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid

Created:	1999-07-08
Last modified:	2020-06-05

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42 entries where G39 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	3
Bond Count	44
Aromatic Bond Count	0

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Chemical Component Summary
Name	(3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
Synonyms	Oseltamivir carboxylate
Systematic Name (OpenEye OEToolkits)	(3R,4R,5S)-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid
Formula	C₁₄ H₂₄ N₂ O₄
Molecular Weight	284.351
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1=CC(OC(CC)CC)C(NC(=O)C)C(N)C1
SMILES	CACTVS	3.370	CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.0	CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)O
Canonical SMILES	CACTVS	3.370	CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
InChI	InChI	1.03	InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
InChIKey	InChI	1.03	NENPYTRHICXVCS-YNEHKIRRSA-N

Drug Info: DrugBank

DrugBank ID	DB02600
Name	Oseltamivir acid
Groups	experimental
Synonyms	Oseltamivir acid Oseltamivir free acid Oseltamivir carboxylate
Categories	Acetamides Acetates Acids, Acyclic Amides Anti-Infective Agents Antiviral Agents Cyclohexanes Cyclohexenes Cycloparaffins Enzyme Inhibitors Neuraminidase Inhibitors
CAS number	187227-45-8

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Neuraminidase	MNPNQKILCTSATALVIGTIAVLIGITNLGLNIGLHLKPSCNCSHSQPEA...	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