NCW

(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide

Created:	2008-04-09
Last modified:	2011-06-04

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1 entries where NCW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	5
Bond Count	51
Aromatic Bond Count	0

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Chemical Component Summary
Name	(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
Systematic Name (OpenEye OEToolkits)	(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
Formula	C₁₅ H₂₈ N₂ O₄ S
Molecular Weight	332.459
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	S=C(N2C1C(O)C(O)C(O)C2OC1)NCCCCCCCC
SMILES	CACTVS	3.341	CCCCCCCCNC(=S)N1[CH]2CO[CH]1[CH](O)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCNC(=S)N1C2COC1C(C(C2O)O)O
Canonical SMILES	CACTVS	3.341	CCCCCCCCNC(=S)N1[C@H]2CO[C@@H]1[C@H](O)[C@@H](O)[C@@H]2O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCNC(=S)N1[C@H]2CO[C@@H]1[C@@H]([C@H]([C@@H]2O)O)O
InChI	InChI	1.03	InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15(22)17-10-9-21-14(17)13(20)12(19)11(10)18/h10-14,18-20H,2-9H2,1H3,(H,16,22)/t10-,11+,12-,13+,14+/m0/s1
InChIKey	InChI	1.03	LFSNQOFOMJLHIW-MEBFFEOJSA-N

Drug Info: DrugBank

DrugBank ID	DB08260
Name	(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
Groups	experimental
Description	(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide is a solid. This compound belongs to the oxepanes. These are compounds containing an oxepane ring, which is an a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. This drug targets the protein beta-glucosidase A.
Synonyms	(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Beta-glucosidase A	MNVKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDT...	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