NDJ

(2R,3S,4R,5S)-N-butyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide

Created:	2013-07-26
Last modified:	2014-04-16

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1 entries where NDJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	4
Bond Count	40
Aromatic Bond Count	0

2D diagram of NDJ

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Chemical Component Summary
Name	(2R,3S,4R,5S)-N-butyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide
Systematic Name (OpenEye OEToolkits)	(2R,3S,4R,5S)-N-butyl-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)piperidine-1-carbothioamide
Formula	C₁₁ H₂₂ N₂ O₄ S
Molecular Weight	278.368
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	S=C(NCCCC)N1C(C(O)C(O)C(O)C1)CO
SMILES	CACTVS	3.385	CCCCNC(=S)N1C[CH](O)[CH](O)[CH](O)[CH]1CO
SMILES	OpenEye OEToolkits	1.7.6	CCCCNC(=S)N1CC(C(C(C1CO)O)O)O
Canonical SMILES	CACTVS	3.385	CCCCNC(=S)N1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCCNC(=S)N1C[C@@H]([C@H]([C@H]([C@H]1CO)O)O)O
InChI	InChI	1.03	InChI=1S/C11H22N2O4S/c1-2-3-4-12-11(18)13-5-8(15)10(17)9(16)7(13)6-14/h7-10,14-17H,2-6H2,1H3,(H,12,18)/t7-,8+,9+,10-/m1/s1
InChIKey	InChI	1.03	VCRXDLDGTLMSHK-XFWSIPNHSA-N

Related Resource References

Resource Name	Reference
PubChem	73441651

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.