W9G

(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(9-methoxynonyl)amino]cyclohexane-1,2,3,4-tetrol

Created:	2020-10-02
Last modified:	2021-09-29

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1 entries where W9G is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	5
Bond Count	59
Aromatic Bond Count	0

2D diagram of W9G

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Chemical Component Summary
Name	(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(9-methoxynonyl)amino]cyclohexane-1,2,3,4-tetrol
Systematic Name (OpenEye OEToolkits)	(1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-(9-methoxynonylamino)cyclohexane-1,2,3,4-tetrol
Formula	C₁₇ H₃₅ N O₆
Molecular Weight	349.463
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C1CC(C(C(C1O)O)O)(O)CO)CCCCCCCCCOC
SMILES	CACTVS	3.385	COCCCCCCCCCN[CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	2.0.7	COCCCCCCCCCNC1CC(C(C(C1O)O)O)(CO)O
Canonical SMILES	CACTVS	3.385	COCCCCCCCCCN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	COCCCCCCCCCN[C@H]1C[C@@]([C@H]([C@@H]([C@H]1O)O)O)(CO)O
InChI	InChI	1.03	InChI=1S/C17H35NO6/c1-24-10-8-6-4-2-3-5-7-9-18-13-11-17(23,12-19)16(22)15(21)14(13)20/h13-16,18-23H,2-12H2,1H3/t13-,14-,15+,16-,17-/m0/s1
InChIKey	InChI	1.03	OJZIBLPPMMRULX-KSWRQPAISA-N

Related Resource References

Resource Name	Reference
PubChem	156600262

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.