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Summary Geometry Related PDB entries

W9G

Summary

Name:	(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(9-methoxynonyl)amino]cyclohexane-1,2,3,4-tetrol
Formula:	C17 H35 N O6
Formal charge:	0
Formula weight:	349.463 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(9-methoxynonyl)amino]cyclohexane-1,2,3,4-tetrol
OpenEye OEToolkits	2.0.7	(1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-(9-methoxynonylamino)cyclohexane-1,2,3,4-tetrol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C1CC(C(C(C1O)O)O)(O)CO)CCCCCCCCCOC
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
SMILES_CANONICAL	CACTVS	3.385	COCCCCCCCCCN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
SMILES	CACTVS	3.385	COCCCCCCCCCN[CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COCCCCCCCCCN[C@H]1C[C@@]([C@H]([C@@H]([C@H]1O)O)O)(CO)O
SMILES	OpenEye OEToolkits	2.0.7	COCCCCCCCCCNC1CC(C(C(C1O)O)O)(CO)O

223532

PDB entries from 2024-08-07

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