English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

WV5

Summary

Name:	(2R,3R,4R,5S)-1-[8-(furan-2-yl)octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula:	C18 H31 N O5
Formal charge:	0
Formula weight:	341.442 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,3R,4R,5S)-1-[8-(furan-2-yl)octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
OpenEye OEToolkits	2.0.7	(2~{R},3~{R},4~{R},5~{S})-1-[8-(furan-2-yl)octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCC1C(O)C(O)C(O)CN1CCCCCCCCc1ccco1
InChI	InChI	1.06	InChI=1S/C18H31NO5/c20-13-15-17(22)18(23)16(21)12-19(15)10-6-4-2-1-3-5-8-14-9-7-11-24-14/h7,9,11,15-18,20-23H,1-6,8,10,12-13H2/t15-,16+,17-,18-/m1/s1
InChIKey	InChI	1.06	SVEHLYNGWWEMLW-XMTFNYHQSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCc2occc2
SMILES	CACTVS	3.385	OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCCCc2occc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(oc1)CCCCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(oc1)CCCCCCCCN2CC(C(C(C2CO)O)O)O

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon