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

WV9

Summary

Name:	(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{5-[4-(2-methoxyethyl)phenyl]pentyl}piperidine-3,4,5-triol
Formula:	C20 H33 N O5
Formal charge:	0
Formula weight:	367.48 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{5-[4-(2-methoxyethyl)phenyl]pentyl}piperidine-3,4,5-triol
OpenEye OEToolkits	2.0.7	(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COCCc1ccc(cc1)CCCCCN1CC(O)C(O)C(O)C1CO
InChI	InChI	1.06	InChI=1S/C20H33NO5/c1-26-12-10-16-8-6-15(7-9-16)5-3-2-4-11-21-13-18(23)20(25)19(24)17(21)14-22/h6-9,17-20,22-25H,2-5,10-14H2,1H3/t17-,18+,19-,20-/m1/s1
InChIKey	InChI	1.06	GOQWFJVPBWGABY-IYWMVGAKSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCc1ccc(CCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
SMILES	CACTVS	3.385	COCCc1ccc(CCCCCN2C[CH](O)[CH](O)[CH](O)[CH]2CO)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COCCc1ccc(cc1)CCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	COCCc1ccc(cc1)CCCCCN2CC(C(C(C2CO)O)O)O

222415

數據於2024-07-10公開中

PDB statistics

PDBj update info

Contact PDBj

numon