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Summary Geometry Related PDB entries

WJO

Summary

Name:	(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(4-{[4-(morpholin-4-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
Formula:	C24 H33 N3 O5
Formal charge:	0
Formula weight:	443.536 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(4-{[4-(morpholin-4-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
OpenEye OEToolkits	2.0.7	(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[[4-[[(4-morpholin-4-ylphenyl)amino]methyl]phenyl]methyl]piperidine-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCC1C(O)C(O)C(O)CN1Cc1ccc(cc1)CNc1ccc(cc1)N1CCOCC1
InChI	InChI	1.06	InChI=1S/C24H33N3O5/c28-16-21-23(30)24(31)22(29)15-27(21)14-18-3-1-17(2-4-18)13-25-19-5-7-20(8-6-19)26-9-11-32-12-10-26/h1-8,21-25,28-31H,9-16H2/t21-,22+,23-,24-/m1/s1
InChIKey	InChI	1.06	HPZPDVLNVNESAM-UEQSERJNSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc2ccc(CNc3ccc(cc3)N4CCOCC4)cc2
SMILES	CACTVS	3.385	OC[CH]1[CH](O)[CH](O)[CH](O)CN1Cc2ccc(CNc3ccc(cc3)N4CCOCC4)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CNc2ccc(cc2)N3CCOCC3)CN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CNc2ccc(cc2)N3CCOCC3)CN4CC(C(C(C4CO)O)O)O

222415

PDB entries from 2024-07-10

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