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

WUR

Summary

Name:	(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-methyl-5-(pyrimidin-2-yl)-1H-benzimidazol-1-yl]hexyl}piperidine-3,4,5-triol
Formula:	C24 H33 N5 O4
Formal charge:	0
Formula weight:	455.55 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-methyl-5-(pyrimidin-2-yl)-1H-benzimidazol-1-yl]hexyl}piperidine-3,4,5-triol
OpenEye OEToolkits	2.0.7	(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[6-(2-methyl-5-pyrimidin-2-yl-benzimidazol-1-yl)hexyl]piperidine-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1nc2cc(ccc2n1CCCCCCN1CC(O)C(O)C(O)C1CO)c1ncccn1
InChI	InChI	1.06	InChI=1S/C24H33N5O4/c1-16-27-18-13-17(24-25-9-6-10-26-24)7-8-19(18)29(16)12-5-3-2-4-11-28-14-21(31)23(33)22(32)20(28)15-30/h6-10,13,20-23,30-33H,2-5,11-12,14-15H2,1H3/t20-,21+,22-,23-/m1/s1
InChIKey	InChI	1.06	XPRZPIFSIBBCSM-KAOXLYBCSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc2cc(ccc2n1CCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c4ncccn4
SMILES	CACTVS	3.385	Cc1nc2cc(ccc2n1CCCCCCN3C[CH](O)[CH](O)[CH](O)[CH]3CO)c4ncccn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1nc2cc(ccc2n1CCCCCCN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4ncccn4
SMILES	OpenEye OEToolkits	2.0.7	Cc1nc2cc(ccc2n1CCCCCCN3CC(C(C(C3CO)O)O)O)c4ncccn4

225399

PDB entries from 2024-09-25

PDB statistics

PDBj update info

Contact PDBj

numon