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

D9M

Summary

Name:	(1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(pyridin-4-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
Formula:	C16 H23 N3 O4
Formal charge:	0
Formula weight:	321.372 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(pyridin-4-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)
OpenEye OEToolkits	2.0.6	(1~{S},2~{S},3~{S},4~{R},5~{R})-4-morpholin-4-yl-2-(pyridin-4-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O1CCN(CC1)C3C4OCC(C(NCc2ccncc2)C3O)O4
InChI	InChI	1.03	InChI=1S/C16H23N3O4/c20-15-13(18-9-11-1-3-17-4-2-11)12-10-22-16(23-12)14(15)19-5-7-21-8-6-19/h1-4,12-16,18,20H,5-10H2/t12-,13-,14-,15+,16-/m1/s1
InChIKey	InChI	1.03	RCXMXLJCXLGFHQ-DGXTUMSLSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1[C@H](NCc2ccncc2)[C@H]3CO[C@H](O3)[C@@H]1N4CCOCC4
SMILES	CACTVS	3.385	O[CH]1[CH](NCc2ccncc2)[CH]3CO[CH](O3)[CH]1N4CCOCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cnccc1CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCOCC4
SMILES	OpenEye OEToolkits	2.0.6	c1cnccc1CNC2C3COC(O3)C(C2O)N4CCOCC4

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon