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

S7H

Summary

Name:	1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
Formula:	C12 H17 N3 O6
Formal charge:	0
Formula weight:	299.28 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C12H17N3O6/c1-7(16)2-13-10(17)14(3-8-5-20-8)12(19)15(11(13)18)4-9-6-21-9/h7-9,16H,2-6H2,1H3/t7-,8-,9+/m1/s1
InChIKey	InChI	1.03	MRWWCVUTOFNJLM-HLTSFMKQSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](O)CN1C(=O)N(C[C@H]2CO2)C(=O)N(C[C@@H]3CO3)C1=O
SMILES	CACTVS	3.385	C[CH](O)CN1C(=O)N(C[CH]2CO2)C(=O)N(C[CH]3CO3)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](CN1C(=O)N(C(=O)N(C1=O)C[C@@H]2CO2)C[C@H]3CO3)O
SMILES	OpenEye OEToolkits	2.0.7	CC(CN1C(=O)N(C(=O)N(C1=O)CC2CO2)CC3CO3)O

222415

数据于2024-07-10公开中

PDB statistics

PDBj update info

Contact PDBj

numon