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

H9J

Summary

Name:	2,2,2-trifluoro-N-[(1R,2R,3R,4R,5R,6R)-2,3,5,6-tetrahydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
Formula:	C9 H14 F3 N O6
Formal charge:	0
Formula weight:	289.206 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,2,2-trifluoro-N-[(1R,2R,3R,4R,5R,6R)-2,3,5,6-tetrahydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
OpenEye OEToolkits	2.0.6	2,2,2-tris(fluoranyl)-~{N}-[(2~{R},3~{R},5~{R},6~{R})-4-(hydroxymethyl)-2,3,5,6-tetrakis(oxidanyl)cyclohexyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(C(C(C(C(C1NC(C(F)(F)F)=O)O)O)CO)O)O
InChI	InChI	1.03	InChI=1S/C9H14F3NO6/c10-9(11,12)8(19)13-3-6(17)4(15)2(1-14)5(16)7(3)18/h2-7,14-18H,1H2,(H,13,19)/t2-,3-,4-,5-,6-,7-/m1/s1
InChIKey	InChI	1.03	RPAYCNWWSJECNN-ZGGPPPIHSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H]1O
SMILES	CACTVS	3.385	OC[CH]1[CH](O)[CH](O)[CH](NC(=O)C(F)(F)F)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C(C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)NC(=O)C(F)(F)F)O)O)O
SMILES	OpenEye OEToolkits	2.0.6	C(C1C(C(C(C(C1O)O)NC(=O)C(F)(F)F)O)O)O

219869

PDB entries from 2024-05-15

PDB statistics

PDBj update info

Contact PDBj

numon