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

6NE

Summary

Name:	(1S)-1,5-anhydro-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]-D-glucitol
Formula:	C19 H20 N2 O5
Formal charge:	0
Formula weight:	356.373 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1,5-anhydro-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]-D-glucitol
OpenEye OEToolkits	2.0.4	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(5-naphthalen-2-yl-1~{H}-imidazol-2-yl)oxane-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(cc1ccccc1cc2)c4nc(C3OC(CO)C(O)C(C3O)O)nc4
InChI	InChI	1.03	InChI=1S/C19H20N2O5/c22-9-14-15(23)16(24)17(25)18(26-14)19-20-8-13(21-19)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,22-25H,9H2,(H,20,21)/t14-,15-,16+,17-,18-/m1/s1
InChIKey	InChI	1.03	AXGMUNPLTDCCLX-UYTYNIKBSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(cn2)c3ccc4ccccc4c3
SMILES	CACTVS	3.385	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(cn2)c3ccc4ccccc4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1ccc2cc(ccc2c1)c3cnc([nH]3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
SMILES	OpenEye OEToolkits	2.0.4	c1ccc2cc(ccc2c1)c3cnc([nH]3)C4C(C(C(C(O4)CO)O)O)O

227344

數據於2024-11-13公開中

PDB statistics

PDBj update info

Contact PDBj

numon