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

A1EPA

Summary

Name:	2',4',5',7'-tetrakis(iodanyl)-3',6'-bis(oxidanyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
Synonyms:	Erythrosine
Formula:	C20 H8 I4 O5
Formal charge:	0
Formula weight:	835.892 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2',4',5',7'-tetrakis(iodanyl)-3',6'-bis(oxidanyl)spiro[2-benzofuran-3,9'-xanthene]-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H
InChIKey	InChI	1.06	OALHHIHQOFIMEF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3[C@]24OC(=O)c5ccccc45)c1I
SMILES	CACTVS	3.385	Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3[C]24OC(=O)c5ccccc45)c1I
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)OC23c4cc(c(c(c4Oc5c3cc(c(c5I)O)I)I)O)I
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)OC23c4cc(c(c(c4Oc5c3cc(c(c5I)O)I)I)O)I

255239

PDB entries from 2026-06-17

PDB statistics

PDBj update info

Contact PDBj

numon