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Summary Geometry Related PDB entries

A1AE5

Summary

Name:	2~3~,2~6~-dihydroxy-1~4~,3~4~-dimethoxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione
Formula:	C20 H16 O6
Formal charge:	0
Formula weight:	352.337 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2~3~,2~6~-dihydroxy-1~4~,3~4~-dimethoxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione
OpenEye OEToolkits	2.0.7	2,5-bis(4-methoxyphenyl)-3,6-bis(oxidanyl)cyclohexa-2,5-diene-1,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC1=C(c2ccc(OC)cc2)C(=O)C(O)=C(c2ccc(OC)cc2)C1=O
InChI	InChI	1.06	InChI=1S/C20H16O6/c1-25-13-7-3-11(4-8-13)15-17(21)19(23)16(20(24)18(15)22)12-5-9-14(26-2)10-6-12/h3-10,21,24H,1-2H3
InChIKey	InChI	1.06	DOTVVGIJKMIBHU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)C2=C(O)C(=O)C(=C(O)C2=O)c3ccc(OC)cc3
SMILES	CACTVS	3.385	COc1ccc(cc1)C2=C(O)C(=O)C(=C(O)C2=O)c3ccc(OC)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)C2=C(C(=O)C(=C(C2=O)O)c3ccc(cc3)OC)O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)C2=C(C(=O)C(=C(C2=O)O)c3ccc(cc3)OC)O

250359

PDB entries from 2026-03-11

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