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Summary Geometry Related PDB entries

I8U

Summary

Name:	3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
Formula:	C14 H8 O6 S
Formal charge:	0
Formula weight:	304.275 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
OpenEye OEToolkits	2.0.7	3-oxidanyl-9,10-bis(oxidanylidene)anthracene-2-sulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(O)c1cc2c(cc1O)C(=O)c1ccccc1C2=O
InChI	InChI	1.03	InChI=1S/C14H8O6S/c15-11-5-9-10(6-12(11)21(18,19)20)14(17)8-4-2-1-3-7(8)13(9)16/h1-6,15H,(H,18,19,20)
InChIKey	InChI	1.03	PHPXXDWAMNINMC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc2C(=O)c3ccccc3C(=O)c2cc1[S](O)(=O)=O
SMILES	CACTVS	3.385	Oc1cc2C(=O)c3ccccc3C(=O)c2cc1[S](O)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)O)O

222415

数据于2024-07-10公开中

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