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Summary Geometry Related PDB entries

I8Y

Summary

Name:	3-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
Formula:	C14 H9 N O6 S
Formal charge:	0
Formula weight:	319.289 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
OpenEye OEToolkits	2.0.7	3-azanyl-4-oxidanyl-9,10-bis(oxidanylidene)anthracene-2-sulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1N
InChI	InChI	1.03	InChI=1S/C14H9NO6S/c15-11-9(22(19,20)21)5-8-10(14(11)18)13(17)7-4-2-1-3-6(7)12(8)16/h1-5,18H,15H2,(H,19,20,21)
InChIKey	InChI	1.03	UJIPILVKRSZCAC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1[S](O)(=O)=O
SMILES	CACTVS	3.385	Nc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1[S](O)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)N)S(=O)(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)N)S(=O)(=O)O

222415

數據於2024-07-10公開中

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