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Summary Geometry Related PDB entries

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Summary

Name:	2-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl]phenyl acetate
Synonyms:	2-(N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl)phenyl acetate
Formula:	C22 H15 N O8 S
Formal charge:	0
Formula weight:	453.421 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl]phenyl acetate
OpenEye OEToolkits	2.0.6	[2-[[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfamoyl]phenyl] ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccc2c(c1)C(c3c(C2=O)cc(c(c3O)O)NS(=O)(c4c(cccc4)OC(=O)C)=O)=O
InChI	InChI	1.03	InChI=1S/C22H15NO8S/c1-11(24)31-16-8-4-5-9-17(16)32(29,30)23-15-10-14-18(22(28)21(15)27)20(26)13-7-3-2-6-12(13)19(14)25/h2-10,23,27-28H,1H3
InChIKey	InChI	1.03	NEUJCAPQABFKCJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)Oc1ccccc1[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
SMILES	CACTVS	3.385	CC(=O)Oc1ccccc1[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(=O)Oc1ccccc1S(=O)(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=O
SMILES	OpenEye OEToolkits	2.0.6	CC(=O)Oc1ccccc1S(=O)(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=O

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