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Summary Geometry Related PDB entries

OAL

Summary

Name:	(1,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETIC ACID
Synonyms:	OXIDIZED ACETYL DITHRANOL
Formula:	C16 H10 O6
Formal charge:	0
Formula weight:	298.247 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid
OpenEye OEToolkits	1.5.0	2-(1,8-dihydroxy-9,10-dioxo-anthracen-2-yl)ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2c1cccc(O)c1C(=O)c3c2ccc(c3O)CC(=O)O
SMILES_CANONICAL	CACTVS	3.341	OC(=O)Cc1ccc2C(=O)c3cccc(O)c3C(=O)c2c1O
SMILES	CACTVS	3.341	OC(=O)Cc1ccc2C(=O)c3cccc(O)c3C(=O)c2c1O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc2c(c(c1)O)C(=O)c3c(ccc(c3O)CC(=O)O)C2=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(c(c1)O)C(=O)c3c(ccc(c3O)CC(=O)O)C2=O
InChI	InChI	1.03	InChI=1S/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)
InChIKey	InChI	1.03	IKFRFGXQHSBCQM-UHFFFAOYSA-N

219140

PDB entries from 2024-05-01

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