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Summary Geometry Related PDB entries

F6Z

Summary

Name:	3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-5-CARBOXYLIC ACID
Formula:	C21 H12 O7
Formal charge:	0
Formula weight:	376.316 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
OpenEye OEToolkits	1.6.1	3',6'-dihydroxy-3-oxo-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1cc2c(cc1)C4(OC2=O)c5ccc(O)cc5Oc3cc(O)ccc34
SMILES_CANONICAL	CACTVS	3.352	OC(=O)c1ccc2c(c1)C(=O)O[C@@]23c4ccc(O)cc4Oc5cc(O)ccc35
SMILES	CACTVS	3.352	OC(=O)c1ccc2c(c1)C(=O)O[C]23c4ccc(O)cc4Oc5cc(O)ccc35
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	c1cc2c(cc1C(=O)O)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O
SMILES	OpenEye OEToolkits	1.6.1	c1cc2c(cc1C(=O)O)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O
InChI	InChI	1.03	InChI=1S/C21H12O7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21/h1-9,22-23H,(H,24,25)
InChIKey	InChI	1.03	NJYVEMPWNAYQQN-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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