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Summary Geometry Related PDB entries

ERD

Summary

Name:	(2S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE
Formula:	C15 H12 O6
Formal charge:	0
Formula weight:	288.252 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one
OpenEye OEToolkits	1.5.0	(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2c3c(OC(c1ccc(O)c(O)c1)C2)cc(O)cc3O
SMILES_CANONICAL	CACTVS	3.341	Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(O)c(O)c3
SMILES	CACTVS	3.341	Oc1cc(O)c2C(=O)C[CH](Oc2c1)c3ccc(O)c(O)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c(cc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O)O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1C2CC(=O)c3c(cc(cc3O2)O)O)O)O
InChI	InChI	1.03	InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1
InChIKey	InChI	1.03	SBHXYTNGIZCORC-ZDUSSCGKSA-N

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