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Summary Geometry Related PDB entries

6B5

Summary

Name:	2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-1-chromen-4-one
Synonyms:	7,8-DIMETHYLALLOXAZINE 6,7-DIMETHYLALLOXAZINE
Formula:	C16 H12 O6
Formal charge:	0
Formula weight:	300.263 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one
OpenEye OEToolkits	2.0.4	2-[3,4-bis(oxidanyl)phenyl]-7-methoxy-5-oxidanyl-chromen-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3cc(C=1Oc2c(C(=O)C=1)c(cc(c2)OC)O)cc(c3O)O
InChI	InChI	1.03	InChI=1S/C16H12O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-7,17-19H,1H3
InChIKey	InChI	1.03	RRRSSAVLTCVNIQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3
SMILES	CACTVS	3.385	COc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	COc1cc(c2c(c1)OC(=CC2=O)c3ccc(c(c3)O)O)O
SMILES	OpenEye OEToolkits	2.0.4	COc1cc(c2c(c1)OC(=CC2=O)c3ccc(c(c3)O)O)O

223790

건을2024-08-14부터공개중

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