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Summary Geometry Related PDB entries

FL9

Summary

Name:	3',5'-DIBROMO-2',4,4',6'-TETRAHYDROXY AURONE
Formula:	C15 H8 Br2 O6
Formal charge:	0
Formula weight:	444.028 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3(2H)-one
OpenEye OEToolkits	1.5.0	2-[(3,5-dibromo-2,4-dihydroxy-phenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1cc(c(O)c(Br)c1O)\C=C3/Oc2cc(O)cc(O)c2C3=O
SMILES_CANONICAL	CACTVS	3.341	Oc1cc(O)c2C(=O)\C(Oc2c1)=C\c3cc(Br)c(O)c(Br)c3O
SMILES	CACTVS	3.341	Oc1cc(O)c2C(=O)C(Oc2c1)=Cc3cc(Br)c(O)c(Br)c3O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1c(cc2c(c1O)C(=O)C(=Cc3cc(c(c(c3O)Br)O)Br)O2)O
SMILES	OpenEye OEToolkits	1.5.0	c1c(cc2c(c1O)C(=O)C(=Cc3cc(c(c(c3O)Br)O)Br)O2)O
InChI	InChI	1.03	InChI=1S/C15H8Br2O6/c16-7-1-5(13(20)12(17)14(7)21)2-10-15(22)11-8(19)3-6(18)4-9(11)23-10/h1-4,18-21H/b10-2-
InChIKey	InChI	1.03	BRPKBUNFOZFULQ-SGAXSIHGSA-N

218500

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