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Summary Geometry Related PDB entries

3G5

Summary

Name:	4-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic acid
Formula:	C16 H8 Br2 O5
Formal charge:	0
Formula weight:	440.04 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic acid
OpenEye OEToolkits	1.9.2	4-[6,8-bis(bromanyl)-3-oxidanyl-4-oxidanylidene-chromen-2-yl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c3ccc(C=2Oc1c(Br)cc(Br)cc1C(=O)C=2O)cc3
InChI	InChI	1.03	InChI=1S/C16H8Br2O5/c17-9-5-10-12(19)13(20)14(23-15(10)11(18)6-9)7-1-3-8(4-2-7)16(21)22/h1-6,20H,(H,21,22)
InChIKey	InChI	1.03	GDOSILZXICLCEI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(cc1)C2=C(O)C(=O)c3cc(Br)cc(Br)c3O2
SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)C2=C(O)C(=O)c3cc(Br)cc(Br)c3O2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1C2=C(C(=O)c3cc(cc(c3O2)Br)Br)O)C(=O)O
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C2=C(C(=O)c3cc(cc(c3O2)Br)Br)O)C(=O)O

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