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Summary Geometry Related PDB entries

VTR

Summary

Name:	2-[2,6-bis(bromanyl)-3,4,5-tris(oxidanyl)phenyl]carbonyl-~{N}-(2-pyrrolidin-1-ylethyl)-1-benzofuran-5-carboxamide
Formula:	C22 H20 Br2 N2 O6
Formal charge:	0
Formula weight:	568.212 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[2,6-bis(bromanyl)-3,4,5-tris(oxidanyl)phenyl]carbonyl-~{N}-(2-pyrrolidin-1-ylethyl)-1-benzofuran-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H20Br2N2O6/c23-16-15(17(24)20(29)21(30)19(16)28)18(27)14-10-12-9-11(3-4-13(12)32-14)22(31)25-5-8-26-6-1-2-7-26/h3-4,9-10,28-30H,1-2,5-8H2,(H,25,31)
InChIKey	InChI	1.06	IZFDDCJWJDARBQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1c(O)c(Br)c(c(Br)c1O)C(=O)c2oc3ccc(cc3c2)C(=O)NCCN4CCCC4
SMILES	CACTVS	3.385	Oc1c(O)c(Br)c(c(Br)c1O)C(=O)c2oc3ccc(cc3c2)C(=O)NCCN4CCCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)NCCN3CCCC3)cc(o2)C(=O)c4c(c(c(c(c4Br)O)O)O)Br
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)NCCN3CCCC3)cc(o2)C(=O)c4c(c(c(c(c4Br)O)O)O)Br

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