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Summary Geometry Related PDB entries

A1EUH

Summary

Name:	5-bromanyl-~{N}-[(1~{R})-1-[(4-chlorophenyl)amino]-2,2,3,3,3-pentakis(fluoranyl)propyl]pyridine-2-carboxamide
Formula:	C15 H10 Br Cl F5 N3 O
Formal charge:	0
Formula weight:	458.608 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-bromanyl-~{N}-[(1~{R})-1-[(4-chlorophenyl)amino]-2,2,3,3,3-pentakis(fluoranyl)propyl]pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H10BrClF5N3O/c16-8-1-6-11(23-7-8)12(26)25-13(14(18,19)15(20,21)22)24-10-4-2-9(17)3-5-10/h1-7,13,24H,(H,25,26)/t13-/m1/s1
InChIKey	InChI	1.06	VAFCVALATAUTNV-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)C(F)(F)[C@@H](NC(=O)c1ccc(Br)cn1)Nc2ccc(Cl)cc2
SMILES	CACTVS	3.385	FC(F)(F)C(F)(F)[CH](NC(=O)c1ccc(Br)cn1)Nc2ccc(Cl)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1N[C@@H](C(C(F)(F)F)(F)F)NC(=O)c2ccc(cn2)Br)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC(C(C(F)(F)F)(F)F)NC(=O)c2ccc(cn2)Br)Cl

254587

PDB entries from 2026-06-03

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