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Summary Geometry Related PDB entries

ZLL

Summary

Name:	4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
Formula:	C19 H20 Br F2 N3 O
Formal charge:	0
Formula weight:	424.282 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[[3,5-bis(fluoranyl)phenyl]methyl]-~{N}-[(4-bromophenyl)methyl]piperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H20BrF2N3O/c20-16-3-1-14(2-4-16)12-23-19(26)25-7-5-24(6-8-25)13-15-9-17(21)11-18(22)10-15/h1-4,9-11H,5-8,12-13H2,(H,23,26)
InChIKey	InChI	1.06	HRSJZGGIFGZVFD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc(F)cc(CN2CCN(CC2)C(=O)NCc3ccc(Br)cc3)c1
SMILES	CACTVS	3.385	Fc1cc(F)cc(CN2CCN(CC2)C(=O)NCc3ccc(Br)cc3)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CNC(=O)N2CCN(CC2)Cc3cc(cc(c3)F)F)Br
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CNC(=O)N2CCN(CC2)Cc3cc(cc(c3)F)F)Br

222415

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