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Summary Geometry Related PDB entries

A1A21

Summary

Name:	(5-bromopyridin-3-yl){4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methanone
Formula:	C23 H21 Br Cl N3 O
Formal charge:	0
Formula weight:	470.789 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(5-bromopyridin-3-yl){4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methanone
OpenEye OEToolkits	2.0.7	(5-bromanylpyridin-3-yl)-[4-[(~{R})-(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Brc1cc(cnc1)C(=O)N1CCN(CC1)C(c1ccc(Cl)cc1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C23H21BrClN3O/c24-20-14-19(15-26-16-20)23(29)28-12-10-27(11-13-28)22(17-4-2-1-3-5-17)18-6-8-21(25)9-7-18/h1-9,14-16,22H,10-13H2/t22-/m1/s1
InChIKey	InChI	1.06	HUHIPWIDNVSBFL-JOCHJYFZSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(cc1)[C@H](N2CCN(CC2)C(=O)c3cncc(Br)c3)c4ccccc4
SMILES	CACTVS	3.385	Clc1ccc(cc1)[CH](N2CCN(CC2)C(=O)c3cncc(Br)c3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@H](c2ccc(cc2)Cl)N3CCN(CC3)C(=O)c4cc(cnc4)Br
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)C(=O)c4cc(cnc4)Br

251801

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