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Summary Geometry Related PDB entries

CVP

Summary

Name:	4-[(piperazin-1-yl)methyl]-N-{[4-({[(pyridin-3-yl)methyl]carbamoyl}amino)phenyl]methyl}benzamide
Formula:	C26 H30 N6 O2
Formal charge:	0
Formula weight:	458.555 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(piperazin-1-yl)methyl]-N-{[4-({[(pyridin-3-yl)methyl]carbamoyl}amino)phenyl]methyl}benzamide
OpenEye OEToolkits	2.0.6	4-(piperazin-1-ylmethyl)-~{N}-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(cc1)CNC(c3ccc(CN2CCNCC2)cc3)=O)NC(=O)NCc4cnccc4
InChI	InChI	1.03	InChI=1S/C26H30N6O2/c33-25(23-7-3-21(4-8-23)19-32-14-12-27-13-15-32)29-17-20-5-9-24(10-6-20)31-26(34)30-18-22-2-1-11-28-16-22/h1-11,16,27H,12-15,17-19H2,(H,29,33)(H2,30,31,34)
InChIKey	InChI	1.03	UPQVXXVUUYBILK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NCc1cccnc1)Nc2ccc(CNC(=O)c3ccc(CN4CCNCC4)cc3)cc2
SMILES	CACTVS	3.385	O=C(NCc1cccnc1)Nc2ccc(CNC(=O)c3ccc(CN4CCNCC4)cc3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(cnc1)CNC(=O)Nc2ccc(cc2)CNC(=O)c3ccc(cc3)CN4CCNCC4
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cnc1)CNC(=O)Nc2ccc(cc2)CNC(=O)c3ccc(cc3)CN4CCNCC4

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