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Summary Geometry Related PDB entries

Y4C

Summary

Name:	N~1~-(4-butylphenyl)-N~2~-{2-[4-(4-methylbenzene-1-sulfonyl)piperazin-1-yl]ethyl}ethanediamide
Formula:	C25 H34 N4 O4 S
Formal charge:	0
Formula weight:	486.627 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~1~-(4-butylphenyl)-N~2~-{2-[4-(4-methylbenzene-1-sulfonyl)piperazin-1-yl]ethyl}ethanediamide
OpenEye OEToolkits	2.0.7	~{N}'-(4-butylphenyl)-~{N}-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]ethanediamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1ccc(C)cc1)N1CCN(CCNC(=O)C(=O)Nc2ccc(CCCC)cc2)CC1
InChI	InChI	1.06	InChI=1S/C25H34N4O4S/c1-3-4-5-21-8-10-22(11-9-21)27-25(31)24(30)26-14-15-28-16-18-29(19-17-28)34(32,33)23-12-6-20(2)7-13-23/h6-13H,3-5,14-19H2,1-2H3,(H,26,30)(H,27,31)
InChIKey	InChI	1.06	VCWKUFHIPVADCP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCc1ccc(NC(=O)C(=O)NCCN2CCN(CC2)[S](=O)(=O)c3ccc(C)cc3)cc1
SMILES	CACTVS	3.385	CCCCc1ccc(NC(=O)C(=O)NCCN2CCN(CC2)[S](=O)(=O)c3ccc(C)cc3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCc1ccc(cc1)NC(=O)C(=O)NCCN2CCN(CC2)S(=O)(=O)c3ccc(cc3)C
SMILES	OpenEye OEToolkits	2.0.7	CCCCc1ccc(cc1)NC(=O)C(=O)NCCN2CCN(CC2)S(=O)(=O)c3ccc(cc3)C

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