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Summary Geometry Related PDB entries

ZJW

Summary

Name:	N-[2-(3-ethyl-4H-1,2,4-triazol-4-yl)ethyl]-4-(5-methylthiophene-2-carbonyl)piperazine-1-carboxamide
Formula:	C17 H24 N6 O2 S
Formal charge:	0
Formula weight:	376.476 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[2-(3-ethyl-4H-1,2,4-triazol-4-yl)ethyl]-4-(5-methylthiophene-2-carbonyl)piperazine-1-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(5-methylthiophen-2-yl)carbonyl-piperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1ccc(s1)C(=O)N1CCN(CC1)C(=O)NCCn1cnnc1CC
InChI	InChI	1.06	InChI=1S/C17H24N6O2S/c1-3-15-20-19-12-23(15)7-6-18-17(25)22-10-8-21(9-11-22)16(24)14-5-4-13(2)26-14/h4-5,12H,3,6-11H2,1-2H3,(H,18,25)
InChIKey	InChI	1.06	NDWRURYPGARNEW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1nncn1CCNC(=O)N2CCN(CC2)C(=O)c3sc(C)cc3
SMILES	CACTVS	3.385	CCc1nncn1CCNC(=O)N2CCN(CC2)C(=O)c3sc(C)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1nncn1CCNC(=O)N2CCN(CC2)C(=O)c3ccc(s3)C
SMILES	OpenEye OEToolkits	2.0.7	CCc1nncn1CCNC(=O)N2CCN(CC2)C(=O)c3ccc(s3)C

222415

건을2024-07-10부터공개중

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