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Summary Geometry Related PDB entries

ZM6

Summary

Name:	N-(cyclopropylmethyl)-4-(3,4-dichlorobenzoyl)piperazine-1-carboxamide
Formula:	C16 H19 Cl2 N3 O2
Formal charge:	0
Formula weight:	356.247 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(cyclopropylmethyl)-4-(3,4-dichlorobenzoyl)piperazine-1-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)carbonyl-piperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCC1CC1)N1CCN(CC1)C(=O)c1ccc(Cl)c(Cl)c1
InChI	InChI	1.06	InChI=1S/C16H19Cl2N3O2/c17-13-4-3-12(9-14(13)18)15(22)20-5-7-21(8-6-20)16(23)19-10-11-1-2-11/h3-4,9,11H,1-2,5-8,10H2,(H,19,23)
InChIKey	InChI	1.06	DPRJGBYDJHMEPY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(cc1Cl)C(=O)N2CCN(CC2)C(=O)NCC3CC3
SMILES	CACTVS	3.385	Clc1ccc(cc1Cl)C(=O)N2CCN(CC2)C(=O)NCC3CC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C(=O)N2CCN(CC2)C(=O)NCC3CC3)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C(=O)N2CCN(CC2)C(=O)NCC3CC3)Cl)Cl

222415

数据于2024-07-10公开中

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