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Summary Geometry Related PDB entries

LQL

Summary

Name:	(2~{S})-1-(3,4-dichlorophenyl)-4-pyridin-3-ylcarbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide
Formula:	C22 H20 Cl2 N4 O2 S
Formal charge:	0
Formula weight:	475.391 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{S})-1-(3,4-dichlorophenyl)-4-pyridin-3-ylcarbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H20Cl2N4O2S/c23-18-6-5-16(11-19(18)24)28-9-8-27(22(30)15-3-1-7-25-12-15)14-20(28)21(29)26-13-17-4-2-10-31-17/h1-7,10-12,20H,8-9,13-14H2,(H,26,29)/t20-/m0/s1
InChIKey	InChI	1.06	XEFYJHCPILXFKJ-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(cc1Cl)N2CCN(C[C@H]2C(=O)NCc3sccc3)C(=O)c4cccnc4
SMILES	CACTVS	3.385	Clc1ccc(cc1Cl)N2CCN(C[CH]2C(=O)NCc3sccc3)C(=O)c4cccnc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cnc1)C(=O)N2CCN([C@@H](C2)C(=O)NCc3cccs3)c4ccc(c(c4)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cnc1)C(=O)N2CCN(C(C2)C(=O)NCc3cccs3)c4ccc(c(c4)Cl)Cl

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