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Summary Geometry Related PDB entries

OZI

Summary

Name:	(2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide
Formula:	C18 H18 Cl3 N3 O2 S
Formal charge:	0
Formula weight:	446.778 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	3.1.0.0	(2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H18Cl3N3O2S/c19-9-17(25)23-5-6-24(12-3-4-14(20)15(21)8-12)16(11-23)18(26)22-10-13-2-1-7-27-13/h1-4,7-8,16H,5-6,9-11H2,(H,22,26)/t16-/m0/s1
InChIKey	InChI	1.06	DBKURSLDNAKNLU-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	ClCC(=O)N1CCN([C@@H](C1)C(=O)NCc2sccc2)c3ccc(Cl)c(Cl)c3
SMILES	CACTVS	3.385	ClCC(=O)N1CCN([CH](C1)C(=O)NCc2sccc2)c3ccc(Cl)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(sc1)CNC(=O)[C@@H]2CN(CCN2c3ccc(c(c3)Cl)Cl)C(=O)CCl
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(sc1)CNC(=O)C2CN(CCN2c3ccc(c(c3)Cl)Cl)C(=O)CCl

218853

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