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Summary Geometry Related PDB entries

JYJ

Summary

Name:	{4-[1-(3-chlorophenyl)cyclopropane-1-carbonyl]piperazin-1-yl}(thiophen-3-yl)methanone
Formula:	C19 H19 Cl N2 O2 S
Formal charge:	0
Formula weight:	374.884 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{4-[1-(3-chlorophenyl)cyclopropane-1-carbonyl]piperazin-1-yl}(thiophen-3-yl)methanone
OpenEye OEToolkits	2.0.6	[4-[1-(3-chlorophenyl)cyclopropyl]carbonylpiperazin-1-yl]-thiophen-3-yl-methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1C(C1)(C(N2CCN(CC2)C(=O)c3ccsc3)=O)c4cccc(c4)Cl
InChI	InChI	1.03	InChI=1S/C19H19ClN2O2S/c20-16-3-1-2-15(12-16)19(5-6-19)18(24)22-9-7-21(8-10-22)17(23)14-4-11-25-13-14/h1-4,11-13H,5-10H2
InChIKey	InChI	1.03	QLLWPYBYUHWDTN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cccc(c1)C2(CC2)C(=O)N3CCN(CC3)C(=O)c4cscc4
SMILES	CACTVS	3.385	Clc1cccc(c1)C2(CC2)C(=O)N3CCN(CC3)C(=O)c4cscc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)Cl)C2(CC2)C(=O)N3CCN(CC3)C(=O)c4ccsc4
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)Cl)C2(CC2)C(=O)N3CCN(CC3)C(=O)c4ccsc4

218500

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