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Summary Geometry Related PDB entries

20H

Summary

Name:	1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide
Formula:	C16 H20 Cl2 N2 O3 S
Formal charge:	0
Formula weight:	391.313 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide
OpenEye OEToolkits	1.7.6	1-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCC(C(=O)NCCS)CC1)COc2ccc(Cl)cc2Cl
InChI	InChI	1.03	InChI=1S/C16H20Cl2N2O3S/c17-12-1-2-14(13(18)9-12)23-10-15(21)20-6-3-11(4-7-20)16(22)19-5-8-24/h1-2,9,11,24H,3-8,10H2,(H,19,22)
InChIKey	InChI	1.03	GMAWQTHVIIUMFA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	SCCNC(=O)C1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
SMILES	CACTVS	3.385	SCCNC(=O)C1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)C(=O)NCCS
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)C(=O)NCCS

225158

PDB entries from 2024-09-18

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