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Summary Geometry Related PDB entries

A1ARW

Summary

Name:	N-[(1M)-3'-chloro[1,1'-biphenyl]-3-yl]-N-(5-chloropyridin-3-yl)-3-sulfanylpropanamide
Formula:	C20 H16 Cl2 N2 O S
Formal charge:	0
Formula weight:	403.325 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1M)-3'-chloro[1,1'-biphenyl]-3-yl]-N-(5-chloropyridin-3-yl)-3-sulfanylpropanamide
OpenEye OEToolkits	2.0.7	~{N}-(5-chloranylpyridin-3-yl)-~{N}-[3-(3-chlorophenyl)phenyl]-3-sulfanyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cnc1)N(C(=O)CCS)c1cc(ccc1)c1cccc(Cl)c1
InChI	InChI	1.06	InChI=1S/C20H16Cl2N2OS/c21-16-5-1-3-14(9-16)15-4-2-6-18(10-15)24(20(25)7-8-26)19-11-17(22)12-23-13-19/h1-6,9-13,26H,7-8H2
InChIKey	InChI	1.06	UHCXVNHZHXURNS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	SCCC(=O)N(c1cccc(c1)c2cccc(Cl)c2)c3cncc(Cl)c3
SMILES	CACTVS	3.385	SCCC(=O)N(c1cccc(c1)c2cccc(Cl)c2)c3cncc(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)N(c2cc(cnc2)Cl)C(=O)CCS)c3cccc(c3)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)N(c2cc(cnc2)Cl)C(=O)CCS)c3cccc(c3)Cl

249697

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