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Summary Geometry Related PDB entries

P6I

Summary

Name:	N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-[4-(methylsulfanyl)phenyl]acetamide
Formula:	C23 H19 Cl N2 O S2
Formal charge:	0
Formula weight:	438.993 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-[4-(methylsulfanyl)phenyl]acetamide
OpenEye OEToolkits	2.0.7	~{N}-[(4-chloranylthiophen-2-yl)methyl]-2-isoquinolin-4-yl-~{N}-(4-methylsulfanylphenyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(CN(C(=O)Cc2cncc3ccccc32)c2ccc(SC)cc2)sc1
InChI	InChI	1.03	InChI=1S/C23H19ClN2OS2/c1-28-20-8-6-19(7-9-20)26(14-21-11-18(24)15-29-21)23(27)10-17-13-25-12-16-4-2-3-5-22(16)17/h2-9,11-13,15H,10,14H2,1H3
InChIKey	InChI	1.03	CEQRNFLEHMXIOS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1ccc(cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4ccccc34
SMILES	CACTVS	3.385	CSc1ccc(cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CSc1ccc(cc1)N(Cc2cc(cs2)Cl)C(=O)Cc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	CSc1ccc(cc1)N(Cc2cc(cs2)Cl)C(=O)Cc3cncc4c3cccc4

248335

PDB entries from 2026-01-28

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