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Summary Geometry Related PDB entries

RG9

Summary

Name:	2-(3-chlorophenyl)-N-[7-(2-hydroxypropan-2-yl)isoquinolin-4-yl]acetamide
Formula:	C20 H19 Cl N2 O2
Formal charge:	0
Formula weight:	354.83 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(3-chlorophenyl)-N-[7-(2-hydroxypropan-2-yl)isoquinolin-4-yl]acetamide
OpenEye OEToolkits	2.0.7	2-(3-chlorophenyl)-~{N}-[7-(2-oxidanylpropan-2-yl)isoquinolin-4-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)CC(=O)Nc1cncc2cc(ccc21)C(C)(C)O
InChI	InChI	1.06	InChI=1S/C20H19ClN2O2/c1-20(2,25)15-6-7-17-14(10-15)11-22-12-18(17)23-19(24)9-13-4-3-5-16(21)8-13/h3-8,10-12,25H,9H2,1-2H3,(H,23,24)
InChIKey	InChI	1.06	OUTGZQNFEUVFAN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1
SMILES	CACTVS	3.385	CC(C)(O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)O

230083

PDB entries from 2025-01-15

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