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Summary Geometry Related PDB entries

QH6

Summary

Name:	2-(3-chloro-4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide
Formula:	C17 H12 Cl F N2 O
Formal charge:	0
Formula weight:	314.741 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(3-chloro-4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits	2.0.7	2-(3-chloranyl-4-fluoranyl-phenyl)-~{N}-isoquinolin-4-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1Cl)CC(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C17H12ClFN2O/c18-14-7-11(5-6-15(14)19)8-17(22)21-16-10-20-9-12-3-1-2-4-13(12)16/h1-7,9-10H,8H2,(H,21,22)
InChIKey	InChI	1.06	FVAXWBDMZWOKGB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl
SMILES	CACTVS	3.385	Fc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)Cc3ccc(c(c3)Cl)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)Cc3ccc(c(c3)Cl)F

227111

건을2024-11-06부터공개중

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