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Summary Geometry Related PDB entries

QDU

Summary

Name:	2-(2,5-difluorophenyl)-N-(isoquinolin-4-yl)acetamide
Formula:	C17 H12 F2 N2 O
Formal charge:	0
Formula weight:	298.287 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(2,5-difluorophenyl)-N-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits	2.0.7	2-[2,5-bis(fluoranyl)phenyl]-~{N}-isoquinolin-4-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc(CC(=O)Nc2cncc3ccccc32)c(F)cc1
InChI	InChI	1.06	InChI=1S/C17H12F2N2O/c18-13-5-6-15(19)12(7-13)8-17(22)21-16-10-20-9-11-3-1-2-4-14(11)16/h1-7,9-10H,8H2,(H,21,22)
InChIKey	InChI	1.06	HVJFVWJFZCGHBH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(F)c(CC(=O)Nc2cncc3ccccc23)c1
SMILES	CACTVS	3.385	Fc1ccc(F)c(CC(=O)Nc2cncc3ccccc23)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)Cc3cc(ccc3F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)Cc3cc(ccc3F)F

227111

数据于2024-11-06公开中

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