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Summary Geometry Related PDB entries

XKT

Summary

Name:	2-(3,4-dichlorophenyl)-1-{8-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl}ethan-1-one
Formula:	C24 H20 Cl2 F N O
Formal charge:	0
Formula weight:	428.326 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(3,4-dichlorophenyl)-1-{8-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl}ethan-1-one
OpenEye OEToolkits	2.0.7	2-(3,4-dichlorophenyl)-1-[8-[(4-fluorophenyl)methyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1Cl)CC(=O)N1Cc2c(cccc2Cc2ccc(F)cc2)CC1
InChI	InChI	1.06	InChI=1S/C24H20Cl2FNO/c25-22-9-6-17(13-23(22)26)14-24(29)28-11-10-18-2-1-3-19(21(18)15-28)12-16-4-7-20(27)8-5-16/h1-9,13H,10-12,14-15H2
InChIKey	InChI	1.06	QRXFORJVUBYXCE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(Cc2cccc3CCN(Cc23)C(=O)Cc4ccc(Cl)c(Cl)c4)cc1
SMILES	CACTVS	3.385	Fc1ccc(Cc2cccc3CCN(Cc23)C(=O)Cc4ccc(Cl)c(Cl)c4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)Cc3ccc(cc3)F)CN(CC2)C(=O)Cc4ccc(c(c4)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)Cc3ccc(cc3)F)CN(CC2)C(=O)Cc4ccc(c(c4)Cl)Cl

250835

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