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Summary Geometry PCM/PTM Related PDB entries

A1H5I

Summary

Name:	1-[7-[3-fluoranyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1~{H}-isoquinolin-2-yl]propan-1-one
Formula:	C19 H17 F4 N O2
Formal charge:	0
Formula weight:	367.337 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[7-[3-fluoranyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1~{H}-isoquinolin-2-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H17F4NO2/c1-2-18(25)24-8-7-12-3-4-14(9-13(12)11-24)26-15-5-6-16(17(20)10-15)19(21,22)23/h3-6,9-10H,2,7-8,11H2,1H3
InChIKey	InChI	1.06	DTKJDFBXPMKXOJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCc2ccc(Oc3ccc(c(F)c3)C(F)(F)F)cc2C1
SMILES	CACTVS	3.385	CCC(=O)N1CCc2ccc(Oc3ccc(c(F)c3)C(F)(F)F)cc2C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCc2ccc(cc2C1)Oc3ccc(c(c3)F)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCc2ccc(cc2C1)Oc3ccc(c(c3)F)C(F)(F)F

251801

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