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Summary Geometry Related PDB entries

A1L1N

Summary

Name:	(2~{R})-2-fluoranyl-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]propan-1-one
Formula:	C19 H17 F4 N O
Formal charge:	0
Formula weight:	351.338 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H17F4NO/c1-12(20)18(25)24-9-8-14-2-3-15(10-16(14)11-24)13-4-6-17(7-5-13)19(21,22)23/h2-7,10,12H,8-9,11H2,1H3/t12-/m1/s1
InChIKey	InChI	1.06	SBGBAMLYHBLWPL-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](F)C(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F
SMILES	CACTVS	3.385	C[CH](F)C(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](C(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F)F

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