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Summary Geometry Related PDB entries

L49

Summary

Name:	(1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate
Formula:	C19 H14 F4 N2 O2
Formal charge:	0
Formula weight:	378.32 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate
OpenEye OEToolkits	2.0.7	[(1~{S})-1-(4-fluorophenyl)-2-imidazol-1-yl-ethyl] 3-(trifluoromethyl)benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cccc(c1)C(=O)OC(Cn1ccnc1)c1ccc(F)cc1
InChI	InChI	1.03	InChI=1S/C19H14F4N2O2/c20-16-6-4-13(5-7-16)17(11-25-9-8-24-12-25)27-18(26)14-2-1-3-15(10-14)19(21,22)23/h1-10,12,17H,11H2/t17-/m1/s1
InChIKey	InChI	1.03	FQDXUJLXGMFAIY-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1)[C@@H](Cn2ccnc2)OC(=O)c3cccc(c3)C(F)(F)F
SMILES	CACTVS	3.385	Fc1ccc(cc1)[CH](Cn2ccnc2)OC(=O)c3cccc(c3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(F)(F)F)C(=O)O[C@H](Cn2ccnc2)c3ccc(cc3)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(F)(F)F)C(=O)OC(Cn2ccnc2)c3ccc(cc3)F

222415

건을2024-07-10부터공개중

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