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Summary Geometry Related PDB entries

6RI

Summary

Name:	N-(4-fluorophenyl)-3-{4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}oxetane-3-carboxamide
Formula:	C23 H18 F4 N2 O3
Formal charge:	0
Formula weight:	446.394 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-fluorophenyl)-3-{4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}oxetane-3-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-(4-fluorophenyl)-3-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl]oxetane-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccc(F)cc1)C1(COC1)c1ccc(cc1)c1cnc(cc1CO)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C23H18F4N2O3/c24-17-5-7-18(8-6-17)29-21(31)22(12-32-13-22)16-3-1-14(2-4-16)19-10-28-20(23(25,26)27)9-15(19)11-30/h1-10,30H,11-13H2,(H,29,31)
InChIKey	InChI	1.03	KTZHBUHZJXHRMG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1cc(ncc1c2ccc(cc2)C3(COC3)C(=O)Nc4ccc(F)cc4)C(F)(F)F
SMILES	CACTVS	3.385	OCc1cc(ncc1c2ccc(cc2)C3(COC3)C(=O)Nc4ccc(F)cc4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2cnc(cc2CO)C(F)(F)F)C3(COC3)C(=O)Nc4ccc(cc4)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2cnc(cc2CO)C(F)(F)F)C3(COC3)C(=O)Nc4ccc(cc4)F

250835

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