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Summary Geometry Related PDB entries

8D5

Summary

Name:	[(3~{R})-3-oxidanylpyrrolidin-1-yl]-[4-[2-[3-(trifluoromethyloxy)phenyl]-1,3-oxazol-5-yl]phenyl]methanone
Formula:	C21 H17 F3 N2 O4
Formal charge:	0
Formula weight:	418.366 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[(3~{R})-3-oxidanylpyrrolidin-1-yl]-[4-[2-[3-(trifluoromethyloxy)phenyl]-1,3-oxazol-5-yl]phenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H17F3N2O4/c22-21(23,24)30-17-3-1-2-15(10-17)19-25-11-18(29-19)13-4-6-14(7-5-13)20(28)26-9-8-16(27)12-26/h1-7,10-11,16,27H,8-9,12H2/t16-/m1/s1
InChIKey	InChI	1.06	WOOSSZQGADQQEA-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1CCN(C1)C(=O)c2ccc(cc2)c3oc(nc3)c4cccc(OC(F)(F)F)c4
SMILES	CACTVS	3.385	O[CH]1CCN(C1)C(=O)c2ccc(cc2)c3oc(nc3)c4cccc(OC(F)(F)F)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)OC(F)(F)F)c2ncc(o2)c3ccc(cc3)C(=O)N4CC[C@H](C4)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)OC(F)(F)F)c2ncc(o2)c3ccc(cc3)C(=O)N4CCC(C4)O

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