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Summary Geometry Related PDB entries

A1EBX

Summary

Name:	Iclepertin
Synonyms:	[5-methylsulfonyl-2-[(2R)-1,1,1-tris(fluoranyl)propan-2-yl]oxy-phenyl]-[(1R,5R)-1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
Formula:	C20 H18 F6 N2 O5 S
Formal charge:	0
Formula weight:	512.423 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[5-methylsulfonyl-2-[(2~{R})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-phenyl]-[(1~{R},5~{R})-1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H18F6N2O5S/c1-10(19(21,22)23)32-14-4-3-12(34(2,30)31)5-13(14)17(29)28-8-11-7-18(11,9-28)15-6-16(33-27-15)20(24,25)26/h3-6,10-11H,7-9H2,1-2H3/t10-,11+,18+/m1/s1
InChIKey	InChI	1.06	MYHDQTVHHMSLEF-DDBGAENHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Oc1ccc(cc1C(=O)N2C[C@@H]3C[C@@]3(C2)c4cc(on4)C(F)(F)F)[S](C)(=O)=O)C(F)(F)F
SMILES	CACTVS	3.385	C[CH](Oc1ccc(cc1C(=O)N2C[CH]3C[C]3(C2)c4cc(on4)C(F)(F)F)[S](C)(=O)=O)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](C(F)(F)F)Oc1ccc(cc1C(=O)N2C[C@@H]3C[C@@]3(C2)c4cc(on4)C(F)(F)F)S(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C(F)(F)F)Oc1ccc(cc1C(=O)N2CC3CC3(C2)c4cc(on4)C(F)(F)F)S(=O)(=O)C

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PDB entries from 2026-01-21

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