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Summary Geometry Related PDB entries

85B

Summary

Name:	2-[2,6-dimethyl-4-[[5-oxidanylidene-4-[4-(trifluoromethyloxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methyl-propanoic acid
Formula:	C22 H22 F3 N3 O5
Formal charge:	0
Formula weight:	465.422 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[2,6-dimethyl-4-[[5-oxidanylidene-4-[4-(trifluoromethyloxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H22F3N3O5/c1-13-9-15(10-14(2)18(13)33-21(3,4)19(29)30)11-28-20(31)27(12-26-28)16-5-7-17(8-6-16)32-22(23,24)25/h5-10,12H,11H2,1-4H3,(H,29,30)
InChIKey	InChI	1.03	IUEFKAHLCBNPMM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(CN2N=CN(C2=O)c3ccc(OC(F)(F)F)cc3)cc(C)c1OC(C)(C)C(O)=O
SMILES	CACTVS	3.385	Cc1cc(CN2N=CN(C2=O)c3ccc(OC(F)(F)F)cc3)cc(C)c1OC(C)(C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1OC(C)(C)C(=O)O)C)CN2C(=O)N(C=N2)c3ccc(cc3)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1OC(C)(C)C(=O)O)C)CN2C(=O)N(C=N2)c3ccc(cc3)OC(F)(F)F

222415

数据于2024-07-10公开中

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