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Summary Geometry Related PDB entries

FHM

Summary

Name:	S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
Formula:	C17 H14 F4 N2 O5
Formal charge:	0
Formula weight:	402.297 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
OpenEye OEToolkits	1.5.0	(2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1cc(ccc1[N+]([O-])=O)NC(=O)C(O)(COc2ccc(F)cc2)C
SMILES_CANONICAL	CACTVS	3.341	C[C@](O)(COc1ccc(F)cc1)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O
SMILES	CACTVS	3.341	C[C](O)(COc1ccc(F)cc1)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@](COc1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O
SMILES	OpenEye OEToolkits	1.5.0	CC(COc1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O
InChI	InChI	1.03	InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
InChIKey	InChI	1.03	KJMFOTCDISOHDX-INIZCTEOSA-N

226707

數據於2024-10-30公開中

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