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Summary Geometry Related PDB entries

RLJ

Summary

Name:	(2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
Formula:	C19 H14 F3 N3 O3
Formal charge:	0
Formula weight:	389.328 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
OpenEye OEToolkits	1.7.2	(2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxidanyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(ccc1C#N)NC(=O)C(O)(COc2ccc(C#N)cc2)C
SMILES_CANONICAL	CACTVS	3.370	C[C@](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
SMILES	CACTVS	3.370	C[C](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	C[C@](COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
SMILES	OpenEye OEToolkits	1.7.2	CC(COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
InChI	InChI	1.03	InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1
InChIKey	InChI	1.03	JNGVJMBLXIUVRD-SFHVURJKSA-N

218500

PDB entries from 2024-04-17

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