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Summary Geometry Related PDB entries

RLL

Summary

Name:	(2S)-3-[(4-cyanonaphthalen-1-yl)oxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
Formula:	C23 H16 F3 N3 O3
Formal charge:	0
Formula weight:	439.387 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-3-[(4-cyanonaphthalen-1-yl)oxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
OpenEye OEToolkits	1.7.2	(2S)-3-(4-cyanonaphthalen-1-yl)oxy-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)(C)COc3ccc(C#N)c2ccccc23
SMILES_CANONICAL	CACTVS	3.370	C[C@](O)(COc1ccc(C#N)c2ccccc12)C(=O)Nc3ccc(C#N)c(c3)C(F)(F)F
SMILES	CACTVS	3.370	C[C](O)(COc1ccc(C#N)c2ccccc12)C(=O)Nc3ccc(C#N)c(c3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	C[C@](COc1ccc(c2c1cccc2)C#N)(C(=O)Nc3ccc(c(c3)C(F)(F)F)C#N)O
SMILES	OpenEye OEToolkits	1.7.2	CC(COc1ccc(c2c1cccc2)C#N)(C(=O)Nc3ccc(c(c3)C(F)(F)F)C#N)O
InChI	InChI	1.03	InChI=1S/C23H16F3N3O3/c1-22(31,13-32-20-9-7-14(11-27)17-4-2-3-5-18(17)20)21(30)29-16-8-6-15(12-28)19(10-16)23(24,25)26/h2-10,31H,13H2,1H3,(H,29,30)/t22-/m0/s1
InChIKey	InChI	1.03	BCJNRNBOQWJRIM-QFIPXVFZSA-N

223790

数据于2024-08-14公开中

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