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Summary Geometry Related PDB entries

B5R

Summary

Name:	(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
Formula:	C18 H13 Cl F4 N2 O3
Formal charge:	0
Formula weight:	416.754 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc2cc(OCC(O)(C(=O)Nc1cc(c(C#N)cc1)C(F)(F)F)C)ccc2Cl
SMILES_CANONICAL	CACTVS	3.341	C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
SMILES	CACTVS	3.341	C[C](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@](COc1ccc(c(c1)F)Cl)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
SMILES	OpenEye OEToolkits	1.5.0	CC(COc1ccc(c(c1)F)Cl)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
InChI	InChI	1.03	InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1
InChIKey	InChI	1.03	SSFVOEAXHZGTRJ-KRWDZBQOSA-N

222415

PDB entries from 2024-07-10

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