Chemical Components in the PDB

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RLJ : Summary

Code

RLJ

One-letter code

X

Molecule name

(2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

Systematic names

ProgramVersionName
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

Formula

C19 H14 F3 N3 O3

Formal charge

0

Molecular weight

389.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cc(ccc1C#N)NC(=O)C(O)(COc2ccc(C#N)cc2)C
SMILES CACTVS 3.370 C[C](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.2 CC(COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
Canonical SMILES CACTVS 3.370 C[C@](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.2 C[C@](COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O

IUPAC InChI

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

IUPAC InChI key

JNGVJMBLXIUVRD-SFHVURJKSA-N
RLJ

wwPDB Information

Atom count

42 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned