Chemical Components in the PDB

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30X : Summary

Code

30X

One-letter code

X

Molecule name

N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide
OpenEye OEToolkits 1.5.0 (2S)-2-[[4-cyano-3-(trifluoromethyl)phenyl]-(2,2,2-trifluoroethyl)amino]-N,N-dimethyl-propanamide

Formula

C15 H15 F6 N3 O

Formal charge

0

Molecular weight

367.29 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N(C)C)C(N(c1cc(c(C#N)cc1)C(F)(F)F)CC(F)(F)F)C
SMILES CACTVS 3.341 C[CH](N(CC(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(c(c1)C(F)(F)F)C#N
Canonical SMILES CACTVS 3.341 C[C@H](N(CC(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(=O)N(C)C)[N@@](CC(F)(F)F)c1ccc(c(c1)C(F)(F)F)C#N

IUPAC InChI

InChI=1S/C15H15F6N3O/c1-9(13(25)23(2)3)24(8-14(16,17)18)11-5-4-10(7-22)12(6-11)15(19,20)21/h4-6,9H,8H2,1-3H3/t9-/m0/s1

IUPAC InChI key

BEFAEFLFXOZVJY-VIFPVBQESA-N
30X

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned