Chemical Components in the PDB

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TF1 : Summary

Code

TF1

One-letter code

X

Molecule name

4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-({(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-yl}carbonyl)benzonitrile
OpenEye OEToolkits 1.5.0 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-propanoyl]piperazin-1-yl]carbonylbenzonitrile

Formula

C18 H20 F3 N3 O3

Formal charge

0

Molecular weight

383.365 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ccc(C#N)cc1)N2CC(N(C(=O)C(O)(C)C(F)(F)F)CC2C)C
SMILES CACTVS 3.341 C[CH]1CN([CH](C)CN1C(=O)c2ccc(cc2)C#N)C(=O)[C](C)(O)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 CC1CN(C(CN1C(=O)C(C)(C(F)(F)F)O)C)C(=O)c2ccc(cc2)C#N
Canonical SMILES CACTVS 3.341 C[C@@H]1CN([C@@H](C)CN1C(=O)c2ccc(cc2)C#N)C(=O)[C@@](C)(O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1CN([C@@H](CN1C(=O)[C@](C)(C(F)(F)F)O)C)C(=O)c2ccc(cc2)C#N

IUPAC InChI

InChI=1S/C18H20F3N3O3/c1-11-10-24(16(26)17(3,27)18(19,20)21)12(2)9-23(11)15(25)14-6-4-13(8-22)5-7-14/h4-7,11-12,27H,9-10H2,1-3H3/t11-,12+,17-/m1/s1

IUPAC InChI key

IWFSHKKFDSWNLZ-BWACUDIHSA-N
TF1

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-06-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned