Chemical Components in the PDB

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0Z2 : Summary

Code

0Z2

One-letter code

X

Molecule name

N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide

Synonyms

TFLA

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
OpenEye OEToolkits 1.5.0 (2S)-4-methyl-N-[(2S)-1-oxo-1-[[4-(trifluoromethyl)phenyl]amino]propan-2-yl]-2-(2,2,2-trifluoroethanoylamino)pentanamide

Formula

C18 H21 F6 N3 O3

Formal charge

0

Molecular weight

441.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)CC(C)C)C
SMILES CACTVS 3.341 CC(C)C[CH](NC(=O)C(F)(F)F)C(=O)N[CH](C)C(=O)Nc1ccc(cc1)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(C(=O)NC(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C(F)(F)F
Canonical SMILES CACTVS 3.341 CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](C)C(=O)Nc1ccc(cc1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C(F)(F)F

IUPAC InChI

InChI=1S/C18H21F6N3O3/c1-9(2)8-13(27-16(30)18(22,23)24)15(29)25-10(3)14(28)26-12-6-4-11(5-7-12)17(19,20)21/h4-7,9-10,13H,8H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t10-,13-/m0/s1

IUPAC InChI key

COFHEZKAONGFAP-GWCFXTLKSA-N

Has sub-components

TFA , LEU , ALA , ANI
0Z2

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-30

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned