Chemical Components in the PDB

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0Z4 : Summary

Code

0Z4

One-letter code

X

Molecule name

6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-leucinamide

Systematic names

ProgramVersionName
ACDLabs 10.04 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-leucinamide
OpenEye OEToolkits 1.5.0 [(5S)-6-[[(2S)-4-methyl-1-oxo-1-[(4-propan-2-ylphenyl)amino]pentan-2-yl]amino]-6-oxo-5-(2,2,2-trifluoroethanoylamino)hexyl]azanium

Formula

C23 H36 F3 N4 O3

Formal charge

1

Molecular weight

473.552 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1ccc(cc1)C(C)C)C(NC(=O)C(NC(=O)C(F)(F)F)CCCC[NH3+])CC(C)C
SMILES CACTVS 3.341 CC(C)C[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(cc1)C(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(C(=O)Nc1ccc(cc1)C(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F
Canonical SMILES CACTVS 3.341 CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(cc1)C(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@@H](C(=O)Nc1ccc(cc1)C(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F

IUPAC InChI

InChI=1S/C23H35F3N4O3/c1-14(2)13-19(21(32)28-17-10-8-16(9-11-17)15(3)4)29-20(31)18(7-5-6-12-27)30-22(33)23(24,25)26/h8-11,14-15,18-19H,5-7,12-13,27H2,1-4H3,(H,28,32)(H,29,31)(H,30,33)/p+1/t18-,19-/m0/s1

IUPAC InChI key

OSCPPTDAQZTYFO-OALUTQOASA-O

Has sub-components

TFA , LYS , LEU , ISO
0Z4

wwPDB Information

Atom count

69 (33 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