Chemical Components in the PDB

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0Z1 : Summary

Code

0Z1

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C22 H32 F3 N4 O3

Formal charge

1

Molecular weight

457.51 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1ccc(cc1)C(C)C)C2N(C(=O)C(NC(=O)C(F)(F)F)CCCC[NH3+])CCC2
SMILES CACTVS 3.341 CC(C)c1ccc(NC(=O)[CH]2CCCN2C(=O)[CH](CCCC[NH3+])NC(=O)C(F)(F)F)cc1
SMILES OpenEye OEToolkits 1.5.0 CC(C)c1ccc(cc1)NC(=O)C2CCCN2C(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F
Canonical SMILES CACTVS 3.341 CC(C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)c1ccc(cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F

IUPAC InChI

InChI=1S/C22H31F3N4O3/c1-14(2)15-8-10-16(11-9-15)27-19(30)18-7-5-13-29(18)20(31)17(6-3-4-12-26)28-21(32)22(23,24)25/h8-11,14,17-18H,3-7,12-13,26H2,1-2H3,(H,27,30)(H,28,32)/p+1/t17-,18-/m0/s1

IUPAC InChI key

BEGRGCCTDSKILY-ROUUACIJSA-O
0Z1

wwPDB Information

Atom count

64 (32 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