Chemical Components in the PDB

pdbe.org/chem
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0FG : Summary

Code

0FG

One-letter code

X

Molecule name

D-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 D-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide
OpenEye OEToolkits 1.7.0 (2R)-2-azanyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenyl-propan-2-yl]-4-methyl-pentanamide

Formula

C22 H28 F N3 O2

Formal charge

0

Molecular weight

385.475 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)CNC(=O)C(NC(=O)C(N)CC(C)C)Cc2ccccc2
SMILES CACTVS 3.370 CC(C)C[CH](N)C(=O)N[CH](Cc1ccccc1)C(=O)NCc2ccc(F)cc2
SMILES OpenEye OEToolkits 1.7.0 CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NCc2ccc(cc2)F)N
Canonical SMILES CACTVS 3.370 CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc2ccc(F)cc2
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc2ccc(cc2)F)N

IUPAC InChI

InChI=1S/C22H28FN3O2/c1-15(2)12-19(24)21(27)26-20(13-16-6-4-3-5-7-16)22(28)25-14-17-8-10-18(23)11-9-17/h3-11,15,19-20H,12-14,24H2,1-2H3,(H,25,28)(H,26,27)/t19-,20+/m1/s1

IUPAC InChI key

BCQKEAUFNXECKN-UXHICEINSA-N

Has sub-components

FBA
0FG

wwPDB Information

Atom count

56 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-14

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned