Chemical Components in the PDB

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0I5 : Summary

Code

0I5

One-letter code

X

Molecule name

N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide

Synonyms

Morpholino-Leu-homoPhe-FMK

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide
OpenEye OEToolkits 1.7.0 N-[(2S)-1-[[(3S)-1-fluoro-2-oxo-5-phenyl-pentan-3-yl]amino]-4-methyl-1-oxo-pentan-2-yl]morpholine-4-carboxamide

Formula

C22 H32 F N3 O4

Formal charge

0

Molecular weight

421.506 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)NC(C(=O)CF)CCc1ccccc1)CC(C)C)N2CCOCC2
SMILES CACTVS 3.370 CC(C)C[CH](NC(=O)N1CCOCC1)C(=O)N[CH](CCc2ccccc2)C(=O)CF
SMILES OpenEye OEToolkits 1.7.0 CC(C)CC(C(=O)NC(CCc1ccccc1)C(=O)CF)NC(=O)N2CCOCC2
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)C(=O)CF
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)C[C@@H](C(=O)N[C@@H](CCc1ccccc1)C(=O)CF)NC(=O)N2CCOCC2

IUPAC InChI

InChI=1S/C22H32FN3O4/c1-16(2)14-19(25-22(29)26-10-12-30-13-11-26)21(28)24-18(20(27)15-23)9-8-17-6-4-3-5-7-17/h3-7,16,18-19H,8-15H2,1-2H3,(H,24,28)(H,25,29)/t18-,19-/m0/s1

IUPAC InChI key

DKMMRKMNRYVVBC-OALUTQOASA-N
0I5

wwPDB Information

Atom count

62 (30 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

2020-06-17

Status

Released

Obsoleted

Not Assigned