Chemical Components in the PDB

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0DS : Summary

Code

0DS

One-letter code

X

Molecule name

N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-phenylalaninamide

Synonyms

ICI U24522

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-phenylalaninamide
OpenEye OEToolkits 1.5.0 (2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

Formula

C23 H36 N4 O5

Formal charge

0

Molecular weight

448.556 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NO)CC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(C)C)CC(C)C
SMILES CACTVS 3.341 CC(C)C[CH](CC(=O)NO)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc1ccccc1)C(N)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(CC(=O)NO)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)N
Canonical SMILES CACTVS 3.341 CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N

IUPAC InChI

InChI=1S/C23H36N4O5/c1-14(2)10-17(13-20(28)27-32)22(30)26-19(11-15(3)4)23(31)25-18(21(24)29)12-16-8-6-5-7-9-16/h5-9,14-15,17-19,32H,10-13H2,1-4H3,(H2,24,29)(H,25,31)(H,26,30)(H,27,28)/t17-,18+,19+/m1/s1

IUPAC InChI key

HLSQLCOADIMQBK-QYZOEREBSA-N

Has sub-components

2HM , LEU , PHE , NH2
0DS

wwPDB Information

Atom count

68 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-10

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned