Chemical Components in the PDB

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2ZF : Summary

Code

2ZF

One-letter code

X

Molecule name

N-(tert-butoxycarbonyl)-L-alpha-glutamyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(tert-butoxycarbonyl)-L-alpha-glutamyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide
OpenEye OEToolkits 1.6.1 (3S)-5,5-difluoro-3-[[(2S)-2-[[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-2-oxo-pentanoic acid

Formula

C21 H33 F2 N3 O9

Formal charge

0

Molecular weight

509.498 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C(=O)C(=O)O)CC(F)F)CC(C)C)CCC(=O)O
SMILES CACTVS 3.352 CC(C)C[CH](NC(=O)[CH](CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)N[CH](CC(F)F)C(=O)C(O)=O
Canonical SMILES CACTVS 3.352 CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O

IUPAC InChI

InChI=1S/C21H33F2N3O9/c1-10(2)8-13(18(31)24-12(9-14(22)23)16(29)19(32)33)25-17(30)11(6-7-15(27)28)26-20(34)35-21(3,4)5/h10-14H,6-9H2,1-5H3,(H,24,31)(H,25,30)(H,26,34)(H,27,28)(H,32,33)/t11-,12-,13-/m0/s1

IUPAC InChI key

WXVMZATZAOHPFR-AVGNSLFASA-N

Has sub-components

BOC , GLU , LEU , FKI
2ZF

wwPDB Information

Atom count

68 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-12

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned