Chemical Components in the PDB

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4KZ : Summary

Code

4KZ

One-letter code

X

Molecule name

N-[(1R)-1-(dihydroxyboranyl)-2-phenylethyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R)-1-(dihydroxyboranyl)-2-phenylethyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide
OpenEye OEToolkits 1.9.2 [(1R)-2-phenyl-1-[[(2S)-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid

Formula

C22 H23 B N4 O4

Formal charge

0

Molecular weight

418.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(C(=O)NC(C(=O)NC(Cc1ccccc1)B(O)O)Cc2ccccc2)cnccn3
SMILES CACTVS 3.385 OB(O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)c3cnccn3
SMILES OpenEye OEToolkits 1.9.2 B(C(Cc1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)c3cnccn3)(O)O
Canonical SMILES CACTVS 3.385 OB(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3
Canonical SMILES OpenEye OEToolkits 1.9.2 B([C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3)(O)O

IUPAC InChI

InChI=1S/C22H23BN4O4/c28-21(27-20(23(30)31)14-17-9-5-2-6-10-17)18(13-16-7-3-1-4-8-16)26-22(29)19-15-24-11-12-25-19/h1-12,15,18,20,30-31H,13-14H2,(H,26,29)(H,27,28)/t18-,20-/m0/s1

IUPAC InChI key

ILENEQWIGPQYCQ-ICSRJNTNSA-N
4KZ

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-02

Last modified at

2016-03-11

Status

Released

Obsoleted

Not Assigned