Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

SKN : Summary

Code

SKN

One-letter code

X

Molecule name

((R)-2-(3-ethylphenyl)-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid

Formula

C24 H27 B N4 O4

Formal charge

0

Molecular weight

446.307 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCc1cccc(C[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)c3cnccn3)B(O)O)c1
SMILES OpenEye OEToolkits 2.0.7 B(C(Cc1cccc(c1)CC)NC(=O)C(Cc2ccccc2)NC(=O)c3cnccn3)(O)O
Canonical SMILES CACTVS 3.385 CCc1cccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3)B(O)O)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 B([C@H](Cc1cccc(c1)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3)(O)O

IUPAC InChI

InChI=1S/C24H27BN4O4/c1-2-17-9-6-10-19(13-17)15-22(25(32)33)29-23(30)20(14-18-7-4-3-5-8-18)28-24(31)21-16-26-11-12-27-21/h3-13,16,20,22,32-33H,2,14-15H2,1H3,(H,28,31)(H,29,30)/t20-,22-/m0/s1

IUPAC InChI key

RQXXOBNVVACHIB-UNMCSNQZSA-N
SKN

wwPDB Information

Atom count

60 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-23

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned