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.

VK9 : Summary

Code

VK9

One-letter code

X

Molecule name

~{N}-[3-[2-(6-aminopurin-9-yl)ethanoylamino]propyl]-5-[(3~{R})-1,2-dithiolan-3-yl]pentanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[3-[2-(6-aminopurin-9-yl)ethanoylamino]propyl]-5-[(3~{R})-1,2-dithiolan-3-yl]pentanamide

Formula

C18 H27 N7 O2 S2

Formal charge

0

Molecular weight

437.583 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(CC(=O)NCCCNC(=O)CCCC[CH]3CCSS3)cnc12
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)CC(=O)NCCCNC(=O)CCCCC3CCSS3)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(CC(=O)NCCCNC(=O)CCCC[C@@H]3CCSS3)cnc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)CC(=O)NCCCNC(=O)CCCC[C@@H]3CCSS3)N

IUPAC InChI

InChI=1S/C18H27N7O2S2/c19-17-16-18(23-11-22-17)25(12-24-16)10-15(27)21-8-3-7-20-14(26)5-2-1-4-13-6-9-28-29-13/h11-13H,1-10H2,(H,20,26)(H,21,27)(H2,19,22,23)/t13-/m1/s1

IUPAC InChI key

AIPYQGISPXYWAZ-CYBMUJFWSA-N
VK9

wwPDB Information

Atom count

56 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-09

Last modified at

2023-06-02

Status

Released

Obsoleted

Not Assigned