Chemical Components in the PDB

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GOK : Summary

Code

GOK

One-letter code

X

Molecule name

2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-~{N}-oxidanyl-pyrimidine-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-~{N}-oxidanyl-pyrimidine-5-carboxamide

Formula

C21 H26 N6 O2

Formal charge

0

Molecular weight

394.47 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1cc(CNCC2CCN(CC2)c3ncc(cn3)C(=O)NO)c4ccccc14
SMILES OpenEye OEToolkits 2.0.6 Cn1cc(c2c1cccc2)CNCC3CCN(CC3)c4ncc(cn4)C(=O)NO
Canonical SMILES CACTVS 3.385 Cn1cc(CNCC2CCN(CC2)c3ncc(cn3)C(=O)NO)c4ccccc14
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cc(c2c1cccc2)CNCC3CCN(CC3)c4ncc(cn4)C(=O)NO

IUPAC InChI

InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)

IUPAC InChI key

PAWIYAYFNXQGAP-UHFFFAOYSA-N
GOK

wwPDB Information

Atom count

55 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-01

Last modified at

2018-10-26

Status

Released

Obsoleted

Not Assigned