Chemical Components in the PDB

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QFK : Summary

Code

QFK

One-letter code

X

Molecule name

7-[[4-[4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{N},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 7-[[4-[4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{N},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide

Formula

C20 H23 N9 O

Formal charge

0

Molecular weight

405.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC(=O)c1nc(C)n2ccc(Nc3nccc(n3)n4cc(CN(C)C)cn4)cc12
SMILES OpenEye OEToolkits 2.0.7 Cc1nc(c2n1ccc(c2)Nc3nccc(n3)n4cc(cn4)CN(C)C)C(=O)NC
Canonical SMILES CACTVS 3.385 CNC(=O)c1nc(C)n2ccc(Nc3nccc(n3)n4cc(CN(C)C)cn4)cc12
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nc(c2n1ccc(c2)Nc3nccc(n3)n4cc(cn4)CN(C)C)C(=O)NC

IUPAC InChI

InChI=1S/C20H23N9O/c1-13-24-18(19(30)21-2)16-9-15(6-8-28(13)16)25-20-22-7-5-17(26-20)29-12-14(10-23-29)11-27(3)4/h5-10,12H,11H2,1-4H3,(H,21,30)(H,22,25,26)

IUPAC InChI key

PLXRPQJOIKHDDA-UHFFFAOYSA-N
QFK

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-15

Last modified at

2021-06-18

Status

Released

Obsoleted

Not Assigned