Chemical Components in the PDB

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IK6 : Summary

Code

IK6

One-letter code

X

Molecule name

3-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(2-phenyl-2,3-dihydro-1~{H}-imidazo[1,2-a]pyrimidin-7-yl)-1,5-dihydropyrazole-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(2-phenyl-2,3-dihydro-1~{H}-imidazo[1,2-a]pyrimidin-7-yl)-1,5-dihydropyrazole-4-carboxamide

Formula

C21 H24 N7 O2

Formal charge

0

Molecular weight

406.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1NCC(=C1C(=O)N2CCC2)C(=O)Nc3cc[n]4C[CH](Nc4n3)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 CN1C(=C(CN1)C(=O)NC2=CC=[N]3CC(NC3=N2)c4ccccc4)C(=O)N5CCC5
Canonical SMILES CACTVS 3.385 CN1NCC(=C1C(=O)N2CCC2)C(=O)Nc3cc[n]4C[C@H](Nc4n3)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C(=C(CN1)C(=O)NC2=CC=[N]3CC(NC3=N2)c4ccccc4)C(=O)N5CCC5

IUPAC InChI

InChI=1S/C21H24N7O2/c1-26-18(20(30)27-9-5-10-27)15(12-22-26)19(29)24-17-8-11-28-13-16(23-21(28)25-17)14-6-3-2-4-7-14/h2-4,6-8,11,16,22H,5,9-10,12-13H2,1H3,(H2,23,24,25,29)/t16-/m0/s1

IUPAC InChI key

FJGQIDWDQVPFBV-INIZCTEOSA-N
IK6

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-26

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned