Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

IKK : Summary

Code

IKK

One-letter code

X

Molecule name

N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(3~{R})-1-(5-chloranylpyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

Formula

C22 H22 Cl N7 O

Formal charge

0

Molecular weight

435.909 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cnc(cc1)N1CCC(C1)NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1
SMILES CACTVS 3.385 Clc1ccc(nc1)N2CC[CH](C2)NC(=O)c3nc(ccc3Nc4cncnc4)C5CC5
SMILES OpenEye OEToolkits 2.0.7 c1cc(ncc1Cl)N2CCC(C2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5
Canonical SMILES CACTVS 3.385 Clc1ccc(nc1)N2CC[C@H](C2)NC(=O)c3nc(ccc3Nc4cncnc4)C5CC5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ncc1Cl)N2CC[C@H](C2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5

IUPAC InChI

InChI=1S/C22H22ClN7O/c23-15-3-6-20(26-9-15)30-8-7-16(12-30)28-22(31)21-19(27-17-10-24-13-25-11-17)5-4-18(29-21)14-1-2-14/h3-6,9-11,13-14,16,27H,1-2,7-8,12H2,(H,28,31)/t16-/m1/s1

IUPAC InChI key

XJCFZMWDELWZKB-MRXNPFEDSA-N
IKK

wwPDB Information

Atom count

53 (31 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