Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

K3R : Summary

Code

K3R

One-letter code

X

Molecule name

~{N}-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine

Formula

C29 H32 N8 O

Formal charge

0

Molecular weight

508.617 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1cc(cn1)c2ccc(CNc3cc(ncn3)c4cnc5cc(OCCCN6CCCC6)ccn45)cc2
SMILES OpenEye OEToolkits 2.0.7 Cn1cc(cn1)c2ccc(cc2)CNc3cc(ncn3)c4cnc5n4ccc(c5)OCCCN6CCCC6
Canonical SMILES CACTVS 3.385 Cn1cc(cn1)c2ccc(CNc3cc(ncn3)c4cnc5cc(OCCCN6CCCC6)ccn45)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1cc(cn1)c2ccc(cc2)CNc3cc(ncn3)c4cnc5n4ccc(c5)OCCCN6CCCC6

IUPAC InChI

InChI=1S/C29H32N8O/c1-35-20-24(18-34-35)23-7-5-22(6-8-23)17-30-28-16-26(32-21-33-28)27-19-31-29-15-25(9-13-37(27)29)38-14-4-12-36-10-2-3-11-36/h5-9,13,15-16,18-21H,2-4,10-12,14,17H2,1H3,(H,30,32,33)

IUPAC InChI key

LVMAULGVWBINFP-UHFFFAOYSA-N
K3R

wwPDB Information

Atom count

70 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-19

Last modified at

2023-02-17

Status

Released

Obsoleted

Not Assigned