Chemical Components in the PDB

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RK8 : Summary

Code

RK8

One-letter code

X

Molecule name

4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine

Formula

C20 H20 Br N7 O

Formal charge

0

Molecular weight

454.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4cccc(Br)n4
SMILES OpenEye OEToolkits 2.0.7 Cc1nc2ccc(nc2n1CC(C)Oc3cccc(n3)Br)c4cc(nc(c4)N)N
Canonical SMILES CACTVS 3.385 C[C@@H](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4cccc(Br)n4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nc2ccc(nc2n1C[C@H](C)Oc3cccc(n3)Br)c4cc(nc(c4)N)N

IUPAC InChI

InChI=1S/C20H20BrN7O/c1-11(29-19-5-3-4-16(21)26-19)10-28-12(2)24-15-7-6-14(25-20(15)28)13-8-17(22)27-18(23)9-13/h3-9,11H,10H2,1-2H3,(H4,22,23,27)/t11-/m0/s1

IUPAC InChI key

POSGRZQCKOTBHE-NSHDSACASA-N
RK8

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-30

Last modified at

2021-05-21

Status

Released

Obsoleted

Not Assigned