Chemical Components in the PDB

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9QO : Summary

Code

9QO

One-letter code

X

Molecule name

5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.6 5-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]-6-ethyl-pyrimidine-2,4-diamine

Formula

C21 H28 N8 O2

Formal charge

0

Molecular weight

424.499 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(nc(c(c(N)n1)c2cccc(c2)OCCCOc3c(CC)nc(nc3N)N)CC)N
SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2cccc(c2)c3c(N)nc(N)nc3CC
SMILES OpenEye OEToolkits 2.0.6 CCc1c(c(nc(n1)N)N)c2cccc(c2)OCCCOc3c(nc(nc3N)N)CC
Canonical SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2cccc(c2)c3c(N)nc(N)nc3CC
Canonical SMILES OpenEye OEToolkits 2.0.6 CCc1c(c(nc(n1)N)N)c2cccc(c2)OCCCOc3c(nc(nc3N)N)CC

IUPAC InChI

InChI=1S/C21H28N8O2/c1-3-14-16(18(22)28-20(24)26-14)12-7-5-8-13(11-12)30-9-6-10-31-17-15(4-2)27-21(25)29-19(17)23/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H4,22,24,26,28)(H4,23,25,27,29)

IUPAC InChI key

IMDBCJZTZFNOKU-UHFFFAOYSA-N
9QO

wwPDB Information

Atom count

59 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-21

Last modified at

2019-04-05

Status

Released

Obsoleted

Not Assigned