Chemical Components in the PDB

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9QR : Summary

Code

9QR

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.6 5-[4-[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 n1c(c(c(nc1N)CC)OCCCOc3ccc(c2c(N)nc(nc2CC)N)cc3)N
SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2ccc(cc2)c3c(N)nc(N)nc3CC
SMILES OpenEye OEToolkits 2.0.6 CCc1c(c(nc(n1)N)N)c2ccc(cc2)OCCCOc3c(nc(nc3N)N)CC
Canonical SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2ccc(cc2)c3c(N)nc(N)nc3CC
Canonical SMILES OpenEye OEToolkits 2.0.6 CCc1c(c(nc(n1)N)N)c2ccc(cc2)OCCCOc3c(nc(nc3N)N)CC

IUPAC InChI

InChI=1S/C21H28N8O2/c1-3-14-16(18(22)28-20(24)26-14)12-6-8-13(9-7-12)30-10-5-11-31-17-15(4-2)27-21(25)29-19(17)23/h6-9H,3-5,10-11H2,1-2H3,(H4,22,24,26,28)(H4,23,25,27,29)

IUPAC InChI key

VSAKYGGFYNIPDW-UHFFFAOYSA-N
9QR

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