Chemical Components in the PDB

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9RR : Summary

Code

9RR

One-letter code

X

Molecule name

5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine)

Systematic names

ProgramVersionName
ACDLabs 12.01 5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine)
OpenEye OEToolkits 2.0.6 5-[4-[3-[4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]phenoxy]propoxy]phenyl]-6-ethyl-pyrimidine-2,4-diamine

Formula

C27 H32 N8 O2

Formal charge

0

Molecular weight

500.595 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1nc(CC)c(c(n1)N)c2ccc(cc2)OCCCOc3ccc(cc3)c4c(CC)nc(nc4N)N
SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1c2ccc(OCCCOc3ccc(cc3)c4c(N)nc(N)nc4CC)cc2
SMILES OpenEye OEToolkits 2.0.6 CCc1c(c(nc(n1)N)N)c2ccc(cc2)OCCCOc3ccc(cc3)c4c(nc(nc4N)N)CC
Canonical SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1c2ccc(OCCCOc3ccc(cc3)c4c(N)nc(N)nc4CC)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCc1c(c(nc(n1)N)N)c2ccc(cc2)OCCCOc3ccc(cc3)c4c(nc(nc4N)N)CC

IUPAC InChI

InChI=1S/C27H32N8O2/c1-3-20-22(24(28)34-26(30)32-20)16-6-10-18(11-7-16)36-14-5-15-37-19-12-8-17(9-13-19)23-21(4-2)33-27(31)35-25(23)29/h6-13H,3-5,14-15H2,1-2H3,(H4,28,30,32,34)(H4,29,31,33,35)

IUPAC InChI key

CWKNXRKHGBGSLU-UHFFFAOYSA-N
9RR

wwPDB Information

Atom count

69 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-04

Last modified at

2019-04-19

Status

Released

Obsoleted

Not Assigned