Chemical Components in the PDB

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IX9 : Summary

Code

IX9

One-letter code

X

Molecule name

6-(3-methylphenoxy)-2-[4-(pyridin-2-yl)piperazin-1-yl]-9H-purine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(3-methylphenoxy)-2-[4-(pyridin-2-yl)piperazin-1-yl]-9H-purine
OpenEye OEToolkits 2.0.7 6-(3-methylphenoxy)-2-(4-pyridin-2-ylpiperazin-1-yl)-9~{H}-purine

Formula

C21 H21 N7 O

Formal charge

0

Molecular weight

387.438 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cc(ccc1)Oc1nc(nc2[NH]cnc12)N1CCN(CC1)c1ccccn1
SMILES CACTVS 3.385 Cc1cccc(Oc2nc(nc3[nH]cnc23)N4CCN(CC4)c5ccccn5)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)Oc2c3c([nH]cn3)nc(n2)N4CCN(CC4)c5ccccn5
Canonical SMILES CACTVS 3.385 Cc1cccc(Oc2nc(nc3[nH]cnc23)N4CCN(CC4)c5ccccn5)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)Oc2c3c([nH]cn3)nc(n2)N4CCN(CC4)c5ccccn5

IUPAC InChI

InChI=1S/C21H21N7O/c1-15-5-4-6-16(13-15)29-20-18-19(24-14-23-18)25-21(26-20)28-11-9-27(10-12-28)17-7-2-3-8-22-17/h2-8,13-14H,9-12H2,1H3,(H,23,24,25,26)

IUPAC InChI key

SEEWMOFUXTUUQX-UHFFFAOYSA-N
IX9

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-01

Last modified at

2022-10-14

Status

Released

Obsoleted

Not Assigned