Chemical Components in the PDB

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7XS : Summary

Code

7XS

One-letter code

X

Molecule name

4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine
OpenEye OEToolkits 2.0.6 4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine

Formula

C20 H25 N5 O2

Formal charge

0

Molecular weight

367.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2(CC(Oc1ccc(OC)cc1)C2)c4ncnc3c4c(CC(C)C)nn3C
SMILES CACTVS 3.385 COc1ccc(OC2CN(C2)c3ncnc4n(C)nc(CC(C)C)c34)cc1
SMILES OpenEye OEToolkits 2.0.6 CC(C)Cc1c2c(ncnc2N3CC(C3)Oc4ccc(cc4)OC)n(n1)C
Canonical SMILES CACTVS 3.385 COc1ccc(OC2CN(C2)c3ncnc4n(C)nc(CC(C)C)c34)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)Cc1c2c(ncnc2N3CC(C3)Oc4ccc(cc4)OC)n(n1)C

IUPAC InChI

InChI=1S/C20H25N5O2/c1-13(2)9-17-18-19(24(3)23-17)21-12-22-20(18)25-10-16(11-25)27-15-7-5-14(26-4)6-8-15/h5-8,12-13,16H,9-11H2,1-4H3

IUPAC InChI key

DGEVGQKNMPFAGC-UHFFFAOYSA-N
7XS

wwPDB Information

Atom count

52 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-13

Last modified at

2017-06-23

Status

Released

Obsoleted

Not Assigned