Chemical Components in the PDB

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TAK : Summary

Code

TAK

One-letter code

X

Molecule name

6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

Synonyms

Dorsomorphin

Systematic names

ProgramVersionName
ACDLabs 10.04 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
OpenEye OEToolkits 1.5.0 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-yl-pyrazolo[1,5-a]pyrimidine

Formula

C24 H25 N5 O

Formal charge

0

Molecular weight

399.488 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c4ccc(c2cn3ncc(c1ccncc1)c3nc2)cc4)CCN5CCCCC5
SMILES CACTVS 3.341 C1CCN(CC1)CCOc2ccc(cc2)c3cnc4n(c3)ncc4c5ccncc5
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2cnc3c(cnn3c2)c4ccncc4)OCCN5CCCCC5
Canonical SMILES CACTVS 3.341 C1CCN(CC1)CCOc2ccc(cc2)c3cnc4n(c3)ncc4c5ccncc5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2cnc3c(cnn3c2)c4ccncc4)OCCN5CCCCC5

IUPAC InChI

InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2

IUPAC InChI key

XHBVYDAKJHETMP-UHFFFAOYSA-N
TAK

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-21

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned