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TAK : Summary
Code
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TAK
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One-letter code
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X
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Molecule name
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6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
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Synonyms
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Dorsomorphin
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Systematic names
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Formula
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C24 H25 N5 O
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Formal charge
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0
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Molecular weight
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399.488 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O(c4ccc(c2cn3ncc(c1ccncc1)c3nc2)cc4)CCN5CCCCC5 |
SMILES
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CACTVS |
3.341 |
C1CCN(CC1)CCOc2ccc(cc2)c3cnc4n(c3)ncc4c5ccncc5 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1c2cnc3c(cnn3c2)c4ccncc4)OCCN5CCCCC5 |
Canonical SMILES
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CACTVS |
3.341 |
C1CCN(CC1)CCOc2ccc(cc2)c3cnc4n(c3)ncc4c5ccncc5 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1c2cnc3c(cnn3c2)c4ccncc4)OCCN5CCCCC5 |
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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 |
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wwPDB Information |
Atom count
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55 (30 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAD
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2008-01-21
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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