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7RG : Summary
Code ![](/pdbe/static/images/help.png)
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7RG
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C20 H25 N7 O2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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395.458 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C2NC(=Nc1n(ncc12)C3CCOCC3)C5C(C)CN(Cc4ncccn4)C5 |
SMILES
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CACTVS |
3.370 |
C[CH]1CN(C[CH]1C2=Nc3n(ncc3C(=O)N2)C4CCOCC4)Cc5ncccn5 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1CN(CC1C2=Nc3c(cnn3C4CCOCC4)C(=O)N2)Cc5ncccn5 |
Canonical SMILES
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CACTVS |
3.370 |
C[C@@H]1CN(C[C@H]1C2=Nc3n(ncc3C(=O)N2)C4CCOCC4)Cc5ncccn5 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C[C@@H]1C[N@@](C[C@H]1C2=Nc3c(cnn3C4CCOCC4)C(=O)N2)Cc5ncccn5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IWXUVYOOUMLUTQ-CZUORRHYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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54 (29 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2012-03-21
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Last modified at ![](/pdbe/static/images/help.png)
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2013-02-22
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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