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50D : Summary
Code ![](/pdbe/static/images/help.png)
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50D
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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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2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile
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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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C23 H26 F2 N6 O
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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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440.489 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
FC1(F)CCN(C1)c2cc(cc(Nc3cc(ccn3)C#N)n2)C4CCN(CC4)C5COC5 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
c1cnc(cc1C#N)Nc2cc(cc(n2)N3CCC(C3)(F)F)C4CCN(CC4)C5COC5 |
Canonical SMILES
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CACTVS |
3.385 |
FC1(F)CCN(C1)c2cc(cc(Nc3cc(ccn3)C#N)n2)C4CCN(CC4)C5COC5 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
c1cnc(cc1C#N)Nc2cc(cc(n2)N3CCC(C3)(F)F)C4CCN(CC4)C5COC5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H26F2N6O/c24-23(25)4-8-31(15-23)22-11-18(17-2-6-30(7-3-17)19-13-32-14-19)10-21(29-22)28-20-9-16(12-26)1-5-27-20/h1,5,9-11,17,19H,2-4,6-8,13-15H2,(H,27,28,29) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RHFIAUKMKYHHFA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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58 (32 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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2015-07-07
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Last modified at ![](/pdbe/static/images/help.png)
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2015-10-09
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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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