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EJR : Summary
Code ![](/pdbe/static/images/help.png)
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EJR
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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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N-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
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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 H17 F 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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376.387 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 |
Cc1ncccc1c2cnc(NCc3c(F)ccc4OCCc34)n5cnnc25 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(cccn1)c2cnc(n3c2nnc3)NCc4c(ccc5c4CCO5)F |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ncccc1c2cnc(NCc3c(F)ccc4OCCc34)n5cnnc25 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(cccn1)c2cnc(n3c2nnc3)NCc4c(ccc5c4CCO5)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H17FN6O/c1-12-13(3-2-7-22-12)16-10-24-20(27-11-25-26-19(16)27)23-9-15-14-6-8-28-18(14)5-4-17(15)21/h2-5,7,10-11H,6,8-9H2,1H3,(H,23,24) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XLIBABIFOBYHSV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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45 (28 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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2020-01-08
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Last modified at ![](/pdbe/static/images/help.png)
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2021-05-07
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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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