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27D : Summary
Code ![](/pdbe/static/images/help.png)
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27D
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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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1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-1H-indol-1-yl]-2-(6-methylpyridin-2-yl)ethanone
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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 H19 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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414.435 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 |
Fc1c(ccc2c1ccn2C(=O)Cc3nc(ccc3)C)c5c4c(ncnc4n(c5)C)N |
SMILES
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CACTVS |
3.385 |
Cn1cc(c2ccc3n(ccc3c2F)C(=O)Cc4cccc(C)n4)c5c(N)ncnc15 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cccc(n1)CC(=O)n2ccc3c2ccc(c3F)c4cn(c5c4c(ncn5)N)C |
Canonical SMILES
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CACTVS |
3.385 |
Cn1cc(c2ccc3n(ccc3c2F)C(=O)Cc4cccc(C)n4)c5c(N)ncnc15 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cccc(n1)CC(=O)n2ccc3c2ccc(c3F)c4cn(c5c4c(ncn5)N)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H19FN6O/c1-13-4-3-5-14(28-13)10-19(31)30-9-8-16-18(30)7-6-15(21(16)24)17-11-29(2)23-20(17)22(25)26-12-27-23/h3-9,11-12H,10H2,1-2H3,(H2,25,26,27) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YGEJQNSKXJFIJF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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50 (31 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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2013-09-05
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Last modified at ![](/pdbe/static/images/help.png)
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2014-08-29
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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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