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TXV : Summary
Code ![](/pdbe/static/images/help.png)
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TXV
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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}-[3-[(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-bis(fluoranyl)phenyl]-3-(2-cyanopropan-2-yl)benzamide
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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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C25 H17 Cl F2 N4 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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478.878 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 |
CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(F)c(c2F)C(=O)c3c[nH]c4ncc(Cl)cc34 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(c(c2F)C(=O)c3c[nH]c4c3cc(cn4)Cl)F |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(F)c(c2F)C(=O)c3c[nH]c4ncc(Cl)cc34 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(c(c2F)C(=O)c3c[nH]c4c3cc(cn4)Cl)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H17ClF2N4O2/c1-25(2,12-29)14-5-3-4-13(8-14)24(34)32-19-7-6-18(27)20(21(19)28)22(33)17-11-31-23-16(17)9-15(26)10-30-23/h3-11H,1-2H3,(H,30,31)(H,32,34) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GCVULUAJPYRJHT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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51 (34 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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2023-01-18
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Last modified at ![](/pdbe/static/images/help.png)
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2023-02-17
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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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