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YSJ : Summary
Code ![](/pdbe/static/images/help.png)
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YSJ
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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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5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
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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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C27 H17 Cl2 F N4 O4
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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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551.353 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 |
Clc1ccccc1COc1cc(cc(Cl)c1F)C1=CC(=CN(c2cnccc2)C1=O)C1=CNC(=O)NC1=O |
SMILES
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CACTVS |
3.385 |
Fc1c(Cl)cc(cc1OCc2ccccc2Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(c(c1)COc2cc(cc(c2F)Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Fc1c(Cl)cc(cc1OCc2ccccc2Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(c(c1)COc2cc(cc(c2F)Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H17Cl2FN4O4/c28-21-6-2-1-4-15(21)14-38-23-10-16(9-22(29)24(23)30)19-8-17(20-12-32-27(37)33-25(20)35)13-34(26(19)36)18-5-3-7-31-11-18/h1-13H,14H2,(H2,32,33,35,37) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FBYZCSUBKCAJAK-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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55 (38 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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2021-03-30
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Last modified at ![](/pdbe/static/images/help.png)
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2021-06-25
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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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