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5YJ : Summary
Code ![](/pdbe/static/images/help.png)
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5YJ
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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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6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]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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C16 H16 Cl2 N4 O3
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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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383.229 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 |
O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1cc(Cl)c(C)c(Cl)c1 |
SMILES
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CACTVS |
3.385 |
Cc1c(Cl)cc(cc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(cc(cc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Cc1c(Cl)cc(cc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(cc(cc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H16Cl2N4O3/c1-9-11(17)6-10(7-12(9)18)21-2-4-22(5-3-21)15(24)13-8-14(23)20-16(25)19-13/h6-8H,2-5H2,1H3,(H2,19,20,23,25) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HKYIVHLRSLTYKM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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41 (25 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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2021-07-27
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Last modified at ![](/pdbe/static/images/help.png)
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2021-11-05
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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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