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JE4 : Summary
Code
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JE4
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One-letter code
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X
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Molecule name
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6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
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Systematic names
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Formula
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C18 H20 Cl2 N6 O
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Formal charge
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0
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Molecular weight
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407.297 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c13c(nnc1c2c(c(Cl)ccc2)Cl)N=C(N(C3=O)C)N4CCC(C)(CC4)N |
SMILES
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CACTVS |
3.385 |
CN1C(=O)c2c([nH]nc2c3cccc(Cl)c3Cl)N=C1N4CCC(C)(N)CC4 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1(CCN(CC1)C2=Nc3c(c(n[nH]3)c4cccc(c4Cl)Cl)C(=O)N2C)N |
Canonical SMILES
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CACTVS |
3.385 |
CN1C(=O)c2c([nH]nc2c3cccc(Cl)c3Cl)N=C1N4CCC(C)(N)CC4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1(CCN(CC1)C2=Nc3c(c(n[nH]3)c4cccc(c4Cl)Cl)C(=O)N2C)N |
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IUPAC InChI | InChI=1S/C18H20Cl2N6O/c1-18(21)6-8-26(9-7-18)17-22-15-12(16(27)25(17)2)14(23-24-15)10-4-3-5-11(19)13(10)20/h3-5H,6-9,21H2,1-2H3,(H,23,24) |
IUPAC InChI key | MSUDNEADKNPNRJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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47 (27 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2018-09-05
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Last modified at
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2019-02-08
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Status
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Released
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Obsoleted
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Not Assigned
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