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7G7 : Summary
Code ![](/pdbe/static/images/help.png)
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7G7
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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-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one
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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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C34 H37 F N8 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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624.708 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 |
CN1CCC(CC1)c2ccc(NC3=CC(=NN(C)C3=O)c4ccnc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO)nc2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(ccn3)C4=NN(C(=O)C(=C4)Nc5ccc(cn5)C6CCN(CC6)C)C)CO |
Canonical SMILES
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CACTVS |
3.385 |
CN1CCC(CC1)c2ccc(NC3=CC(=NN(C)C3=O)c4ccnc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO)nc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(ccn3)C4=NN(C(=O)C(=C4)Nc5ccc(cn5)C6CCN(CC6)C)C)CO |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C34H37FN8O3/c1-34(2,3)23-14-22-18-38-43(33(46)30(22)26(35)15-23)31-25(19-44)24(8-11-36-31)27-16-28(32(45)42(5)40-27)39-29-7-6-21(17-37-29)20-9-12-41(4)13-10-20/h6-8,11,14-18,20,44H,9-10,12-13,19H2,1-5H3,(H,37,39) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YPYHTXOIYCWSMJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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83 (46 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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2016-10-19
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Last modified at ![](/pdbe/static/images/help.png)
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2017-05-19
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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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