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HO5 : Summary
Code ![](/pdbe/static/images/help.png)
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HO5
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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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3-[[4-imidazol-1-yl-6-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]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 H23 F3 N8 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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524.498 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 |
Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CC[CH](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1ccc(cc1Nc2nc(nc(n2)N3CCC(C3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CC[C@H](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1ccc(cc1Nc2nc(nc(n2)N3CC[C@@H](C3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H23F3N8O2/c1-15-5-6-16(21(38)30-18-4-2-3-17(12-18)25(26,27)28)11-20(15)31-22-32-23(35-9-7-19(37)13-35)34-24(33-22)36-10-8-29-14-36/h2-6,8,10-12,14,19,37H,7,9,13H2,1H3,(H,30,38)(H,31,32,33,34)/t19-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IOGRLXUUAIVKHX-IBGZPJMESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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61 (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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2018-12-14
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Last modified at ![](/pdbe/static/images/help.png)
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2020-01-10
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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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