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F96 : Summary
Code ![](/pdbe/static/images/help.png)
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F96
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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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1-[6-(3-fluorophenyl)benzimidazol-1-yl]-3-[(2R,3S)-3-oxidanylpiperidin-2-yl]propan-2-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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C21 H22 F N3 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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367.417 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 |
O[CH]1CCCN[CH]1CC(=O)Cn2cnc3ccc(cc23)c4cccc(F)c4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)F)c2ccc3c(c2)n(cn3)CC(=O)CC4C(CCCN4)O |
Canonical SMILES
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CACTVS |
3.385 |
O[C@H]1CCCN[C@@H]1CC(=O)Cn2cnc3ccc(cc23)c4cccc(F)c4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)F)c2ccc3c(c2)n(cn3)CC(=O)C[C@@H]4[C@H](CCCN4)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H22FN3O2/c22-16-4-1-3-14(9-16)15-6-7-18-20(10-15)25(13-24-18)12-17(26)11-19-21(27)5-2-8-23-19/h1,3-4,6-7,9-10,13,19,21,23,27H,2,5,8,11-12H2/t19-,21+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VQOVGCNWRLIDFU-CTNGQTDRSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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49 (27 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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2020-04-20
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Last modified at ![](/pdbe/static/images/help.png)
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2023-06-30
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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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