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S6J : Summary
Code ![](/pdbe/static/images/help.png)
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S6J
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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-[(1~{S},5~{R})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
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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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C17 H19 F3 N4 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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368.354 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 |
C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[CH]4C(CO)[CH]4C3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1C(CN1c2c(c(cc(n2)N3CC4C(C3)C4CO)C(F)(F)F)C#N)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H]1[C@H](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[C@@H]4C(CO)[C@@H]4C3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@H]1[C@@H](CN1c2c(c(cc(n2)N3C[C@@H]4[C@H](C3)C4CO)C(F)(F)F)C#N)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H19F3N4O2/c1-8-14(26)6-24(8)16-9(3-21)13(17(18,19)20)2-15(22-16)23-4-10-11(5-23)12(10)7-25/h2,8,10-12,14,25-26H,4-7H2,1H3/t8-,10-,11+,12+,14+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GRYXXSZANMHFDN-QTSITOFLSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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45 (26 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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2020-03-04
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Last modified at ![](/pdbe/static/images/help.png)
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2020-09-18
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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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