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HDJ : Summary
Code ![](/pdbe/static/images/help.png)
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HDJ
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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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(2R,3S,4R)-3-(2',6'-difluoro-4'-methyl[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-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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C18 H15 F3 N2
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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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316.32 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c3c(F)c(c2ccc(C1C(CF)NC1C#N)cc2)c(cc3C)F |
SMILES
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CACTVS |
3.385 |
Cc1cc(F)c(c(F)c1)c2ccc(cc2)[CH]3[CH](CF)N[CH]3C#N |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cc(c(c(c1)F)c2ccc(cc2)C3C(NC3C#N)CF)F |
Canonical SMILES
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CACTVS |
3.385 |
Cc1cc(F)c(c(F)c1)c2ccc(cc2)[C@@H]3[C@H](CF)N[C@H]3C#N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cc(c(c(c1)F)c2ccc(cc2)[C@@H]3[C@@H](N[C@H]3C#N)CF)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H15F3N2/c1-10-6-13(20)17(14(21)7-10)11-2-4-12(5-3-11)18-15(8-19)23-16(18)9-22/h2-7,15-16,18,23H,8H2,1H3/t15-,16-,18+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OZFKPHFHTNQIQS-XYJFISCASA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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38 (23 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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2018-06-27
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Last modified at ![](/pdbe/static/images/help.png)
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2018-07-06
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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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