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H9V : Summary
Code ![](/pdbe/static/images/help.png)
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H9V
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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-(4'-chloro-2',6'-difluoro[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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C17 H12 Cl 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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336.739 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 |
c1cc(ccc1C2C(CF)NC2C#N)c3c(cc(cc3F)Cl)F |
SMILES
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CACTVS |
3.385 |
FC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3c(F)cc(Cl)cc3F |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1c2c(cc(cc2F)Cl)F)C3C(NC3C#N)CF |
Canonical SMILES
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CACTVS |
3.385 |
FC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3c(F)cc(Cl)cc3F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1c2c(cc(cc2F)Cl)F)[C@@H]3[C@@H](N[C@H]3C#N)CF |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H12ClF3N2/c18-11-5-12(20)16(13(21)6-11)9-1-3-10(4-2-9)17-14(7-19)23-15(17)8-22/h1-6,14-15,17,23H,7H2/t14-,15-,17+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XHUZEPHBFHVYMY-YQQAZPJKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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35 (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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2018-06-20
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Last modified at ![](/pdbe/static/images/help.png)
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2018-06-29
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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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