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JHS : Summary
Code ![](/pdbe/static/images/help.png)
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JHS
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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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N-[(4-phenyloxan-4-yl)methyl]acetamide
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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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C14 H19 N 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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233.306 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 |
C1OCCC(CNC(C)=O)(C1)c2ccccc2 |
SMILES
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CACTVS |
3.385 |
CC(=O)NCC1(CCOCC1)c2ccccc2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=O)NCC1(CCOCC1)c2ccccc2 |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)NCC1(CCOCC1)c2ccccc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=O)NCC1(CCOCC1)c2ccccc2 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H19NO2/c1-12(16)15-11-14(7-9-17-10-8-14)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,15,16) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NGIANCGROXYCRZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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36 (17 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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2018-09-10
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Last modified at ![](/pdbe/static/images/help.png)
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2018-10-05
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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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