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SNP : Summary
Code ![](/pdbe/static/images/help.png)
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SNP
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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-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL
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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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C16 H21 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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259.343 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 |
10.04 |
OC(CNC(C)C)COc2cccc1ccccc12 |
SMILES
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CACTVS |
3.341 |
CC(C)NC[CH](O)COc1cccc2ccccc12 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)NCC(COc1cccc2c1cccc2)O |
Canonical SMILES
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CACTVS |
3.341 |
CC(C)NC[C@H](O)COc1cccc2ccccc12 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)NC[C@@H](COc1cccc2c1cccc2)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AQHHHDLHHXJYJD-AWEZNQCLSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (19 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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2000-01-26
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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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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