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1SP : Summary
Code ![](/pdbe/static/images/help.png)
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1SP
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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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(2S)-pentane-1,2-diol
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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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C5 H12 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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104.148 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 |
OCC(O)CCC |
SMILES
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CACTVS |
3.352 |
CCC[CH](O)CO |
SMILES
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OpenEye OEToolkits |
1.6.1 |
CCCC(CO)O |
Canonical SMILES
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CACTVS |
3.352 |
CCC[C@H](O)CO |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
CCC[C@@H](CO)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C5H12O2/c1-2-3-5(7)4-6/h5-7H,2-4H2,1H3/t5-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WCVRQHFDJLLWFE-YFKPBYRVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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19 (7 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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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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2009-03-27
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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