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XH2 : Summary
Code ![](/pdbe/static/images/help.png)
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XH2
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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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(1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid
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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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C9 H14 O6
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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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218.204 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 |
O=C(O)C1(O)C=C(CCO)C(O)C(O)C1 |
SMILES
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CACTVS |
3.385 |
OCCC1=C[C](O)(C[CH](O)[CH]1O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
C1C(C(C(=CC1(C(=O)O)O)CCO)O)O |
Canonical SMILES
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CACTVS |
3.385 |
OCCC1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)CCO)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H14O6/c10-2-1-5-3-9(15,8(13)14)4-6(11)7(5)12/h3,6-7,10-12,15H,1-2,4H2,(H,13,14)/t6-,7-,9+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HVNZLWXJZRWNGG-BHNWBGBOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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29 (15 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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2013-12-17
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Last modified at ![](/pdbe/static/images/help.png)
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2014-04-28
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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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