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ESE : Summary
Code ![](/pdbe/static/images/help.png)
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ESE
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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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(1S,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol
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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 H22 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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246.345 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 |
Oc1ccc(cc1)C3CCC2(C(CCC2O)C3)C |
SMILES
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CACTVS |
3.385 |
C[C]12CC[CH](C[CH]1CC[CH]2O)c3ccc(O)cc3 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC12CCC(CC1CCC2O)c3ccc(cc3)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@]12CC[C@H](C[C@H]1CC[C@@H]2O)c3ccc(O)cc3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C[C@]12CC[C@H](C[C@H]1CC[C@@H]2O)c3ccc(cc3)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H22O2/c1-16-9-8-12(10-13(16)4-7-15(16)18)11-2-5-14(17)6-3-11/h2-3,5-6,12-13,15,17-18H,4,7-10H2,1H3/t12-,13-,15+,16+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CEOUGJNTPKXUFS-VDERGJSUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (18 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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2014-02-28
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Last modified at ![](/pdbe/static/images/help.png)
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2014-05-02
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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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