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HXS : Summary
Code
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HXS
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One-letter code
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X
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Molecule name
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4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol
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Systematic names
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Formula
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C18 H22 O2
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Formal charge
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0
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Molecular weight
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270.366 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Oc1ccc(cc1)C(C(c2ccc(O)cc2)CC)CC |
SMILES
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CACTVS |
3.341 |
CC[CH]([CH](CC)c1ccc(O)cc1)c2ccc(O)cc2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCC(c1ccc(cc1)O)C(CC)c2ccc(cc2)O |
Canonical SMILES
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CACTVS |
3.341 |
CC[C@H]([C@H](CC)c1ccc(O)cc1)c2ccc(O)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC[C@@H](c1ccc(cc1)O)[C@H](CC)c2ccc(cc2)O |
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IUPAC InChI | InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+ |
IUPAC InChI key | PBBGSZCBWVPOOL-HDICACEKSA-N |
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wwPDB Information |
Atom count
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42 (20 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2008-04-30
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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