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2DL : Summary
Code
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2DL
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One-letter code
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X
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Molecule name
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2-METHYL-4-DIETHYLAMIDE-PHENOL
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Systematic names
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Formula
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C12 H17 N O3
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Formal charge
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0
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Molecular weight
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223.268 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(c1cc(OC)c(O)cc1)N(CC)CC |
SMILES
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CACTVS |
3.352 |
CCN(CC)C(=O)c1ccc(O)c(OC)c1 |
SMILES
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OpenEye OEToolkits |
1.6.1 |
CCN(CC)C(=O)c1ccc(c(c1)OC)O |
Canonical SMILES
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CACTVS |
3.352 |
CCN(CC)C(=O)c1ccc(O)c(OC)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
CCN(CC)C(=O)c1ccc(c(c1)OC)O |
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IUPAC InChI | InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3 |
IUPAC InChI key | BQJODPIMMWWMFC-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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33 (16 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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2010-05-04
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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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