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0KG : Summary
Code 
|
0KG
|
One-letter code 
|
X
|
Molecule name 
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{2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl}phosphonic acid
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Systematic names 
|
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Formula 
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C14 H20 N O5 P
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Formal charge 
|
0
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Molecular weight 
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313.286 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(NC1CCCCC1)COc2ccccc2P(=O)(O)O |
SMILES
|
CACTVS |
3.370 |
O[P](O)(=O)c1ccccc1OCC(=O)NC2CCCCC2 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(c(c1)OCC(=O)NC2CCCCC2)P(=O)(O)O |
Canonical SMILES
|
CACTVS |
3.370 |
O[P](O)(=O)c1ccccc1OCC(=O)NC2CCCCC2 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(c(c1)OCC(=O)NC2CCCCC2)P(=O)(O)O |
|
IUPAC InChI  | InChI=1S/C14H20NO5P/c16-14(15-11-6-2-1-3-7-11)10-20-12-8-4-5-9-13(12)21(17,18)19/h4-5,8-9,11H,1-3,6-7,10H2,(H,15,16)(H2,17,18,19) |
IUPAC InChI key  | BDUNSMHXJWSVKK-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count 
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41 (21 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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2012-02-02
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Last modified at 
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2013-07-26
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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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