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PC : Summary
Code
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PC
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One-letter code
|
X
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Molecule name
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PHOSPHOCHOLINE
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Systematic names
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Formula
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C5 H15 N O4 P
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Formal charge
|
1
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Molecular weight
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184.151 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=P(O)(O)OCC[N+](C)(C)C |
SMILES
|
CACTVS |
3.341 |
C[N+](C)(C)CCO[P](O)(O)=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[N+](C)(C)CCOP(=O)(O)O |
Canonical SMILES
|
CACTVS |
3.341 |
C[N+](C)(C)CCO[P](O)(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[N+](C)(C)CCOP(=O)(O)O |
|
IUPAC InChI | InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1 |
IUPAC InChI key | YHHSONZFOIEMCP-UHFFFAOYSA-O |
|
wwPDB Information |
Atom count
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26 (11 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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1999-07-08
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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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