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HXJ : Summary
Code
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HXJ
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One-letter code
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X
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Molecule name
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2-[[(E,2S,3R)-2-(hexanoylamino)-3-oxidanyl-dec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
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Systematic names
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Formula
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C21 H44 N2 O6 P
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Formal charge
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1
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Molecular weight
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451.558 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=P(OCC(NC(=O)CCCCC)C(O)/C=C/CCCCC)(OCC[N+](C)(C)C)O |
SMILES
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CACTVS |
3.385 |
CCCCCC=C[CH](O)[CH](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCC |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCC)O |
Canonical SMILES
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CACTVS |
3.385 |
CCCCC/C=C/[C@@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCC |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCC)O |
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IUPAC InChI | InChI=1S/C21H43N2O6P/c1-6-8-10-11-13-14-20(24)19(22-21(25)15-12-9-7-2)18-29-30(26,27)28-17-16-23(3,4)5/h13-14,19-20,24H,6-12,15-18H2,1-5H3,(H-,22,25,26,27)/p+1/b14-13+/t19-,20+/m0/s1 |
IUPAC InChI key | XVUOEYGVFVFEDQ-FGXJKGHSSA-O |
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wwPDB Information |
Atom count
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74 (30 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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2014-07-11
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Last modified at
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2015-02-27
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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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