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INB : Summary
Code
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INB
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One-letter code
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X
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Molecule name
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1-OCTADECYL-2-ACETAMIDO-2-DEOXY-SN-GLYCEROL-3-PHOSPHOETHYLMETHYL SULFIDE
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Systematic names
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Formula
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C26 H54 N O6 P S
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Formal charge
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0
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Molecular weight
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539.749 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=P(OCC(NC(=O)C)COCCCCCCCCCCCCCCCCCC)(OCCSC)O |
SMILES
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CACTVS |
3.341 |
CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)OCCSC)NC(C)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCSC)NC(=O)C |
Canonical SMILES
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CACTVS |
3.341 |
CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](O)(=O)OCCSC)NC(C)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCCSC)NC(=O)C |
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IUPAC InChI | InChI=1S/C26H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-23-26(27-25(2)28)24-33-34(29,30)32-21-22-35-3/h26H,4-24H2,1-3H3,(H,27,28)(H,29,30)/t26-/m1/s1 |
IUPAC InChI key | ZULTVWFLRZJENJ-AREMUKBSSA-N |
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wwPDB Information |
Atom count
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89 (35 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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