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I3S : Summary
Code
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I3S
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One-letter code
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X
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Molecule name
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(1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL
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Systematic names
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Formula
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C6 H15 O15 P3
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Formal charge
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0
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Molecular weight
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420.096 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O)(O)O |
SMILES
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CACTVS |
3.341 |
O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
O[C@@H]1[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O)[C@H]1O[P](O)(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
[C@H]1([C@H]([C@@H]([C@H]([C@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O |
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IUPAC InChI | InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1 |
IUPAC InChI key | MMWCIQZXVOZEGG-MLQGYMEPSA-N |
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wwPDB Information |
Atom count
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39 (24 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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2005-03-21
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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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