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5MY : Summary
Code
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5MY
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One-letter code
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X
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Molecule name
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MYO-INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE
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Systematic names
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Formula
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C6 H17 O21 P5
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Formal charge
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0
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Molecular weight
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580.055 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(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O |
SMILES
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CACTVS |
3.352 |
O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
1.6.1 |
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O |
Canonical SMILES
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CACTVS |
3.352 |
O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
C1([C@H]([C@@H](C([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O |
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IUPAC InChI | InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+ |
IUPAC InChI key | CTPQAXVNYGZUAJ-KXXVROSKSA-N |
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wwPDB Information |
Atom count
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49 (32 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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2010-03-31
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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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