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5A3 : Summary
Code ![](/pdbe/static/images/help.png)
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5A3
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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Methylenebisphosphonate inositol pentakisphosphate
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C7 H21 O26 P7
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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738.042 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=P(OC1C(C(C(C(OP(CP(O)(O)=O)(=O)O)C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)OP(O)(=O)O)(O)O |
SMILES
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CACTVS |
3.385 |
O[P](O)(=O)C[P](O)(=O)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 |
1.9.2 |
C(P(=O)(O)O)P(=O)(O)OC1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O |
Canonical SMILES
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CACTVS |
3.385 |
O[P](O)(=O)C[P](O)(=O)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 |
1.9.2 |
C(P(=O)(O)O)P(=O)(O)OC1[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 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H21O26P7/c8-34(9,10)1-35(11,12)28-2-3(29-36(13,14)15)5(31-38(19,20)21)7(33-40(25,26)27)6(32-39(22,23)24)4(2)30-37(16,17)18/h2-7H,1H2,(H,11,12)(H2,8,9,10)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/t2-,3-,4+,5+,6-,7+ |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IZNCMXVIYGYGJI-AQWRHFAGSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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61 (40 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2015-08-28
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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