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ZNZ : Summary
Code
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ZNZ
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One-letter code
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X
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Molecule name
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(1R,2R,3R,4S,5R,6R)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]
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Synonyms
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myo-(3OH)IP5
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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 |
12.01 |
OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O |
SMILES
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CACTVS |
3.385 |
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 |
2.0.7 |
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 |
3.385 |
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 |
2.0.7 |
[C@@H]1([C@H](C([C@H]([C@@H](C1O)OP(=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 | 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-/m1/s1 |
IUPAC InChI key | CTPQAXVNYGZUAJ-XCMZKKERSA-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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2023-06-29
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Last modified at
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2023-11-10
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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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