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HZ7 : Summary
Code
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HZ7
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One-letter code
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X
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Molecule name
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(1R,2S,3S,4R,5S,6R)-5-{[(R)-[(2R)-2,3-bis{[(1S)-1-hydroxyoctyl]oxy}propoxy](hydroxy)phosphoryl]oxy}-2,4,6-trihydroxycyclohexane-1,3-diyl bis[dihydrogen (phosphate)]
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Systematic names
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Formula
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C25 H53 O19 P3
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Formal charge
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0
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Molecular weight
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750.598 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C1(O)C(C(C(OP(=O)(OCC(COC(CCCCCCC)O)OC(O)CCCCCCC)O)C(C1OP(O)(O)=O)O)O)OP(O)(=O)O |
SMILES
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CACTVS |
3.385 |
CCCCCCC[CH](O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)O[CH](O)CCCCCCC |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCCCCCCC(O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(CCCCCCC)O |
Canonical SMILES
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CACTVS |
3.385 |
CCCCCCC[C@@H](O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H]1O)O[C@H](O)CCCCCCC |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCCCCCC[C@@H](O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O[C@@H](CCCCCCC)O |
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IUPAC InChI | InChI=1S/C25H53O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,18+,19+,20-,21-,22-,23-,24+,25-/m1/s1 |
IUPAC InChI key | YMIVTWICVQDVIN-OZVNAFTMSA-N |
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wwPDB Information |
Atom count
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100 (47 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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2018-07-30
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Last modified at
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2018-11-23
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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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