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BUE : Summary
Code
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BUE
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One-letter code
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X
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Molecule name
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NerylNeryl pyrophosphate
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Systematic names
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Formula
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C20 H36 O7 P2
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Formal charge
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0
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Molecular weight
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450.443 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C |
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IUPAC InChI | InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23) |
IUPAC InChI key | OINNEUNVOZHBOX-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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65 (29 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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2017-10-13
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Last modified at
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2018-02-02
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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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