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S3P : Summary
Code
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S3P
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One-letter code
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X
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Molecule name
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SHIKIMATE-3-PHOSPHATE
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Systematic names
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Formula
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C7 H11 O8 P
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Formal charge
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0
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Molecular weight
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254.131 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)C1=CC(OP(=O)(O)O)C(O)C(O)C1 |
SMILES
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CACTVS |
3.341 |
O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O |
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IUPAC InChI | InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1 |
IUPAC InChI key | QYOJSKGCWNAKGW-PBXRRBTRSA-N |
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wwPDB Information |
Atom count
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27 (16 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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2000-11-16
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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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