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ICT : Summary
Code
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ICT
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One-letter code
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X
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Molecule name
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ISOCITRIC ACID
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Systematic names
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Formula
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C6 H8 O7
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Formal charge
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0
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Molecular weight
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192.124 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)C(CC(=O)O)C(O)C(=O)O |
SMILES
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CACTVS |
3.341 |
O[CH]([CH](CC(O)=O)C(O)=O)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(C(C(C(=O)O)O)C(=O)O)C(=O)O |
Canonical SMILES
|
CACTVS |
3.341 |
O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C([C@@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O |
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IUPAC InChI | InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1 |
IUPAC InChI key | ODBLHEXUDAPZAU-ZAFYKAAXSA-N |
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wwPDB Information |
Atom count
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21 (13 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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1999-07-08
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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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