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BEO : Summary
Code
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BEO
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One-letter code
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X
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Molecule name
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BUTENOIC ACID
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Systematic names
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Formula
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C4 H6 O2
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Formal charge
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0
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Molecular weight
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86.089 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=C/C |
SMILES
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CACTVS |
3.341 |
CC=CC(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC=CC(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
C/C=C/C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC=CC(=O)O |
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IUPAC InChI | InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ |
IUPAC InChI key | LDHQCZJRKDOVOX-NSCUHMNNSA-N |
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wwPDB Information |
Atom count
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12 (6 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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