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J01 : Summary
Code 
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J01
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One-letter code 
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X
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Molecule name 
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(2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID
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Synonyms 
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CLAVULANIC ACID
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Systematic names 
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Formula 
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C8 H9 N O5
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Formal charge 
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0
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Molecular weight 
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199.161 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C2N1C(C(/OC1C2)=C/CO)C(=O)O |
SMILES
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CACTVS |
3.341 |
OCC=C1O[CH]2CC(=O)N2[CH]1C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C1C2N(C1=O)C(C(=CCO)O2)C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O |
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IUPAC InChI  | InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1 |
IUPAC InChI key  | HZZVJAQRINQKSD-PBFISZAISA-N |
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wwPDB Information |
Atom count 
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23 (14 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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2006-11-29
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Last modified at 
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2020-06-17
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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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