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0V7 : Summary
Code
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0V7
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One-letter code
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X
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Molecule name
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2-[(3-fluorobenzyl)amino]ethanesulfonic acid
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Systematic names
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Formula
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C9 H12 F N O3 S
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Formal charge
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0
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Molecular weight
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233.26 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Fc1cc(ccc1)CNCCS(=O)(=O)O |
SMILES
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CACTVS |
3.370 |
O[S](=O)(=O)CCNCc1cccc(F)c1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(cc(c1)F)CNCCS(=O)(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
O[S](=O)(=O)CCNCc1cccc(F)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(cc(c1)F)CNCCS(=O)(=O)O |
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IUPAC InChI | InChI=1S/C9H12FNO3S/c10-9-3-1-2-8(6-9)7-11-4-5-15(12,13)14/h1-3,6,11H,4-5,7H2,(H,12,13,14) |
IUPAC InChI key | YAVXRLCPJYFRHJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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27 (15 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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2012-07-02
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Last modified at
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2012-10-26
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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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