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SX2 : Summary
Code
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SX2
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One-letter code
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X
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Molecule name
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4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid
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Systematic names
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Formula
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C9 H9 Br N2 O3
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Formal charge
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0
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Molecular weight
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273.083 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(Nc1ncc(Br)cc1)CCC(=O)O |
SMILES
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CACTVS |
3.341 |
OC(=O)CCC(=O)Nc1ccc(Br)cn1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ncc1Br)NC(=O)CCC(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
OC(=O)CCC(=O)Nc1ccc(Br)cn1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ncc1Br)NC(=O)CCC(=O)O |
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IUPAC InChI | InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13) |
IUPAC InChI key | XFYYQDHEDOXWGA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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24 (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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2008-03-13
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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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