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23N : Summary
Code
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23N
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One-letter code
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X
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Molecule name
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(2R)-2-benzyl-3-nitropropanoic acid
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Systematic names
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Formula
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C10 H11 N O4
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Formal charge
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0
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Molecular weight
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209.199 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
[O-][N+](=O)CC(C(=O)O)Cc1ccccc1 |
SMILES
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CACTVS |
3.341 |
OC(=O)[CH](Cc1ccccc1)C[N+]([O-])=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)CC(C[N+](=O)[O-])C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
OC(=O)[C@H](Cc1ccccc1)C[N+]([O-])=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C[C@H](C[N+](=O)[O-])C(=O)O |
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IUPAC InChI | InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1 |
IUPAC InChI key | GCXOTBPCUQHSAO-SECBINFHSA-N |
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wwPDB Information |
Atom count
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26 (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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2007-10-03
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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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