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ZZA : Summary
Code
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ZZA
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One-letter code
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X
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Molecule name
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1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
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Systematic names
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Formula
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C10 H8 N2 O2
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Formal charge
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0
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Molecular weight
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188.183 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)c1cn(nc1)c2ccccc2 |
SMILES
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CACTVS |
3.341 |
OC(=O)c1cnn(c1)c2ccccc2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)n2cc(cn2)C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
OC(=O)c1cnn(c1)c2ccccc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)n2cc(cn2)C(=O)O |
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IUPAC InChI | InChI=1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14) |
IUPAC InChI key | ZROILLPDIUNLSE-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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22 (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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2007-09-27
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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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