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3LD : Summary
Code
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3LD
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One-letter code
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X
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Molecule name
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3-hydroxy-6-(2-phenylethyl)pyridazin-4(1H)-one
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Systematic names
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Formula
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C12 H12 N2 O2
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Formal charge
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0
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Molecular weight
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216.236 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1C=C(NN=C1O)CCc2ccccc2 |
SMILES
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CACTVS |
3.370 |
OC1=NNC(=CC1=O)CCc2ccccc2 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)CCC2=CC(=O)C(=NN2)O |
Canonical SMILES
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CACTVS |
3.370 |
OC1=NNC(=CC1=O)CCc2ccccc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)CCC2=CC(=O)C(=NN2)O |
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IUPAC InChI | InChI=1S/C12H12N2O2/c15-11-8-10(13-14-12(11)16)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,15)(H,14,16) |
IUPAC InChI key | LQVOQKJUHJKVFE-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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28 (16 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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2013-01-24
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Last modified at
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2013-05-24
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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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