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K3C : Summary
Code
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K3C
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One-letter code
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X
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Molecule name
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2-phenylcyclohexa-2,5-diene-1,4-dione
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Systematic names
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Formula
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C12 H8 O2
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Formal charge
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0
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Molecular weight
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184.191 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
O=C1C=CC(=O)C(=C1)c2ccccc2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)C2=CC(=O)C=CC2=O |
Canonical SMILES
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CACTVS |
3.385 |
O=C1C=CC(=O)C(=C1)c2ccccc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)C2=CC(=O)C=CC2=O |
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IUPAC InChI | InChI=1S/C12H8O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H |
IUPAC InChI key | RLQZIECDMISZHS-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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2022-09-06
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Last modified at
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2023-06-30
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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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