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XEV : Summary
Code
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XEV
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One-letter code
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X
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Molecule name
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3-(3-methoxyphenyl)benzoic acid
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Systematic names
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Formula
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C14 H12 O3
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Formal charge
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0
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Molecular weight
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228.243 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COc1cccc(c1)c2cccc(c2)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
COc1cccc(c1)c2cccc(c2)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
COc1cccc(c1)c2cccc(c2)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
COc1cccc(c1)c2cccc(c2)C(=O)O |
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IUPAC InChI | InChI=1S/C14H12O3/c1-17-13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(15)16/h2-9H,1H3,(H,15,16) |
IUPAC InChI key | JFPVSZXZHHOWMI-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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29 (17 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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2017-07-27
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Last modified at
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2018-01-05
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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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