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LUR : Summary
Code
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LUR
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One-letter code
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X
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Molecule name
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{2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid
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Synonyms
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Lumiracoxib
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Systematic names
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Formula
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C15 H13 Cl F N O2
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Formal charge
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0
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Molecular weight
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293.721 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc2cccc(F)c2Nc1ccc(cc1CC(=O)O)C |
SMILES
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CACTVS |
3.370 |
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)F |
Canonical SMILES
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CACTVS |
3.370 |
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)F |
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IUPAC InChI | InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20) |
IUPAC InChI key | KHPKQFYUPIUARC-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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33 (20 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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2012-12-26
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Last modified at
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2021-03-01
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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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