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NFL : Summary
Code
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NFL
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One-letter code
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X
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Molecule name
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2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}NICOTINIC ACID
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Synonyms
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2-[(3-TRIFLUOROMETHYL)PHENYL]AMINO-3-PYRIDINE-CARBOXYLIC ACID
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Systematic names
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Formula
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C13 H9 F3 N2 O2
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Formal charge
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0
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Molecular weight
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282.218 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
FC(F)(F)c1cc(ccc1)Nc2ncccc2C(=O)O |
SMILES
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CACTVS |
3.341 |
OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.341 |
OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F |
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IUPAC InChI | InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) |
IUPAC InChI key | JZFPYUNJRRFVQU-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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29 (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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2004-05-26
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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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