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0C3 : Summary
Code ![](/pdbe/static/images/help.png)
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0C3
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C18 H13 F3 N4 O2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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374.317 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
FC(F)(F)c1ccccc1Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3 |
SMILES
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CACTVS |
3.370 |
OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(c(c1)C(F)(F)F)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(c(c1)C(F)(F)F)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H13F3N4O2/c19-18(20,21)13-3-1-2-4-14(13)24-15-9-10-22-17(25-15)23-12-7-5-11(6-8-12)16(26)27/h1-10H,(H,26,27)(H2,22,23,24,25) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QFNWNXOHCUAEBM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (27 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2011-11-29
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Last modified at ![](/pdbe/static/images/help.png)
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2012-01-20
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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