0C9
2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
Created: | 2011-12-02 |
Last modified: | 2011-12-02 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 40 |
Chiral Atom Count | 0 |
Bond Count | 42 |
Aromatic Bond Count | 18 |
Chemical Component Summary | |
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Name | 2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid |
Systematic Name (OpenEye OEToolkits) | 2-[[2-[(4-carboxyphenyl)amino]pyrimidin-4-yl]amino]benzoic acid |
Formula | C18 H14 N4 O4 |
Molecular Weight | 350.328 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)c1ccccc1Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3 |
SMILES | CACTVS | 3.370 | OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(O)=O)n2)cc1 |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)C(=O)O)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O |
Canonical SMILES | CACTVS | 3.370 | OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(O)=O)n2)cc1 |
Canonical SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)C(=O)O)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C18H14N4O4/c23-16(24)11-5-7-12(8-6-11)20-18-19-10-9-15(22-18)21-14-4-2-1-3-13(14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22) |
InChIKey | InChI | 1.03 | UIAQHDUGAOFVJM-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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Pharos | CHEMBL2170592 |
PubChem | 698343 |
ChEMBL | CHEMBL2170592 |