NHI
4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid
Created: | 2012-01-24 |
Last modified: | 2012-01-24 |
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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 | 4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid |
Systematic Name (OpenEye OEToolkits) | 4-[[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)c1ccc(cc1)Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3 |
SMILES | CACTVS | 3.370 | OC(=O)c1ccc(Nc2ccnc(Nc3ccc(cc3)C(O)=O)n2)cc1 |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)O)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O |
Canonical SMILES | CACTVS | 3.370 | OC(=O)c1ccc(Nc2ccnc(Nc3ccc(cc3)C(O)=O)n2)cc1 |
Canonical SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)O)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C18H14N4O4/c23-16(24)11-1-5-13(6-2-11)20-15-9-10-19-18(22-15)21-14-7-3-12(4-8-14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22) |
InChIKey | InChI | 1.03 | PZRUXYWYONKHDD-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 779302 |
ChEMBL | CHEMBL2170598 |