| PDB CCD ID: | KR1 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C22 H20 F N5 O3 |
| InChI: | InChI=1S/C22H20FN5O3/c1-11(2)18-19(20(29)15-5-12(3)4-13(6-15)9-24)28(22(31)27-21(18)30)10-14-7-16(23)26-17(25)8-14/h4-8,11H,10H2,1-3H3,(H2,25,26)(H,27,30,31) |
| InChIKey: | SORPAQIMHXALKW-UHFFFAOYSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.352 | CC(C)C1=C(N(Cc2cc(N)nc(F)c2)C(=O)NC1=O)C(=O)c3cc(C)cc(c3)C#N | | OpenEye OEToolkits 1.7.0 | Cc1cc(cc(c1)C(=O)C2=C(C(=O)NC(=O)N2Cc3cc(nc(c3)F)N)C(C)C)C#N |
|
| Name: | 3-({3-[(2-amino-6-fluoropyridin-4-yl)methyl]-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}carbonyl)-5-methylbenzonitrile |
| ChEMBL: | CHEMBL1081651 |
| ZINC: | ZINC000049036301 |
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