Structure of PDB 9c1r Chain A Binding Site BS01 |
|
|
|
| Ligand ID | A1ATS |
| InChI | InChI=1S/C30H23F3N10O2/c1-40-10-6-23(39-40)17-12-19(13-17)42(28-25-5-8-36-41(25)11-9-34-28)26-15-21(32)24(14-22(26)33)38-29(44)20-4-7-37-43(30(20)45)27-3-2-18(31)16-35-27/h2-11,14-17,19H,12-13H2,1H3,(H,38,44)/t17-,19? |
| InChIKey | JZBISQRYUUZSEV-VYOWRKJJSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | Cn1ccc(n1)C2CC(C2)N(c3cc(c(cc3F)NC(=O)C4=CC=NN(C4=O)c5ccc(cn5)F)F)c6c7ccnn7ccn6 | | CACTVS 3.385 | Cn1ccc(n1)[CH]2C[CH](C2)N(c3cc(F)c(NC(=O)C4=CC=NN(C4=O)c5ccc(F)cn5)cc3F)c6nccn7nccc67 | | ACDLabs 12.01 | Cn1ccc(n1)C1CC(C1)N(c1nccn2nccc21)c1cc(F)c(cc1F)NC(=O)C1=CC=NN(c2ncc(F)cc2)C1=O | | CACTVS 3.385 | Cn1ccc(n1)[C@@H]2C[C@H](C2)N(c3cc(F)c(NC(=O)C4=CC=NN(C4=O)c5ccc(F)cn5)cc3F)c6nccn7nccc67 |
|
| Formula | C30 H23 F3 N10 O2 |
| Name | N-(2,5-difluoro-4-{[(1s,3S)-3-(1-methyl-1H-pyrazol-3-yl)cyclobutyl][(8R)-pyrazolo[1,5-a]pyrazin-4-yl]amino}phenyl)-2-(5-fluoropyridin-2-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
|
| PDB chain | 9c1r Chain A Residue 1402
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
|
|
