Structure of PDB 7gqu Chain A Binding Site BS03 |
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| Ligand ID | X1L |
| InChI | InChI=1S/C20H23F2N3O4S/c1-20(21,22)19-23-12-15(18(25-19)29-14-6-4-3-5-7-14)17(26)24-16(13-8-9-13)10-11-30(2,27)28/h3-7,12-13,16H,8-11H2,1-2H3,(H,24,26) |
| InChIKey | DBNMEVJJGIPVCE-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CC(F)(F)c1ncc(C(=O)N[C@@H](CC[S](C)(=O)=O)C2CC2)c(Oc3ccccc3)n1 | | OpenEye OEToolkits 2.0.7 | CC(c1ncc(c(n1)Oc2ccccc2)C(=O)NC(CCS(=O)(=O)C)C3CC3)(F)F | | ACDLabs 12.01 | FC(C)(F)c1nc(Oc2ccccc2)c(cn1)C(=O)NC(CCS(C)(=O)=O)C1CC1 | | OpenEye OEToolkits 2.0.7 | CC(c1ncc(c(n1)Oc2ccccc2)C(=O)N[C@H](CCS(=O)(=O)C)C3CC3)(F)F | | CACTVS 3.385 | CC(F)(F)c1ncc(C(=O)N[CH](CC[S](C)(=O)=O)C2CC2)c(Oc3ccccc3)n1 |
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| Formula | C20 H23 F2 N3 O4 S |
| Name | N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide |
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| PDB chain | 7gqu Chain A Residue 1002
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