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| Ligand ID | SKC |
| InChI | InChI=1S/C24H20ClF2N5O/c1-31-22(33)19-12-32(21-17(3-2-10-29-21)14-4-6-15(25)7-5-14)13-24(19,30-23(31)28)18-11-16(26)8-9-20(18)27/h2-11,19H,12-13H2,1H3,(H2,28,30)/t19-,24+/m0/s1 |
| InChIKey | JZQJSLYBFWXABF-YADARESESA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncccc3c4ccc(Cl)cc4)c5cc(F)ccc5F | | OpenEye OEToolkits 2.0.7 | CN1C(=O)C2CN(CC2(NC1=N)c3cc(ccc3F)F)c4c(cccn4)c5ccc(cc5)Cl | | ACDLabs 12.01 | Clc1ccc(cc1)c1cccnc1N1CC2(NC(=N)N(C)C(=O)C2C1)c1cc(F)ccc1F | | OpenEye OEToolkits 2.0.7 | [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3c(cccn3)c4ccc(cc4)Cl)c5cc(ccc5F)F | | CACTVS 3.385 | CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncccc3c4ccc(Cl)cc4)c5cc(F)ccc5F |
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| Formula | C24 H20 Cl F2 N5 O |
| Name | (2E,4aR,7aS)-6-[3-(4-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8tyg Chain A Residue 501
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