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| Ligand ID | T0F |
| InChI | InChI=1S/C24H20ClF2N5O/c1-31-22(33)18-12-32(21-16(6-4-10-29-21)15-5-2-3-7-19(15)25)13-24(18,30-23(31)28)17-11-14(26)8-9-20(17)27/h2-11,18H,12-13H2,1H3,(H2,28,30)/t18-,24+/m0/s1 |
| InChIKey | FCCKGIKLSVNPII-MHECFPHRSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CN1C(=O)C2CN(CC2(NC1=N)c3cc(ccc3F)F)c4c(cccn4)c5ccccc5Cl | | OpenEye OEToolkits 2.0.7 | [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3c(cccn3)c4ccccc4Cl)c5cc(ccc5F)F | | CACTVS 3.385 | CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncccc3c4ccccc4Cl)c5cc(F)ccc5F | | ACDLabs 12.01 | Clc1ccccc1c1cccnc1N1CC2(NC(=N)N(C)C(=O)C2C1)c1cc(F)ccc1F | | CACTVS 3.385 | CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncccc3c4ccccc4Cl)c5cc(F)ccc5F |
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| Formula | C24 H20 Cl F2 N5 O |
| Name | (2E,4aR,7aS)-6-[(3M)-3-(2-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 | 8tyf Chain A Residue 503
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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