Structure of PDB 4ra5 Chain A Binding Site BS01 |
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| Ligand ID | 3L0 |
| InChI | InChI=1S/C23H27N5O2/c1-15-22(29)25-24-21-12-30-20-10-17(16-8-6-5-7-9-16)18(11-19(20)28(15)21)27(4)23(2)13-26(3)14-23/h5-11,15H,12-14H2,1-4H3,(H,25,29)/t15-/m1/s1 |
| InChIKey | RGCJJZQGWXZHJQ-OAHLLOKOSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | C[CH]1N2C(=NNC1=O)COc3cc(c4ccccc4)c(cc23)N(C)C5(C)CN(C)C5 | | CACTVS 3.385 | C[C@H]1N2C(=NNC1=O)COc3cc(c4ccccc4)c(cc23)N(C)C5(C)CN(C)C5 | | ACDLabs 12.01 | O=C5NN=C1N(c4c(OC1)cc(c2ccccc2)c(N(C3(C)CN(C)C3)C)c4)C5C | | OpenEye OEToolkits 1.7.6 | CC1C(=O)NN=C2N1c3cc(c(cc3OC2)c4ccccc4)N(C)C5(CN(C5)C)C | | OpenEye OEToolkits 1.7.6 | C[C@@H]1C(=O)NN=C2N1c3cc(c(cc3OC2)c4ccccc4)N(C)C5(CN(C5)C)C |
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| Formula | C23 H27 N5 O2 |
| Name | (1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one;
(6-[(1,3-Dimethyl-azetidin-3-yl)-methyl-amino]-4(R)-methyl-7-phenyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one) |
| ChEMBL | CHEMBL3355117 |
| DrugBank | |
| ZINC | ZINC000209588199
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| PDB chain | 4ra5 Chain A Residue 801
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