data_MP6 # _chem_comp.id MP6 _chem_comp.name "4-(2-cyclopropylethylidene)-9-(1H-pyrazol-4-yl)-6-{[(1R)-1,2,2-trimethylpropyl]amino}benzo[c][1,6]naphthyridin-1(4H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H29 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 427.541 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MP6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3NAY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal MP6 C C C 0 1 Y N N 11.432 -39.436 21.204 -0.261 -1.304 0.173 C MP6 1 MP6 N N N 0 1 Y N N 12.358 -39.095 20.232 -1.236 -0.418 0.252 N MP6 2 MP6 O O O 0 1 N N N 16.308 -39.578 22.954 1.594 3.323 0.136 O MP6 3 MP6 C1 C1 C 0 1 Y N N 11.895 -39.883 22.495 1.094 -0.901 0.093 C1 MP6 4 MP6 C2 C2 C 0 1 Y N N 13.347 -39.914 22.780 1.396 0.485 0.098 C2 MP6 5 MP6 C3 C3 C 0 1 Y N N 13.780 -40.426 24.056 2.720 0.908 0.020 C3 MP6 6 MP6 C4 C4 C 0 1 Y N N 12.836 -40.906 24.969 3.732 -0.038 -0.063 C4 MP6 7 MP6 C5 C5 C 0 1 Y N N 11.453 -40.859 24.690 3.426 -1.406 -0.068 C5 MP6 8 MP6 C6 C6 C 0 1 Y N N 10.984 -40.338 23.468 2.135 -1.834 0.009 C6 MP6 9 MP6 C7 C7 C 0 1 Y N N 14.264 -39.460 21.759 0.275 1.419 0.187 C7 MP6 10 MP6 C8 C8 C 0 1 Y N N 13.717 -39.069 20.498 -1.025 0.893 0.261 C8 MP6 11 MP6 C9 C9 C 0 1 N N N 14.562 -38.602 19.400 -2.144 1.859 0.350 C9 MP6 12 MP6 C10 C10 C 0 1 N N N 15.918 -38.529 19.633 -1.819 3.290 0.355 C10 MP6 13 MP6 N11 N11 N 0 1 N N N 16.479 -38.823 20.875 -0.583 3.701 0.283 N11 MP6 14 MP6 C12 C12 C 0 1 N N N 15.752 -39.337 21.924 0.465 2.865 0.200 C12 MP6 15 MP6 N13 N13 N 0 1 N N N 10.049 -39.367 20.856 -0.568 -2.648 0.175 N13 MP6 16 MP6 C14 C14 C 0 1 N N R 9.636 -38.874 19.516 -1.965 -3.080 0.263 C14 MP6 17 MP6 C15 C15 C 0 1 N N N 9.081 -37.418 19.573 -2.391 -3.131 1.732 C15 MP6 18 MP6 C16 C16 C 0 1 N N N 8.881 -39.967 18.636 -2.108 -4.471 -0.358 C16 MP6 19 MP6 C17 C17 C 0 1 N N N 8.277 -39.374 17.354 -1.219 -5.461 0.398 C17 MP6 20 MP6 C18 C18 C 0 1 N N N 9.903 -41.034 18.188 -3.567 -4.923 -0.265 C18 MP6 21 MP6 C19 C19 C 0 1 N N N 7.771 -40.700 19.470 -1.682 -4.420 -1.826 C19 MP6 22 MP6 C20 C20 C 0 1 N N N 13.982 -38.328 18.121 -3.430 1.434 0.425 C20 MP6 23 MP6 C21 C21 C 0 1 N N N 13.485 -38.094 17.022 -4.540 2.429 0.646 C21 MP6 24 MP6 C22 C22 C 0 1 N N N 12.870 -37.728 15.743 -5.538 2.345 -0.511 C22 MP6 25 MP6 C23 C23 C 0 1 N N N 12.128 -38.703 14.904 -6.805 3.196 -0.414 C23 MP6 26 MP6 C24 C24 C 0 1 N N N 11.344 -37.790 15.763 -5.698 3.582 -1.397 C24 MP6 27 MP6 C25 C25 C 0 1 Y N N 13.299 -41.505 26.162 5.146 0.401 -0.146 C25 MP6 28 MP6 C26 C26 C 0 1 Y N N 12.564 -42.554 26.743 5.606 1.733 -0.152 C26 MP6 29 MP6 N27 N27 N 0 1 Y N N 13.277 -42.923 27.818 6.910 1.712 -0.236 N27 MP6 30 MP6 N28 N28 N 0 1 Y N N 14.450 -42.227 27.999 7.331 0.378 -0.287 N28 MP6 31 MP6 C29 C29 C 0 1 Y N N 14.467 -41.356 26.959 6.240 -0.412 -0.226 C29 MP6 32 MP6 H3 H3 H 0 1 N N N 14.831 -40.439 24.306 2.957 1.961 0.023 H3 MP6 33 MP6 H5 H5 H 0 1 N N N 10.747 -41.226 25.421 4.224 -2.130 -0.133 H5 MP6 34 MP6 H6 H6 H 0 1 N N N 9.922 -40.287 23.277 1.915 -2.891 0.004 H6 MP6 35 MP6 H10 H10 H 0 1 N N N 16.570 -38.233 18.824 -2.616 4.015 0.419 H10 MP6 36 MP6 HN13 HN13 H 0 0 N N N 9.700 -40.302 20.925 0.141 -3.307 0.118 HN13 MP6 37 MP6 H14 H14 H 0 1 N N N 10.531 -38.738 18.891 -2.598 -2.375 -0.275 H14 MP6 38 MP6 H15 H15 H 0 1 N N N 8.789 -37.097 18.562 -3.430 -3.453 1.798 H15 MP6 39 MP6 H15A H15A H 0 0 N N N 8.204 -37.386 20.236 -1.758 -3.836 2.270 H15A MP6 40 MP6 H15B H15B H 0 0 N N N 9.859 -36.744 19.962 -2.289 -2.140 2.174 H15B MP6 41 MP6 H17 H17 H 0 1 N N N 7.770 -40.168 16.786 -1.523 -5.497 1.444 H17 MP6 42 MP6 H17A H17A H 0 0 N N N 7.551 -38.591 17.619 -1.321 -6.452 -0.045 H17A MP6 43 MP6 H17B H17B H 0 0 N N N 9.078 -38.938 16.739 -0.180 -5.139 0.332 H17B MP6 44 MP6 H18 H18 H 0 1 N N N 9.395 -41.796 17.579 -4.201 -4.218 -0.803 H18 MP6 45 MP6 H18A H18A H 0 0 N N N 10.694 -40.556 17.592 -3.669 -5.914 -0.708 H18A MP6 46 MP6 H18B H18B H 0 0 N N N 10.348 -41.510 19.074 -3.871 -4.959 0.781 H18B MP6 47 MP6 H19 H19 H 0 1 N N N 7.269 -41.446 18.837 -0.643 -4.099 -1.892 H19 MP6 48 MP6 H19A H19A H 0 0 N N N 8.233 -41.202 20.333 -1.784 -5.411 -2.269 H19A MP6 49 MP6 H19B H19B H 0 0 N N N 7.034 -39.965 19.825 -2.316 -3.715 -2.364 H19B MP6 50 MP6 H20 H20 H 0 1 N N N 13.364 -37.562 18.565 -3.658 0.383 0.326 H20 MP6 51 MP6 H21 H21 H 0 1 N N N 14.452 -38.268 16.528 -5.050 2.202 1.583 H21 MP6 52 MP6 H21A H21A H 0 0 N N N 12.774 -38.924 17.147 -4.123 3.434 0.694 H21A MP6 53 MP6 H22 H22 H 0 1 N N N 13.677 -37.020 15.503 -5.623 1.368 -0.988 H22 MP6 54 MP6 H23 H23 H 0 1 N N N 12.116 -38.824 13.811 -7.724 2.781 -0.828 H23 MP6 55 MP6 H23A H23A H 0 0 N N N 12.170 -39.802 14.900 -6.928 3.817 0.474 H23A MP6 56 MP6 H24 H24 H 0 1 N N N 10.635 -37.990 16.580 -5.093 4.455 -1.156 H24 MP6 57 MP6 H24A H24A H 0 0 N N N 10.583 -37.035 15.517 -5.888 3.419 -2.458 H24A MP6 58 MP6 H26 H26 H 0 1 N N N 11.629 -42.972 26.399 4.988 2.617 -0.097 H26 MP6 59 MP6 HN28 HN28 H 0 0 N N N 15.129 -42.337 28.725 8.250 0.074 -0.352 HN28 MP6 60 MP6 H29 H29 H 0 1 N N N 15.258 -40.647 26.764 6.233 -1.492 -0.241 H29 MP6 61 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal MP6 C N DOUB Y N 1 MP6 C C1 SING Y N 2 MP6 C N13 SING N N 3 MP6 N C8 SING Y N 4 MP6 O C12 DOUB N N 5 MP6 C1 C2 DOUB Y N 6 MP6 C1 C6 SING Y N 7 MP6 C2 C3 SING Y N 8 MP6 C2 C7 SING Y N 9 MP6 C3 C4 DOUB Y N 10 MP6 C4 C5 SING Y N 11 MP6 C4 C25 SING Y N 12 MP6 C5 C6 DOUB Y N 13 MP6 C7 C8 DOUB Y N 14 MP6 C7 C12 SING N N 15 MP6 C8 C9 SING N N 16 MP6 C9 C10 SING N N 17 MP6 C9 C20 DOUB N N 18 MP6 C10 N11 DOUB N N 19 MP6 N11 C12 SING N N 20 MP6 N13 C14 SING N Z 21 MP6 C14 C15 SING N N 22 MP6 C14 C16 SING N N 23 MP6 C16 C17 SING N N 24 MP6 C16 C18 SING N N 25 MP6 C16 C19 SING N N 26 MP6 C20 C21 SING N N 27 MP6 C21 C22 SING N N 28 MP6 C22 C23 SING N N 29 MP6 C22 C24 SING N N 30 MP6 C23 C24 SING N N 31 MP6 C25 C26 SING Y N 32 MP6 C25 C29 DOUB Y N 33 MP6 C26 N27 DOUB Y N 34 MP6 N27 N28 SING Y N 35 MP6 N28 C29 SING Y N 36 MP6 C3 H3 SING N N 37 MP6 C5 H5 SING N N 38 MP6 C6 H6 SING N N 39 MP6 C10 H10 SING N N 40 MP6 N13 HN13 SING N N 41 MP6 C14 H14 SING N N 42 MP6 C15 H15 SING N N 43 MP6 C15 H15A SING N N 44 MP6 C15 H15B SING N N 45 MP6 C17 H17 SING N N 46 MP6 C17 H17A SING N N 47 MP6 C17 H17B SING N N 48 MP6 C18 H18 SING N N 49 MP6 C18 H18A SING N N 50 MP6 C18 H18B SING N N 51 MP6 C19 H19 SING N N 52 MP6 C19 H19A SING N N 53 MP6 C19 H19B SING N N 54 MP6 C20 H20 SING N N 55 MP6 C21 H21 SING N N 56 MP6 C21 H21A SING N N 57 MP6 C22 H22 SING N N 58 MP6 C23 H23 SING N N 59 MP6 C23 H23A SING N N 60 MP6 C24 H24 SING N N 61 MP6 C24 H24A SING N N 62 MP6 C26 H26 SING N N 63 MP6 N28 HN28 SING N N 64 MP6 C29 H29 SING N N 65 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor MP6 SMILES ACDLabs 12.01 "O=C4N=C\C(=C/CC1CC1)c5nc(c3ccc(c2cnnc2)cc3c45)NC(C)C(C)(C)C" MP6 SMILES_CANONICAL CACTVS 3.370 "C[C@@H](Nc1nc2\C(=C\CC3CC3)C=NC(=O)c2c4cc(ccc14)c5c[nH]nc5)C(C)(C)C" MP6 SMILES CACTVS 3.370 "C[CH](Nc1nc2C(=CCC3CC3)C=NC(=O)c2c4cc(ccc14)c5c[nH]nc5)C(C)(C)C" MP6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](C(C)(C)C)Nc1c2ccc(cc2c3c(n1)C(=CCC4CC4)C=NC3=O)c5c[nH]nc5" MP6 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C(C)(C)C)Nc1c2ccc(cc2c3c(n1)C(=CCC4CC4)C=NC3=O)c5c[nH]nc5" MP6 InChI InChI 1.03 "InChI=1S/C26H29N5O/c1-15(26(2,3)4)30-24-20-10-9-17(19-13-28-29-14-19)11-21(20)22-23(31-24)18(12-27-25(22)32)8-7-16-5-6-16/h8-16H,5-7H2,1-4H3,(H,28,29)(H,30,31)/b18-8+/t15-/m1/s1" MP6 InChIKey InChI 1.03 LURVNNDHOKNBEC-RIEVCORGSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier MP6 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2-cyclopropylethylidene)-6-{[(2R)-3,3-dimethylbutan-2-yl]amino}-9-(1H-pyrazol-4-yl)benzo[c][1,6]naphthyridin-1(4H)-one" MP6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-(2-cyclopropylethylidene)-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-9-(1H-pyrazol-4-yl)benzo[c][1,6]naphthyridin-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MP6 "Create component" 2010-06-08 RCSB MP6 "Modify aromatic_flag" 2011-06-04 RCSB MP6 "Modify descriptor" 2011-06-04 RCSB #