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 
# 
