data_5JZ # _chem_comp.id 5JZ _chem_comp.name "N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H38 N8 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-04 _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 662.738 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5JZ _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 3HA8 _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 5JZ C4 C4 C 0 1 N N N -5.191 5.917 23.695 4.163 6.243 -1.307 C4 5JZ 1 5JZ C5 C5 C 0 1 Y N N 7.338 11.024 28.432 -9.296 0.661 2.761 C5 5JZ 2 5JZ C6 C6 C 0 1 Y N N 6.165 11.146 27.717 -8.085 0.163 3.206 C6 5JZ 3 5JZ C7 C7 C 0 1 Y N N 7.518 11.721 29.604 -9.580 0.687 1.409 C7 5JZ 4 5JZ C8 C8 C 0 1 Y N N 5.162 11.972 28.174 -7.158 -0.308 2.298 C8 5JZ 5 5JZ C10 C10 C 0 1 Y N N 2.367 12.114 29.569 -4.208 -1.439 -0.545 C10 5JZ 6 5JZ C13 C13 C 0 1 Y N N -4.366 9.641 28.840 5.815 -0.324 -0.637 C13 5JZ 7 5JZ C15 C15 C 0 1 Y N N -0.442 8.895 28.288 -0.274 -1.716 -2.793 C15 5JZ 8 5JZ C17 C17 C 0 1 N N N 6.668 13.314 31.325 -9.001 0.254 -0.974 C17 5JZ 9 5JZ C20 C20 C 0 1 N N N -5.695 9.144 26.790 5.595 2.168 -0.694 C20 5JZ 10 5JZ C21 C21 C 0 1 Y N N -5.250 10.070 27.873 5.900 0.883 0.032 C21 5JZ 11 5JZ C22 C22 C 0 1 Y N N 2.777 11.106 30.422 -4.525 -2.457 -1.454 C22 5JZ 12 5JZ C24 C24 C 0 1 Y N N 0.757 10.710 28.637 -2.003 -1.286 -1.482 C24 5JZ 13 5JZ C26 C26 C 0 1 Y N N -4.420 11.792 29.854 6.463 -1.477 1.362 C26 5JZ 14 5JZ C28 C28 C 0 1 Y N N 1.152 9.683 29.478 -2.328 -2.309 -2.393 C28 5JZ 15 5JZ C32 C32 C 0 1 N N N 0.160 15.475 26.118 -0.290 4.053 3.264 C32 5JZ 16 5JZ C2 C2 C 0 1 N N N -2.729 13.171 32.718 4.788 -3.965 1.548 C2 5JZ 17 5JZ C3 C3 C 0 1 N N N -1.632 12.636 30.629 6.975 -5.040 2.109 C3 5JZ 18 5JZ C9 C9 C 0 1 Y N N -5.714 11.366 27.902 6.264 0.913 1.365 C9 5JZ 19 5JZ C14 C14 C 0 1 Y N N 2.178 9.863 30.394 -3.603 -2.885 -2.363 C14 5JZ 20 5JZ C12 C12 C 0 1 Y N N -5.304 12.228 28.893 6.545 -0.264 2.032 C12 5JZ 21 5JZ C11 C11 C 0 1 Y N N 1.347 11.957 28.650 -2.942 -0.855 -0.563 C11 5JZ 22 5JZ C16 C16 C 0 1 N N N 6.184 14.729 31.109 -7.733 0.189 -1.824 C16 5JZ 23 5JZ C18 C18 C 0 1 N N N 4.820 14.783 30.455 -6.886 -1.004 -1.360 C18 5JZ 24 5JZ C19 C19 C 0 1 N N N -2.990 10.006 30.863 5.993 -2.816 -0.711 C19 5JZ 25 5JZ C1 C1 C 0 1 N N N -1.080 14.723 26.538 0.498 3.364 2.149 C1 5JZ 26 5JZ C23 C23 C 0 1 Y N N 6.512 12.543 30.061 -8.657 0.216 0.491 C23 5JZ 27 5JZ C25 C25 C 0 1 Y N N 5.339 12.667 29.351 -7.442 -0.281 0.937 C25 5JZ 28 5JZ C27 C27 C 0 1 Y N N -3.946 10.496 29.834 6.095 -1.504 0.026 C27 5JZ 29 5JZ C30 C30 C 0 1 Y N N -3.039 10.847 25.753 2.017 1.216 -0.861 C30 5JZ 30 5JZ C31 C31 C 0 1 Y N N -1.141 10.868 27.011 0.052 0.045 -1.109 C31 5JZ 31 5JZ C29 C29 C 0 1 Y N N -1.717 12.678 25.845 0.225 1.671 0.509 C29 5JZ 32 5JZ C36 C36 C 0 1 N N S -4.579 8.973 25.777 4.105 2.489 -0.558 C36 5JZ 33 5JZ C33 C33 C 0 1 N N N 3.009 13.443 29.606 -5.217 -0.982 0.429 C33 5JZ 34 5JZ C34 C34 C 0 1 N N N -5.114 8.185 24.617 3.823 3.834 -1.178 C34 5JZ 35 5JZ C35 C35 C 0 1 N N N -2.841 12.316 31.481 6.308 -3.849 1.418 C35 5JZ 36 5JZ N37 N37 N 0 1 Y N N 0.395 8.564 29.246 -1.230 -2.519 -3.160 N37 5JZ 37 5JZ N40 N40 N 0 1 Y N N -2.218 10.192 26.586 1.304 0.283 -1.484 N40 5JZ 38 5JZ N38 N38 N 0 1 Y N N -2.816 12.102 25.359 1.476 1.910 0.136 N38 5JZ 39 5JZ N39 N39 N 0 1 Y N N -0.828 12.124 26.673 -0.487 0.739 -0.113 N39 5JZ 40 5JZ N41 N41 N 0 1 N N N -4.769 6.858 24.701 4.438 4.936 -0.705 N41 5JZ 41 5JZ N42 N42 N 0 1 N N N -4.207 10.265 25.225 3.320 1.461 -1.245 N42 5JZ 42 5JZ N43 N43 N 0 1 Y N N -0.266 10.187 27.882 -0.694 -0.930 -1.760 N43 5JZ 43 5JZ N44 N44 N 0 1 N N N 4.359 13.530 29.885 -6.485 -0.756 0.031 N44 5JZ 44 5JZ O46 O46 O 0 1 N N N 2.310 14.425 29.404 -4.905 -0.809 1.592 O46 5JZ 45 5JZ O47 O47 O 0 1 N N N -5.758 8.690 23.705 3.042 3.924 -2.102 O47 5JZ 46 5JZ O48 O48 O 0 1 N N N -2.849 10.956 31.917 6.672 -3.831 0.033 O48 5JZ 47 5JZ O49 O49 O 0 1 N N N -4.047 12.712 30.830 6.749 -2.630 2.023 O49 5JZ 48 5JZ O45 O45 O 0 1 N N N -1.514 13.975 25.414 -0.325 2.377 1.524 O45 5JZ 49 5JZ H4 H4 H 0 1 N N N -5.299 6.434 22.730 4.436 6.222 -2.362 H4 5JZ 50 5JZ H4A H4A H 0 1 N N N -4.440 5.119 23.601 3.102 6.472 -1.210 H4A 5JZ 51 5JZ H4B H4B H 0 1 N N N -6.157 5.479 23.985 4.747 7.009 -0.796 H4B 5JZ 52 5JZ H5 H5 H 0 1 N N N 8.122 10.376 28.069 -10.022 1.027 3.472 H5 5JZ 53 5JZ H6 H6 H 0 1 N N N 6.033 10.594 26.798 -7.865 0.143 4.263 H6 5JZ 54 5JZ H7 H7 H 0 1 N N N 8.439 11.625 30.160 -10.528 1.076 1.067 H7 5JZ 55 5JZ H8 H8 H 0 1 N N N 4.244 12.074 27.614 -6.212 -0.697 2.644 H8 5JZ 56 5JZ H13 H13 H 0 1 N N N -4.000 8.625 28.818 5.526 -0.345 -1.677 H13 5JZ 57 5JZ H15 H15 H 0 1 N N N -1.180 8.226 27.872 0.708 -1.677 -3.240 H15 5JZ 58 5JZ H17 H17 H 0 1 N N N 7.728 13.329 31.619 -9.535 1.178 -1.194 H17 5JZ 59 5JZ H17A H17A H 0 0 N N N 6.076 12.840 32.122 -9.640 -0.596 -1.216 H17A 5JZ 60 5JZ H20 H20 H 0 1 N N N -5.947 8.166 27.225 6.182 2.978 -0.261 H20 5JZ 61 5JZ H20A H20A H 0 0 N N N -6.581 9.564 26.291 5.849 2.059 -1.748 H20A 5JZ 62 5JZ H22 H22 H 0 1 N N N 3.578 11.294 31.121 -5.507 -2.906 -1.436 H22 5JZ 63 5JZ H32 H32 H 0 1 N N N 0.129 15.658 25.034 -0.595 3.313 4.004 H32 5JZ 64 5JZ H32A H32A H 0 0 N N N 0.204 16.436 26.651 0.338 4.806 3.741 H32A 5JZ 65 5JZ H32B H32B H 0 0 N N N 1.051 14.879 26.364 -1.174 4.531 2.843 H32B 5JZ 66 5JZ H2 H2 H 0 1 N N N -2.702 12.526 33.609 4.513 -3.972 2.603 H2 5JZ 67 5JZ H2A H2A H 0 1 N N N -1.806 13.767 32.669 4.315 -3.115 1.055 H2A 5JZ 68 5JZ H2B H2B H 0 1 N N N -3.598 13.843 32.779 4.453 -4.890 1.079 H2B 5JZ 69 5JZ H3 H3 H 0 1 N N N -1.936 12.714 29.575 6.641 -5.966 1.640 H3 5JZ 70 5JZ H3A H3A H 0 1 N N N -1.196 13.591 30.956 8.057 -4.955 2.016 H3A 5JZ 71 5JZ H3B H3B H 0 1 N N N -0.885 11.835 30.737 6.701 -5.048 3.164 H3B 5JZ 72 5JZ H9 H9 H 0 1 N N N -6.403 11.707 27.144 6.328 1.857 1.887 H9 5JZ 73 5JZ H14 H14 H 0 1 N N N 2.493 9.068 31.054 -3.857 -3.670 -3.060 H14 5JZ 74 5JZ H12 H12 H 0 1 N N N -5.674 13.242 28.917 6.828 -0.240 3.073 H12 5JZ 75 5JZ H11 H11 H 0 1 N N N 1.034 12.753 27.990 -2.696 -0.070 0.137 H11 5JZ 76 5JZ H16 H16 H 0 1 N N N 6.121 15.229 32.087 -8.002 0.060 -2.872 H16 5JZ 77 5JZ H16A H16A H 0 0 N N N 6.898 15.229 30.438 -7.163 1.110 -1.702 H16A 5JZ 78 5JZ H18 H18 H 0 1 N N N 4.094 15.086 31.224 -7.475 -1.919 -1.417 H18 5JZ 79 5JZ H18A H18A H 0 0 N N N 4.907 15.490 29.617 -6.000 -1.094 -1.989 H18A 5JZ 80 5JZ H19 H19 H 0 1 N N N -3.366 9.060 31.281 4.943 -3.089 -0.825 H19 5JZ 81 5JZ H19A H19A H 0 0 N N N -2.008 9.855 30.390 6.452 -2.717 -1.695 H19A 5JZ 82 5JZ H1 H1 H 0 1 N N N -0.852 14.051 27.378 0.803 4.104 1.409 H1 5JZ 83 5JZ H1A H1A H 0 1 N N N -1.865 15.418 26.871 1.382 2.886 2.570 H1A 5JZ 84 5JZ H36 H36 H 0 1 N N N -3.726 8.486 26.272 3.832 2.511 0.497 H36 5JZ 85 5JZ HN41 HN41 H 0 0 N N N -4.217 6.540 25.472 5.062 4.864 0.034 HN41 5JZ 86 5JZ HN42 HN42 H 0 0 N N N -4.962 10.895 25.405 3.715 0.952 -1.970 HN42 5JZ 87 # 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 5JZ C4 N41 SING N N 1 5JZ C5 C6 DOUB Y N 2 5JZ C5 C7 SING Y N 3 5JZ C6 C8 SING Y N 4 5JZ C7 C23 DOUB Y N 5 5JZ C8 C25 DOUB Y N 6 5JZ C10 C22 DOUB Y N 7 5JZ C10 C11 SING Y N 8 5JZ C10 C33 SING N N 9 5JZ C13 C21 DOUB Y N 10 5JZ C13 C27 SING Y N 11 5JZ C15 N37 DOUB Y N 12 5JZ C15 N43 SING Y N 13 5JZ C17 C16 SING N N 14 5JZ C17 C23 SING N N 15 5JZ C20 C21 SING N N 16 5JZ C20 C36 SING N N 17 5JZ C21 C9 SING Y N 18 5JZ C22 C14 SING Y N 19 5JZ C24 C28 SING Y N 20 5JZ C24 C11 DOUB Y N 21 5JZ C24 N43 SING Y N 22 5JZ C26 C12 SING Y N 23 5JZ C26 C27 DOUB Y N 24 5JZ C26 O49 SING N N 25 5JZ C28 C14 DOUB Y N 26 5JZ C28 N37 SING Y N 27 5JZ C32 C1 SING N N 28 5JZ C2 C35 SING N N 29 5JZ C3 C35 SING N N 30 5JZ C9 C12 DOUB Y N 31 5JZ C16 C18 SING N N 32 5JZ C18 N44 SING N N 33 5JZ C19 C27 SING N N 34 5JZ C19 O48 SING N N 35 5JZ C1 O45 SING N N 36 5JZ C23 C25 SING Y N 37 5JZ C25 N44 SING N N 38 5JZ C30 N40 DOUB Y N 39 5JZ C30 N38 SING Y N 40 5JZ C30 N42 SING N N 41 5JZ C31 N40 SING Y N 42 5JZ C31 N39 DOUB Y N 43 5JZ C31 N43 SING Y N 44 5JZ C29 N38 DOUB Y N 45 5JZ C29 N39 SING Y N 46 5JZ C29 O45 SING N N 47 5JZ C36 C34 SING N N 48 5JZ C36 N42 SING N N 49 5JZ C33 N44 SING N N 50 5JZ C33 O46 DOUB N N 51 5JZ C34 N41 SING N N 52 5JZ C34 O47 DOUB N N 53 5JZ C35 O48 SING N N 54 5JZ C35 O49 SING N N 55 5JZ C4 H4 SING N N 56 5JZ C4 H4A SING N N 57 5JZ C4 H4B SING N N 58 5JZ C5 H5 SING N N 59 5JZ C6 H6 SING N N 60 5JZ C7 H7 SING N N 61 5JZ C8 H8 SING N N 62 5JZ C13 H13 SING N N 63 5JZ C15 H15 SING N N 64 5JZ C17 H17 SING N N 65 5JZ C17 H17A SING N N 66 5JZ C20 H20 SING N N 67 5JZ C20 H20A SING N N 68 5JZ C22 H22 SING N N 69 5JZ C32 H32 SING N N 70 5JZ C32 H32A SING N N 71 5JZ C32 H32B SING N N 72 5JZ C2 H2 SING N N 73 5JZ C2 H2A SING N N 74 5JZ C2 H2B SING N N 75 5JZ C3 H3 SING N N 76 5JZ C3 H3A SING N N 77 5JZ C3 H3B SING N N 78 5JZ C9 H9 SING N N 79 5JZ C14 H14 SING N N 80 5JZ C12 H12 SING N N 81 5JZ C11 H11 SING N N 82 5JZ C16 H16 SING N N 83 5JZ C16 H16A SING N N 84 5JZ C18 H18 SING N N 85 5JZ C18 H18A SING N N 86 5JZ C19 H19 SING N N 87 5JZ C19 H19A SING N N 88 5JZ C1 H1 SING N N 89 5JZ C1 H1A SING N N 90 5JZ C36 H36 SING N N 91 5JZ N41 HN41 SING N N 92 5JZ N42 HN42 SING N N 93 # 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 5JZ SMILES ACDLabs 10.04 "O=C(N2c1ccccc1CCC2)c3ccc4ncn(c4c3)c5nc(nc(OCC)n5)NC(C(=O)NC)Cc6ccc7OC(OCc7c6)(C)C" 5JZ SMILES_CANONICAL CACTVS 3.341 "CCOc1nc(N[C@@H](Cc2ccc3OC(C)(C)OCc3c2)C(=O)NC)nc(n1)n4cnc5ccc(cc45)C(=O)N6CCCc7ccccc67" 5JZ SMILES CACTVS 3.341 "CCOc1nc(N[CH](Cc2ccc3OC(C)(C)OCc3c2)C(=O)NC)nc(n1)n4cnc5ccc(cc45)C(=O)N6CCCc7ccccc67" 5JZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOc1nc(nc(n1)n2cnc3c2cc(cc3)C(=O)N4CCCc5c4cccc5)N[C@@H](Cc6ccc7c(c6)COC(O7)(C)C)C(=O)NC" 5JZ SMILES "OpenEye OEToolkits" 1.5.0 "CCOc1nc(nc(n1)n2cnc3c2cc(cc3)C(=O)N4CCCc5c4cccc5)NC(Cc6ccc7c(c6)COC(O7)(C)C)C(=O)NC" 5JZ InChI InChI 1.03 ;InChI=1S/C36H38N8O5/c1-5-47-35-41-33(39-27(31(45)37-4)18-22-12-15-30-25(17-22)20-48-36(2,3)49-30)40-34(42-35)44-21-38-26-14-13-24(19-29(26)44)32(46)43-16-8-10-23-9-6-7-11-28(23)43/h6-7,9,11-15,17,19,21,27H,5,8,10,16,18,20H2,1-4H3,(H,37,45)(H,39,40,41,42)/t27-/m0/s1 ; 5JZ InChIKey InChI 1.03 IIOQBYZRVQSNSJ-MHZLTWQESA-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 5JZ "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide" 5JZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[4-[6-(3,4-dihydro-2H-quinolin-1-ylcarbonyl)benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5JZ "Create component" 2009-05-04 RCSB 5JZ "Modify aromatic_flag" 2011-06-04 RCSB 5JZ "Modify descriptor" 2011-06-04 RCSB #