data_3OU # _chem_comp.id 3OU _chem_comp.name "6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-3,4-dihydroisoquinolin-1(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H36 N6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-30 _chem_comp.pdbx_modified_date 2014-12-19 _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 608.687 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3OU _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 4RFY _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 3OU C1 C1 C 0 1 N N N 21.593 5.631 1.218 -2.647 -3.624 0.293 C1 3OU 1 3OU C2 C2 C 0 1 N N N 22.810 5.914 0.532 -2.224 -2.778 -0.756 C2 3OU 2 3OU C3 C3 C 0 1 N N N 23.865 6.369 1.262 -0.891 -2.673 -1.035 C3 3OU 3 3OU C4 C4 C 0 1 N N N 23.706 6.522 2.676 0.032 -3.414 -0.265 C4 3OU 4 3OU C5 C5 C 0 1 N N N 22.502 6.233 3.301 -0.415 -4.220 0.739 C5 3OU 5 3OU N6 N6 N 0 1 N N N 21.457 5.788 2.566 -1.743 -4.318 1.009 N6 3OU 6 3OU C7 C7 C 0 1 N N N 20.141 5.491 3.212 -2.197 -5.192 2.095 C7 3OU 7 3OU O8 O8 O 0 1 N N N 20.662 5.224 0.520 -3.835 -3.723 0.555 O8 3OU 8 3OU N9 N9 N 0 1 N N N 22.776 5.718 -0.878 -3.162 -2.055 -1.504 N9 3OU 9 3OU C10 C10 C 0 1 Y N N 23.775 5.781 -1.827 -3.992 -1.141 -0.876 C10 3OU 10 3OU C11 C11 C 0 1 Y N N 23.505 5.357 -3.147 -3.797 -0.850 0.474 C11 3OU 11 3OU C12 C12 C 0 1 Y N N 24.501 5.452 -4.092 -4.616 0.057 1.090 C12 3OU 12 3OU C13 C13 C 0 1 Y N N 25.747 5.972 -3.691 -5.629 0.666 0.333 C13 3OU 13 3OU C14 C14 C 0 1 Y N N 25.940 6.396 -2.349 -5.766 0.327 -1.014 C14 3OU 14 3OU N15 N15 N 0 1 Y N N 24.957 6.284 -1.460 -4.958 -0.551 -1.568 N15 3OU 15 3OU C16 C16 C 0 1 N N N 26.895 6.150 -4.634 -6.536 1.651 0.953 C16 3OU 16 3OU O17 O17 O 0 1 N N N 27.971 5.682 -4.326 -6.839 1.544 2.126 O17 3OU 17 3OU N18 N18 N 0 1 N N N 26.783 6.905 -5.766 -7.029 2.668 0.220 N18 3OU 18 3OU C19 C19 C 0 1 N N N 27.984 7.079 -6.648 -8.027 3.593 0.782 C19 3OU 19 3OU C20 C20 C 0 1 N N N 27.625 7.633 -8.037 -7.547 5.028 0.537 C20 3OU 20 3OU O21 O21 O 0 1 N N N 26.691 8.716 -7.864 -7.239 5.192 -0.849 O21 3OU 21 3OU C22 C22 C 0 1 N N N 25.421 8.141 -7.554 -6.176 4.358 -1.315 C22 3OU 22 3OU C23 C23 C 0 1 N N N 25.483 7.569 -6.131 -6.581 2.891 -1.164 C23 3OU 23 3OU C24 C24 C 0 1 Y N N 24.880 6.981 3.478 1.486 -3.316 -0.549 C24 3OU 24 3OU C25 C25 C 0 1 Y N N 26.118 6.353 3.193 2.140 -4.356 -1.207 C25 3OU 25 3OU C26 C26 C 0 1 Y N N 27.286 6.689 3.865 3.493 -4.264 -1.471 C26 3OU 26 3OU C27 C27 C 0 1 Y N N 27.243 7.660 4.902 4.201 -3.142 -1.085 C27 3OU 27 3OU C28 C28 C 0 1 Y N N 26.030 8.306 5.179 3.556 -2.100 -0.429 C28 3OU 28 3OU C29 C29 C 0 1 Y N N 24.842 7.949 4.517 2.197 -2.183 -0.165 C29 3OU 29 3OU C30 C30 C 0 1 N N N 23.516 8.658 4.764 1.495 -1.052 0.541 C30 3OU 30 3OU N31 N31 N 0 1 N N N 25.920 9.268 6.229 4.277 -0.966 -0.040 N31 3OU 31 3OU C32 C32 C 0 1 N N N 26.033 10.698 5.844 4.908 -0.932 1.278 C32 3OU 32 3OU C33 C33 C 0 1 N N N 25.080 11.526 6.683 6.289 -0.287 1.204 C33 3OU 33 3OU C34 C34 C 0 1 N N N 25.748 8.855 7.516 4.383 0.075 -0.887 C34 3OU 34 3OU C35 C35 C 0 1 Y N N 25.501 9.884 8.563 5.275 1.199 -0.544 C35 3OU 35 3OU C36 C36 C 0 1 Y N N 25.128 11.200 8.138 6.205 1.035 0.486 C36 3OU 36 3OU C37 C37 C 0 1 Y N N 24.795 12.156 9.090 7.036 2.074 0.831 C37 3OU 37 3OU C38 C38 C 0 1 Y N N 24.766 11.790 10.469 6.960 3.283 0.144 C38 3OU 38 3OU C39 C39 C 0 1 Y N N 25.154 10.494 10.886 6.048 3.441 -0.897 C39 3OU 39 3OU C40 C40 C 0 1 Y N N 25.470 9.533 9.924 5.218 2.402 -1.248 C40 3OU 40 3OU N41 N41 N 0 1 N N N 24.442 12.743 11.474 7.797 4.335 0.497 N41 3OU 41 3OU C42 C42 C 0 1 N N N 23.757 14.029 11.103 7.720 5.608 -0.224 C42 3OU 42 3OU C43 C43 C 0 1 N N N 24.698 12.498 12.885 8.757 4.171 1.592 C43 3OU 43 3OU O44 O44 O 0 1 N N N 25.663 7.647 7.832 3.750 0.089 -1.925 O44 3OU 44 3OU O45 O45 O 0 1 N N N 22.841 8.179 5.958 1.543 -1.268 1.952 O45 3OU 45 3OU H1 H1 H 0 1 N N N 24.803 6.610 0.784 -0.548 -2.032 -1.833 H1 3OU 46 3OU H2 H2 H 0 1 N N N 22.399 6.362 4.368 0.293 -4.786 1.327 H2 3OU 47 3OU H3 H3 H 0 1 N N N 20.214 5.671 4.295 -3.283 -5.146 2.167 H3 3OU 48 3OU H4 H4 H 0 1 N N N 19.367 6.144 2.783 -1.888 -6.217 1.889 H4 3OU 49 3OU H5 H5 H 0 1 N N N 19.874 4.439 3.033 -1.756 -4.861 3.035 H5 3OU 50 3OU H6 H6 H 0 1 N N N 21.872 5.496 -1.243 -3.231 -2.194 -2.461 H6 3OU 51 3OU H7 H7 H 0 1 N N N 22.534 4.965 -3.410 -3.008 -1.337 1.028 H7 3OU 52 3OU H8 H8 H 0 1 N N N 24.332 5.137 -5.111 -4.485 0.299 2.134 H8 3OU 53 3OU H9 H9 H 0 1 N N N 26.890 6.812 -2.049 -6.543 0.789 -1.606 H9 3OU 54 3OU H10 H10 H 0 1 N N N 28.472 6.101 -6.774 -8.988 3.439 0.291 H10 3OU 55 3OU H11 H11 H 0 1 N N N 28.681 7.777 -6.160 -8.129 3.417 1.852 H11 3OU 56 3OU H12 H12 H 0 1 N N N 27.167 6.840 -8.647 -8.333 5.728 0.821 H12 3OU 57 3OU H13 H13 H 0 1 N N N 28.533 8.001 -8.537 -6.655 5.220 1.134 H13 3OU 58 3OU H14 H14 H 0 1 N N N 24.640 8.913 -7.610 -5.975 4.575 -2.364 H14 3OU 59 3OU H15 H15 H 0 1 N N N 25.193 7.336 -8.268 -5.279 4.547 -0.725 H15 3OU 60 3OU H16 H16 H 0 1 N N N 25.312 8.394 -5.424 -5.727 2.250 -1.383 H16 3OU 61 3OU H17 H17 H 0 1 N N N 24.679 6.825 -6.028 -7.397 2.664 -1.849 H17 3OU 62 3OU H18 H18 H 0 1 N N N 26.154 5.590 2.430 1.590 -5.234 -1.510 H18 3OU 63 3OU H19 H19 H 0 1 N N N 28.220 6.216 3.601 3.998 -5.071 -1.980 H19 3OU 64 3OU H20 H20 H 0 1 N N N 28.132 7.897 5.468 5.259 -3.075 -1.293 H20 3OU 65 3OU H21 H21 H 0 1 N N N 23.708 9.735 4.876 1.988 -0.111 0.300 H21 3OU 66 3OU H22 H22 H 0 1 N N N 22.860 8.490 3.897 0.455 -1.011 0.215 H22 3OU 67 3OU H23 H23 H 0 1 N N N 27.064 11.043 6.013 4.281 -0.359 1.961 H23 3OU 68 3OU H24 H24 H 0 1 N N N 25.778 10.812 4.780 5.008 -1.950 1.654 H24 3OU 69 3OU H25 H25 H 0 1 N N N 25.337 12.588 6.556 6.668 -0.126 2.213 H25 3OU 70 3OU H26 H26 H 0 1 N N N 24.056 11.351 6.321 6.969 -0.948 0.665 H26 3OU 71 3OU H27 H27 H 0 1 N N N 24.560 13.166 8.789 7.746 1.953 1.635 H27 3OU 72 3OU H28 H28 H 0 1 N N N 25.205 10.251 11.937 5.998 4.378 -1.433 H28 3OU 73 3OU H29 H29 H 0 1 N N N 25.691 8.520 10.225 4.519 2.521 -2.062 H29 3OU 74 3OU H30 H30 H 0 1 N N N 23.591 14.631 12.008 6.996 6.259 0.265 H30 3OU 75 3OU H31 H31 H 0 1 N N N 24.389 14.591 10.400 8.699 6.086 -0.223 H31 3OU 76 3OU H32 H32 H 0 1 N N N 22.790 13.806 10.629 7.406 5.424 -1.252 H32 3OU 77 3OU H33 H33 H 0 1 N N N 24.369 13.367 13.474 9.700 3.794 1.195 H33 3OU 78 3OU H34 H34 H 0 1 N N N 24.144 11.605 13.208 8.925 5.133 2.075 H34 3OU 79 3OU H35 H35 H 0 1 N N N 25.775 12.337 13.040 8.361 3.463 2.320 H35 3OU 80 3OU H36 H36 H 0 1 N N N 22.023 8.649 6.070 1.109 -0.577 2.471 H36 3OU 81 # 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 3OU C20 O21 SING N N 1 3OU C20 C19 SING N N 2 3OU O21 C22 SING N N 3 3OU C22 C23 SING N N 4 3OU C19 N18 SING N N 5 3OU C23 N18 SING N N 6 3OU N18 C16 SING N N 7 3OU C16 O17 DOUB N N 8 3OU C16 C13 SING N N 9 3OU C12 C13 DOUB Y N 10 3OU C12 C11 SING Y N 11 3OU C13 C14 SING Y N 12 3OU C11 C10 DOUB Y N 13 3OU C14 N15 DOUB Y N 14 3OU C10 N15 SING Y N 15 3OU C10 N9 SING N N 16 3OU N9 C2 SING N N 17 3OU O8 C1 DOUB N N 18 3OU C2 C1 SING N N 19 3OU C2 C3 DOUB N N 20 3OU C1 N6 SING N N 21 3OU C3 C4 SING N N 22 3OU N6 C7 SING N N 23 3OU N6 C5 SING N N 24 3OU C4 C5 DOUB N N 25 3OU C4 C24 SING N N 26 3OU C25 C24 DOUB Y N 27 3OU C25 C26 SING Y N 28 3OU C24 C29 SING Y N 29 3OU C26 C27 DOUB Y N 30 3OU C29 C30 SING N N 31 3OU C29 C28 DOUB Y N 32 3OU C30 O45 SING N N 33 3OU C27 C28 SING Y N 34 3OU C28 N31 SING N N 35 3OU C32 N31 SING N N 36 3OU C32 C33 SING N N 37 3OU N31 C34 SING N N 38 3OU C33 C36 SING N N 39 3OU C34 O44 DOUB N N 40 3OU C34 C35 SING N N 41 3OU C36 C35 DOUB Y N 42 3OU C36 C37 SING Y N 43 3OU C35 C40 SING Y N 44 3OU C37 C38 DOUB Y N 45 3OU C40 C39 DOUB Y N 46 3OU C38 C39 SING Y N 47 3OU C38 N41 SING N N 48 3OU C42 N41 SING N N 49 3OU N41 C43 SING N N 50 3OU C3 H1 SING N N 51 3OU C5 H2 SING N N 52 3OU C7 H3 SING N N 53 3OU C7 H4 SING N N 54 3OU C7 H5 SING N N 55 3OU N9 H6 SING N N 56 3OU C11 H7 SING N N 57 3OU C12 H8 SING N N 58 3OU C14 H9 SING N N 59 3OU C19 H10 SING N N 60 3OU C19 H11 SING N N 61 3OU C20 H12 SING N N 62 3OU C20 H13 SING N N 63 3OU C22 H14 SING N N 64 3OU C22 H15 SING N N 65 3OU C23 H16 SING N N 66 3OU C23 H17 SING N N 67 3OU C25 H18 SING N N 68 3OU C26 H19 SING N N 69 3OU C27 H20 SING N N 70 3OU C30 H21 SING N N 71 3OU C30 H22 SING N N 72 3OU C32 H23 SING N N 73 3OU C32 H24 SING N N 74 3OU C33 H25 SING N N 75 3OU C33 H26 SING N N 76 3OU C37 H27 SING N N 77 3OU C39 H28 SING N N 78 3OU C40 H29 SING N N 79 3OU C42 H30 SING N N 80 3OU C42 H31 SING N N 81 3OU C42 H32 SING N N 82 3OU C43 H33 SING N N 83 3OU C43 H34 SING N N 84 3OU C43 H35 SING N N 85 3OU O45 H36 SING N N 86 # 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 3OU SMILES ACDLabs 12.01 "O=C(c1ccc(nc1)NC5=CC(c4cccc(N3C(=O)c2ccc(N(C)C)cc2CC3)c4CO)=CN(C5=O)C)N6CCOCC6" 3OU InChI InChI 1.03 "InChI=1S/C34H36N6O5/c1-37(2)25-8-9-27-22(17-25)11-12-40(33(27)43)30-6-4-5-26(28(30)21-41)24-18-29(34(44)38(3)20-24)36-31-10-7-23(19-35-31)32(42)39-13-15-45-16-14-39/h4-10,17-20,41H,11-16,21H2,1-3H3,(H,35,36)" 3OU InChIKey InChI 1.03 SJBGHIGDLWCJIO-UHFFFAOYSA-N 3OU SMILES_CANONICAL CACTVS 3.385 "CN(C)c1ccc2C(=O)N(CCc2c1)c3cccc(c3CO)C4=CN(C)C(=O)C(=C4)Nc5ccc(cn5)C(=O)N6CCOCC6" 3OU SMILES CACTVS 3.385 "CN(C)c1ccc2C(=O)N(CCc2c1)c3cccc(c3CO)C4=CN(C)C(=O)C(=C4)Nc5ccc(cn5)C(=O)N6CCOCC6" 3OU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1C=C(C=C(C1=O)Nc2ccc(cn2)C(=O)N3CCOCC3)c4cccc(c4CO)N5CCc6cc(ccc6C5=O)N(C)C" 3OU SMILES "OpenEye OEToolkits" 1.7.6 "CN1C=C(C=C(C1=O)Nc2ccc(cn2)C(=O)N3CCOCC3)c4cccc(c4CO)N5CCc6cc(ccc6C5=O)N(C)C" # 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 3OU "SYSTEMATIC NAME" ACDLabs 12.01 "6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-3,4-dihydroisoquinolin-1(2H)-one" 3OU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridin-3-yl]phenyl]-3,4-dihydroisoquinolin-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 3OU "Create component" 2014-09-30 RCSB 3OU "Initial release" 2014-12-24 RCSB #