data_3OV # _chem_comp.id 3OV _chem_comp.name "6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H33 F 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 624.661 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3OV _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 4RFZ _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 3OV C1 C1 C 0 1 N N N 22.029 5.182 1.188 3.179 -3.426 -0.391 C1 3OV 1 3OV C2 C2 C 0 1 N N N 23.263 5.443 0.612 2.599 -2.813 0.743 C2 3OV 2 3OV C3 C3 C 0 1 N N N 24.368 5.823 1.304 1.244 -2.857 0.907 C3 3OV 3 3OV C4 C4 C 0 1 N N N 24.256 5.949 2.750 0.455 -3.515 -0.061 C4 3OV 4 3OV C5 C5 C 0 1 N N N 23.031 5.705 3.295 1.052 -4.094 -1.142 C5 3OV 5 3OV N6 N6 N 0 1 N N N 21.952 5.328 2.567 2.400 -4.046 -1.297 N6 3OV 6 3OV C7 C7 C 0 1 N N N 20.638 5.128 3.147 3.016 -4.677 -2.467 C7 3OV 7 3OV O8 O8 O 0 1 N N N 21.006 4.821 0.592 4.388 -3.389 -0.551 O8 3OV 8 3OV N9 N9 N 0 1 N N N 23.225 5.234 -0.819 3.406 -2.168 1.688 N9 3OV 9 3OV C10 C10 C 0 1 Y N N 24.259 5.288 -1.706 4.212 -1.110 1.304 C10 3OV 10 3OV C11 C11 C 0 1 Y N N 23.939 4.904 -3.040 4.114 -0.607 0.008 C11 3OV 11 3OV C12 C12 C 0 1 Y N N 24.950 4.944 -3.963 4.908 0.443 -0.367 C12 3OV 12 3OV C13 C13 C 0 1 Y N N 26.247 5.270 -3.597 5.799 0.979 0.576 C13 3OV 13 3OV C14 C14 C 0 1 Y N N 26.467 5.638 -2.260 5.844 0.425 1.857 C14 3OV 14 3OV N15 N15 N 0 1 Y N N 25.462 5.617 -1.366 5.063 -0.585 2.176 N15 3OV 15 3OV C16 C16 C 0 1 N N N 27.350 5.309 -4.569 6.675 2.111 0.218 C16 3OV 16 3OV O17 O17 O 0 1 N N N 27.150 5.990 -5.567 7.850 2.092 0.531 O17 3OV 17 3OV N18 N18 N 0 1 N N N 28.491 4.588 -4.390 6.173 3.165 -0.455 N18 3OV 18 3OV C19 C19 C 0 1 N N N 29.537 4.631 -5.500 7.004 4.345 -0.743 C19 3OV 19 3OV C20 C20 C 0 1 N N N 30.931 4.698 -4.860 6.239 5.596 -0.298 C20 3OV 20 3OV O21 O21 O 0 1 N N N 31.129 3.553 -4.009 4.933 5.581 -0.881 O21 3OV 21 3OV C22 C22 C 0 1 N N N 30.189 3.507 -2.874 4.121 4.479 -0.469 C22 3OV 22 3OV C23 C23 C 0 1 N N N 28.718 3.684 -3.237 4.780 3.168 -0.928 C23 3OV 23 3OV C24 C24 C 0 1 Y N N 25.417 6.309 3.549 -1.019 -3.575 0.096 C24 3OV 24 3OV C25 C25 C 0 1 Y N N 26.637 5.665 3.340 -1.630 -4.761 0.501 C25 3OV 25 3OV C26 C26 C 0 1 Y N N 27.785 5.924 4.047 -3.003 -4.816 0.647 C26 3OV 26 3OV C27 C27 C 0 1 Y N N 27.705 6.893 5.084 -3.774 -3.698 0.392 C27 3OV 27 3OV C28 C28 C 0 1 Y N N 26.491 7.510 5.326 -3.173 -2.512 -0.013 C28 3OV 28 3OV C29 C29 C 0 1 Y N N 25.348 7.308 4.589 -1.795 -2.447 -0.155 C29 3OV 29 3OV C30 C30 C 0 1 N N N 24.114 8.133 4.819 -1.140 -1.160 -0.588 C30 3OV 30 3OV N31 N31 N 0 1 N N N 26.442 8.529 6.360 -3.958 -1.382 -0.271 N31 3OV 31 3OV C32 C32 C 0 1 N N N 26.491 9.859 5.987 -4.440 -1.188 -1.537 C32 3OV 32 3OV C33 C33 C 0 1 N N N 26.248 10.869 6.843 -5.199 -0.130 -1.862 C33 3OV 33 3OV C34 C34 C 0 1 N N N 26.132 8.123 7.617 -4.217 -0.525 0.736 C34 3OV 34 3OV C35 C35 C 0 1 Y N N 25.890 9.159 8.614 -5.036 0.659 0.477 C35 3OV 35 3OV C36 C36 C 0 1 Y N N 25.887 10.517 8.210 -5.530 0.861 -0.834 C36 3OV 36 3OV C37 C37 C 0 1 Y N N 25.563 11.564 9.116 -6.312 1.977 -1.115 C37 3OV 37 3OV C38 C38 C 0 1 Y N N 25.232 11.266 10.429 -6.597 2.884 -0.106 C38 3OV 38 3OV C39 C39 C 0 1 Y N N 25.250 9.934 10.873 -6.105 2.687 1.186 C39 3OV 39 3OV C40 C40 C 0 1 Y N N 25.523 8.966 9.931 -5.339 1.582 1.484 C40 3OV 40 3OV N41 N41 N 0 1 N N N 24.888 12.261 11.309 -7.379 4.002 -0.383 N41 3OV 41 3OV C42 C42 C 0 1 N N N 24.517 13.606 10.800 -7.683 4.964 0.678 C42 3OV 42 3OV C43 C43 C 0 1 N N N 25.067 12.069 12.744 -7.898 4.215 -1.736 C43 3OV 43 3OV O44 O44 O 0 1 N N N 26.038 6.920 7.908 -3.774 -0.735 1.851 O44 3OV 44 3OV O45 O45 O 0 1 N N N 23.393 7.609 5.950 -1.056 -1.125 -2.014 O45 3OV 45 3OV F46 F46 F 0 1 N N N 25.441 7.670 10.385 -4.872 1.397 2.738 F46 3OV 46 3OV H1 H1 H 0 1 N N N 25.300 6.025 0.798 0.782 -2.395 1.767 H1 3OV 47 3OV H2 H2 H 0 1 N N N 22.914 5.818 4.363 0.447 -4.597 -1.881 H2 3OV 48 3OV H3 H3 H 0 1 N N N 20.693 5.267 4.237 4.096 -4.540 -2.427 H3 3OV 49 3OV H4 H4 H 0 1 N N N 19.934 5.857 2.719 2.784 -5.742 -2.470 H4 3OV 50 3OV H5 H5 H 0 1 N N N 20.290 4.108 2.924 2.625 -4.218 -3.375 H5 3OV 51 3OV H6 H6 H 0 1 N N N 22.327 5.023 -1.206 3.401 -2.463 2.613 H6 3OV 52 3OV H7 H7 H 0 1 N N N 22.941 4.594 -3.312 3.418 -1.042 -0.695 H7 3OV 53 3OV H8 H8 H 0 1 N N N 24.733 4.717 -4.996 4.850 0.850 -1.366 H8 3OV 54 3OV H9 H9 H 0 1 N N N 27.455 5.941 -1.946 6.526 0.829 2.591 H9 3OV 55 3OV H10 H10 H 0 1 N N N 29.375 5.520 -6.127 7.944 4.275 -0.194 H10 3OV 56 3OV H11 H11 H 0 1 N N N 29.457 3.725 -6.119 7.206 4.399 -1.812 H11 3OV 57 3OV H12 H12 H 0 1 N N N 31.696 4.703 -5.650 6.152 5.603 0.789 H12 3OV 58 3OV H13 H13 H 0 1 N N N 31.015 5.617 -4.262 6.774 6.487 -0.626 H13 3OV 59 3OV H14 H14 H 0 1 N N N 30.302 2.531 -2.379 4.027 4.482 0.617 H14 3OV 60 3OV H15 H15 H 0 1 N N N 30.464 4.308 -2.172 3.133 4.567 -0.921 H15 3OV 61 3OV H16 H16 H 0 1 N N N 28.192 4.097 -2.363 4.762 3.106 -2.016 H16 3OV 62 3OV H17 H17 H 0 1 N N N 28.300 2.697 -3.483 4.246 2.319 -0.502 H17 3OV 63 3OV H18 H18 H 0 1 N N N 26.681 4.910 2.569 -1.031 -5.636 0.701 H18 3OV 64 3OV H19 H19 H 0 1 N N N 28.710 5.413 3.825 -3.474 -5.735 0.961 H19 3OV 65 3OV H20 H20 H 0 1 N N N 28.576 7.143 5.672 -4.847 -3.746 0.507 H20 3OV 66 3OV H21 H21 H 0 1 N N N 24.402 9.176 5.018 -1.733 -0.315 -0.238 H21 3OV 67 3OV H22 H22 H 0 1 N N N 23.474 8.093 3.925 -0.139 -1.102 -0.163 H22 3OV 68 3OV H23 H23 H 0 1 N N N 26.735 10.099 4.963 -4.202 -1.913 -2.301 H23 3OV 69 3OV H24 H24 H 0 1 N N N 26.318 11.900 6.529 -5.562 -0.009 -2.872 H24 3OV 70 3OV H25 H25 H 0 1 N N N 25.575 12.591 8.782 -6.696 2.136 -2.112 H25 3OV 71 3OV H26 H26 H 0 1 N N N 25.059 9.680 11.905 -6.335 3.403 1.961 H26 3OV 72 3OV H27 H27 H 0 1 N N N 24.275 14.265 11.647 -6.913 5.735 0.701 H27 3OV 73 3OV H28 H28 H 0 1 N N N 25.361 14.030 10.236 -8.652 5.425 0.485 H28 3OV 74 3OV H29 H29 H 0 1 N N N 23.641 13.519 10.140 -7.711 4.450 1.639 H29 3OV 75 3OV H30 H30 H 0 1 N N N 24.737 12.971 13.279 -8.872 3.736 -1.832 H30 3OV 76 3OV H31 H31 H 0 1 N N N 24.470 11.207 13.076 -7.999 5.285 -1.922 H31 3OV 77 3OV H32 H32 H 0 1 N N N 26.130 11.884 12.959 -7.208 3.784 -2.462 H32 3OV 78 3OV H33 H33 H 0 1 N N N 22.612 8.130 6.097 -0.643 -0.323 -2.363 H33 3OV 79 # 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 3OV O17 C16 DOUB N N 1 3OV C19 C20 SING N N 2 3OV C19 N18 SING N N 3 3OV C20 O21 SING N N 4 3OV C16 N18 SING N N 5 3OV C16 C13 SING N N 6 3OV N18 C23 SING N N 7 3OV O21 C22 SING N N 8 3OV C12 C13 DOUB Y N 9 3OV C12 C11 SING Y N 10 3OV C13 C14 SING Y N 11 3OV C23 C22 SING N N 12 3OV C11 C10 DOUB Y N 13 3OV C14 N15 DOUB Y N 14 3OV C10 N15 SING Y N 15 3OV C10 N9 SING N N 16 3OV N9 C2 SING N N 17 3OV O8 C1 DOUB N N 18 3OV C2 C1 SING N N 19 3OV C2 C3 DOUB N N 20 3OV C1 N6 SING N N 21 3OV C3 C4 SING N N 22 3OV N6 C7 SING N N 23 3OV N6 C5 SING N N 24 3OV C4 C5 DOUB N N 25 3OV C4 C24 SING N N 26 3OV C25 C24 DOUB Y N 27 3OV C25 C26 SING Y N 28 3OV C24 C29 SING Y N 29 3OV C26 C27 DOUB Y N 30 3OV C29 C30 SING N N 31 3OV C29 C28 DOUB Y N 32 3OV C30 O45 SING N N 33 3OV C27 C28 SING Y N 34 3OV C28 N31 SING N N 35 3OV C32 N31 SING N N 36 3OV C32 C33 DOUB N N 37 3OV N31 C34 SING N N 38 3OV C33 C36 SING N N 39 3OV C34 O44 DOUB N N 40 3OV C34 C35 SING N N 41 3OV C36 C35 DOUB Y N 42 3OV C36 C37 SING Y N 43 3OV C35 C40 SING Y N 44 3OV C37 C38 DOUB Y N 45 3OV C40 F46 SING N N 46 3OV C40 C39 DOUB Y N 47 3OV C38 C39 SING Y N 48 3OV C38 N41 SING N N 49 3OV C42 N41 SING N N 50 3OV N41 C43 SING N N 51 3OV C3 H1 SING N N 52 3OV C5 H2 SING N N 53 3OV C7 H3 SING N N 54 3OV C7 H4 SING N N 55 3OV C7 H5 SING N N 56 3OV N9 H6 SING N N 57 3OV C11 H7 SING N N 58 3OV C12 H8 SING N N 59 3OV C14 H9 SING N N 60 3OV C19 H10 SING N N 61 3OV C19 H11 SING N N 62 3OV C20 H12 SING N N 63 3OV C20 H13 SING N N 64 3OV C22 H14 SING N N 65 3OV C22 H15 SING N N 66 3OV C23 H16 SING N N 67 3OV C23 H17 SING N N 68 3OV C25 H18 SING N N 69 3OV C26 H19 SING N N 70 3OV C27 H20 SING N N 71 3OV C30 H21 SING N N 72 3OV C30 H22 SING N N 73 3OV C32 H23 SING N N 74 3OV C33 H24 SING N N 75 3OV C37 H25 SING N N 76 3OV C39 H26 SING N N 77 3OV C42 H27 SING N N 78 3OV C42 H28 SING N N 79 3OV C42 H29 SING N N 80 3OV C43 H30 SING N N 81 3OV C43 H31 SING N N 82 3OV C43 H32 SING N N 83 3OV O45 H33 SING N N 84 # 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 3OV SMILES ACDLabs 12.01 "O=C(c1ccc(nc1)NC5=CC(c4cccc(N3C=Cc2cc(N(C)C)cc(F)c2C3=O)c4CO)=CN(C5=O)C)N6CCOCC6" 3OV InChI InChI 1.03 "InChI=1S/C34H33FN6O5/c1-38(2)24-15-21-9-10-41(34(45)31(21)27(35)17-24)29-6-4-5-25(26(29)20-42)23-16-28(33(44)39(3)19-23)37-30-8-7-22(18-36-30)32(43)40-11-13-46-14-12-40/h4-10,15-19,42H,11-14,20H2,1-3H3,(H,36,37)" 3OV InChIKey InChI 1.03 PCVMXQPADBQRFE-UHFFFAOYSA-N 3OV SMILES_CANONICAL CACTVS 3.385 "CN(C)c1cc(F)c2C(=O)N(C=Cc2c1)c3cccc(c3CO)C4=CN(C)C(=O)C(=C4)Nc5ccc(cn5)C(=O)N6CCOCC6" 3OV SMILES CACTVS 3.385 "CN(C)c1cc(F)c2C(=O)N(C=Cc2c1)c3cccc(c3CO)C4=CN(C)C(=O)C(=C4)Nc5ccc(cn5)C(=O)N6CCOCC6" 3OV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1C=C(C=C(C1=O)Nc2ccc(cn2)C(=O)N3CCOCC3)c4cccc(c4CO)N5C=Cc6cc(cc(c6C5=O)F)N(C)C" 3OV SMILES "OpenEye OEToolkits" 1.7.6 "CN1C=C(C=C(C1=O)Nc2ccc(cn2)C(=O)N3CCOCC3)c4cccc(c4CO)N5C=Cc6cc(cc(c6C5=O)F)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 3OV "SYSTEMATIC NAME" ACDLabs 12.01 "6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-one" 3OV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(dimethylamino)-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-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 3OV "Create component" 2014-09-30 RCSB 3OV "Initial release" 2014-12-24 RCSB #