data_2V3 # _chem_comp.id 2V3 _chem_comp.name "6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H37 F N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-19 _chem_comp.pdbx_modified_date 2014-05-09 _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 620.716 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2V3 _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 4OTR _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 2V3 C1 C1 C 0 1 N N N 22.633 5.810 0.565 -1.803 -1.078 0.953 C1 2V3 1 2V3 C2 C2 C 0 1 N N N 23.747 6.186 1.306 -0.711 -0.920 0.147 C2 2V3 2 2V3 C3 C3 C 0 1 N N N 23.616 6.329 2.739 0.000 -2.063 -0.278 C3 2V3 3 2V3 C4 C4 C 0 1 N N N 22.370 6.072 3.351 -0.408 -3.302 0.118 C4 2V3 4 2V3 C5 C5 C 0 1 N N N 21.390 5.583 1.240 -2.193 -2.379 1.342 C5 2V3 5 2V3 N6 N6 N 0 1 N N N 21.272 5.707 2.598 -1.495 -3.450 0.919 N6 2V3 6 2V3 N7 N7 N 0 1 N N N 22.607 5.637 -0.855 -2.524 0.038 1.395 N7 2V3 7 2V3 C8 C8 C 0 1 Y N N 24.792 6.702 3.603 1.189 -1.916 -1.155 C8 2V3 8 2V3 C9 C9 C 0 1 Y N N 25.979 6.010 3.385 1.100 -2.227 -2.510 C9 2V3 9 2V3 C10 C10 C 0 1 Y N N 27.120 6.236 4.144 2.207 -2.090 -3.325 C10 2V3 10 2V3 C11 C11 C 0 1 Y N N 27.099 7.168 5.174 3.405 -1.644 -2.799 C11 2V3 11 2V3 C12 C12 C 0 1 Y N N 25.922 7.899 5.367 3.503 -1.332 -1.449 C12 2V3 12 2V3 C13 C13 C 0 1 Y N N 24.761 7.686 4.626 2.394 -1.461 -0.626 C13 2V3 13 2V3 N14 N14 N 0 1 N N N 25.852 8.868 6.379 4.719 -0.882 -0.920 N14 2V3 14 2V3 C15 C15 C 0 1 N N N 26.199 10.183 6.079 5.609 -1.800 -0.437 C15 2V3 15 2V3 C16 C16 C 0 1 N N N 26.205 11.186 6.981 6.795 -1.446 0.084 C16 2V3 16 2V3 C17 C17 C 0 1 N N N 25.463 8.475 7.646 4.973 0.442 -0.910 C17 2V3 17 2V3 C18 C18 C 0 1 Y N N 25.340 9.563 8.692 6.243 0.923 -0.359 C18 2V3 18 2V3 C19 C19 C 0 1 Y N N 25.704 10.913 8.344 7.160 -0.029 0.145 C19 2V3 19 2V3 C20 C20 C 0 1 Y N N 25.545 11.963 9.291 8.377 0.397 0.676 C20 2V3 20 2V3 C21 C21 C 0 1 Y N N 25.045 11.701 10.564 8.672 1.742 0.709 C21 2V3 21 2V3 C22 C22 C 0 1 Y N N 24.682 10.379 10.904 7.771 2.679 0.220 C22 2V3 22 2V3 C23 C23 C 0 1 Y N N 24.835 9.338 9.978 6.565 2.282 -0.320 C23 2V3 23 2V3 O24 O24 O 0 1 N N N 25.197 7.285 7.896 4.157 1.229 -1.354 O24 2V3 24 2V3 C25 C25 C 0 1 N N N 23.526 8.537 4.894 2.495 -1.117 0.838 C25 2V3 25 2V3 O26 O26 O 0 1 N N N 22.668 7.951 5.937 2.885 -2.278 1.574 O26 2V3 26 2V3 C27 C27 C 0 1 N N N 19.928 5.472 3.140 -1.912 -4.793 1.330 C27 2V3 27 2V3 O28 O28 O 0 1 N N N 20.399 5.259 0.605 -3.167 -2.533 2.062 O28 2V3 28 2V3 C29 C29 C 0 1 Y N N 23.670 5.679 -1.751 -3.872 0.169 1.071 C29 2V3 29 2V3 C30 C30 C 0 1 N N N 24.944 12.869 11.550 9.987 2.203 1.283 C30 2V3 30 2V3 F31 F31 F 0 1 N N N 24.471 8.097 10.288 5.697 3.201 -0.798 F31 2V3 31 2V3 C32 C32 C 0 1 N N N 23.640 13.106 12.341 10.927 2.981 0.360 C32 2V3 32 2V3 C33 C33 C 0 1 N N N 24.890 12.539 13.055 10.183 3.707 1.482 C33 2V3 33 2V3 C34 C34 C 0 1 Y N N 23.397 5.339 -3.100 -4.463 -0.743 0.203 C34 2V3 34 2V3 C35 C35 C 0 1 Y N N 24.443 5.422 -4.004 -5.804 -0.607 -0.108 C35 2V3 35 2V3 C36 C36 C 0 1 Y N N 25.740 5.776 -3.565 -6.515 0.445 0.466 C36 2V3 36 2V3 C37 C37 C 0 1 Y N N 25.924 6.078 -2.196 -5.860 1.316 1.324 C37 2V3 37 2V3 N38 N38 N 0 1 Y N N 24.907 6.012 -1.350 -4.579 1.157 1.598 N38 2V3 38 2V3 N39 N39 N 0 1 N N N 26.851 5.857 -4.475 -7.874 0.621 0.180 N39 2V3 39 2V3 C40 C40 C 0 1 N N N 26.945 4.875 -5.575 -8.096 0.742 -1.268 C40 2V3 40 2V3 C41 C41 C 0 1 N N N 27.610 3.552 -5.121 -9.598 0.852 -1.544 C41 2V3 41 2V3 N42 N42 N 0 1 N N N 28.984 3.845 -4.626 -10.139 2.018 -0.832 N42 2V3 42 2V3 C43 C43 C 0 1 N N N 28.997 4.865 -3.534 -9.917 1.898 0.616 C43 2V3 43 2V3 C44 C44 C 0 1 N N N 28.175 6.145 -3.851 -8.416 1.787 0.892 C44 2V3 44 2V3 C45 C45 C 0 1 N N N 29.984 4.154 -5.679 -11.565 2.203 -1.132 C45 2V3 45 2V3 C46 C46 C 0 1 N N N 31.016 3.016 -5.744 -12.032 3.552 -0.582 C46 2V3 46 2V3 H1 H1 H 0 1 N N N 24.694 6.368 0.820 -0.397 0.067 -0.161 H1 2V3 47 2V3 H2 H2 H 0 1 N N N 22.274 6.162 4.423 0.137 -4.174 -0.209 H2 2V3 48 2V3 H3 H3 H 0 1 N N N 21.707 5.463 -1.255 -2.084 0.720 1.927 H3 2V3 49 2V3 H4 H4 H 0 1 N N N 26.015 5.271 2.598 0.165 -2.575 -2.924 H4 2V3 50 2V3 H5 H5 H 0 1 N N N 28.025 5.686 3.933 2.136 -2.332 -4.375 H5 2V3 51 2V3 H6 H6 H 0 1 N N N 27.962 7.323 5.804 4.268 -1.539 -3.440 H6 2V3 52 2V3 H7 H7 H 0 1 N N N 26.480 10.414 5.062 5.350 -2.847 -0.477 H7 2V3 53 2V3 H8 H8 H 0 1 N N N 26.568 12.167 6.713 7.473 -2.200 0.456 H8 2V3 54 2V3 H9 H9 H 0 1 N N N 25.815 12.973 9.020 9.085 -0.324 1.059 H9 2V3 55 2V3 H10 H10 H 0 1 N N N 24.283 10.169 11.885 8.021 3.729 0.255 H10 2V3 56 2V3 H11 H11 H 0 1 N N N 23.848 9.537 5.219 3.239 -0.332 0.976 H11 2V3 57 2V3 H12 H12 H 0 1 N N N 22.945 8.623 3.964 1.527 -0.767 1.196 H12 2V3 58 2V3 H13 H13 H 0 1 N N N 21.911 8.508 6.075 2.970 -2.129 2.526 H13 2V3 59 2V3 H14 H14 H 0 1 N N N 19.946 5.597 4.233 -2.794 -4.720 1.966 H14 2V3 60 2V3 H15 H15 H 0 1 N N N 19.224 6.194 2.700 -2.148 -5.386 0.447 H15 2V3 61 2V3 H16 H16 H 0 1 N N N 19.607 4.449 2.893 -1.104 -5.271 1.884 H16 2V3 62 2V3 H17 H17 H 0 1 N N N 25.508 13.774 11.281 10.440 1.534 2.015 H17 2V3 63 2V3 H18 H18 H 0 1 N N N 23.303 14.132 12.552 11.998 2.825 0.485 H18 2V3 64 2V3 H19 H19 H 0 1 N N N 22.766 12.461 12.167 10.594 3.160 -0.663 H19 2V3 65 2V3 H20 H20 H 0 1 N N N 24.905 11.491 13.389 9.360 4.364 1.199 H20 2V3 66 2V3 H21 H21 H 0 1 N N N 25.442 13.161 13.775 10.765 4.028 2.346 H21 2V3 67 2V3 H22 H22 H 0 1 N N N 22.411 5.027 -3.411 -3.881 -1.546 -0.224 H22 2V3 68 2V3 H23 H23 H 0 1 N N N 24.267 5.215 -5.049 -6.288 -1.300 -0.780 H23 2V3 69 2V3 H24 H24 H 0 1 N N N 26.902 6.365 -1.837 -6.404 2.134 1.772 H24 2V3 70 2V3 H25 H25 H 0 1 N N N 27.542 5.311 -6.389 -7.591 1.633 -1.640 H25 2V3 71 2V3 H26 H26 H 0 1 N N N 25.931 4.655 -5.941 -7.698 -0.139 -1.772 H26 2V3 72 2V3 H27 H27 H 0 1 N N N 27.016 3.099 -4.314 -9.763 0.971 -2.615 H27 2V3 73 2V3 H28 H28 H 0 1 N N N 27.665 2.856 -5.971 -10.099 -0.051 -1.196 H28 2V3 74 2V3 H30 H30 H 0 1 N N N 28.582 4.404 -2.626 -10.316 2.778 1.119 H30 2V3 75 2V3 H31 H31 H 0 1 N N N 30.040 5.161 -3.351 -10.422 1.006 0.988 H31 2V3 76 2V3 H32 H32 H 0 1 N N N 28.758 6.772 -4.542 -8.251 1.668 1.962 H32 2V3 77 2V3 H33 H33 H 0 1 N N N 28.007 6.693 -2.912 -7.915 2.690 0.544 H33 2V3 78 2V3 H34 H34 H 0 1 N N N 30.493 5.099 -5.438 -11.715 2.179 -2.212 H34 2V3 79 2V3 H35 H35 H 0 1 N N N 29.478 4.248 -6.651 -12.141 1.402 -0.668 H35 2V3 80 2V3 H36 H36 H 0 1 N N N 31.760 3.239 -6.523 -11.882 3.576 0.497 H36 2V3 81 2V3 H37 H37 H 0 1 N N N 31.521 2.923 -4.771 -11.456 4.353 -1.047 H37 2V3 82 2V3 H38 H38 H 0 1 N N N 30.506 2.072 -5.984 -13.090 3.689 -0.805 H38 2V3 83 # 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 2V3 C46 C45 SING N N 1 2V3 C45 N42 SING N N 2 2V3 C40 C41 SING N N 3 2V3 C40 N39 SING N N 4 2V3 C41 N42 SING N N 5 2V3 N42 C43 SING N N 6 2V3 N39 C44 SING N N 7 2V3 N39 C36 SING N N 8 2V3 C35 C36 DOUB Y N 9 2V3 C35 C34 SING Y N 10 2V3 C44 C43 SING N N 11 2V3 C36 C37 SING Y N 12 2V3 C34 C29 DOUB Y N 13 2V3 C37 N38 DOUB Y N 14 2V3 C29 N38 SING Y N 15 2V3 C29 N7 SING N N 16 2V3 N7 C1 SING N N 17 2V3 C1 C5 SING N N 18 2V3 C1 C2 DOUB N N 19 2V3 O28 C5 DOUB N N 20 2V3 C5 N6 SING N N 21 2V3 C2 C3 SING N N 22 2V3 N6 C27 SING N N 23 2V3 N6 C4 SING N N 24 2V3 C3 C4 DOUB N N 25 2V3 C3 C8 SING N N 26 2V3 C9 C8 DOUB Y N 27 2V3 C9 C10 SING Y N 28 2V3 C8 C13 SING Y N 29 2V3 C10 C11 DOUB Y N 30 2V3 C13 C25 SING N N 31 2V3 C13 C12 DOUB Y N 32 2V3 C25 O26 SING N N 33 2V3 C11 C12 SING Y N 34 2V3 C12 N14 SING N N 35 2V3 C15 N14 SING N N 36 2V3 C15 C16 DOUB N N 37 2V3 N14 C17 SING N N 38 2V3 C16 C19 SING N N 39 2V3 C17 O24 DOUB N N 40 2V3 C17 C18 SING N N 41 2V3 C19 C18 DOUB Y N 42 2V3 C19 C20 SING Y N 43 2V3 C18 C23 SING Y N 44 2V3 C20 C21 DOUB Y N 45 2V3 C23 F31 SING N N 46 2V3 C23 C22 DOUB Y N 47 2V3 C21 C22 SING Y N 48 2V3 C21 C30 SING N N 49 2V3 C30 C32 SING N N 50 2V3 C30 C33 SING N N 51 2V3 C32 C33 SING N N 52 2V3 C2 H1 SING N N 53 2V3 C4 H2 SING N N 54 2V3 N7 H3 SING N N 55 2V3 C9 H4 SING N N 56 2V3 C10 H5 SING N N 57 2V3 C11 H6 SING N N 58 2V3 C15 H7 SING N N 59 2V3 C16 H8 SING N N 60 2V3 C20 H9 SING N N 61 2V3 C22 H10 SING N N 62 2V3 C25 H11 SING N N 63 2V3 C25 H12 SING N N 64 2V3 O26 H13 SING N N 65 2V3 C27 H14 SING N N 66 2V3 C27 H15 SING N N 67 2V3 C27 H16 SING N N 68 2V3 C30 H17 SING N N 69 2V3 C32 H18 SING N N 70 2V3 C32 H19 SING N N 71 2V3 C33 H20 SING N N 72 2V3 C33 H21 SING N N 73 2V3 C34 H22 SING N N 74 2V3 C35 H23 SING N N 75 2V3 C37 H24 SING N N 76 2V3 C40 H25 SING N N 77 2V3 C40 H26 SING N N 78 2V3 C41 H27 SING N N 79 2V3 C41 H28 SING N N 80 2V3 C43 H30 SING N N 81 2V3 C43 H31 SING N N 82 2V3 C44 H32 SING N N 83 2V3 C44 H33 SING N N 84 2V3 C45 H34 SING N N 85 2V3 C45 H35 SING N N 86 2V3 C46 H36 SING N N 87 2V3 C46 H37 SING N N 88 2V3 C46 H38 SING N N 89 # 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 2V3 SMILES ACDLabs 12.01 "Fc2cc(cc1C=CN(C(=O)c12)c3cccc(c3CO)C=4C=C(C(=O)N(C=4)C)Nc6ncc(N5CCN(CC)CC5)cc6)C7CC7" 2V3 InChI InChI 1.03 "InChI=1S/C36H37FN6O3/c1-3-41-13-15-42(16-14-41)27-9-10-33(38-20-27)39-31-19-26(21-40(2)35(31)45)28-5-4-6-32(29(28)22-44)43-12-11-24-17-25(23-7-8-23)18-30(37)34(24)36(43)46/h4-6,9-12,17-21,23,44H,3,7-8,13-16,22H2,1-2H3,(H,38,39)" 2V3 InChIKey InChI 1.03 GOXMNRJCRDHRBQ-UHFFFAOYSA-N 2V3 SMILES_CANONICAL CACTVS 3.385 "CCN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5C=Cc6cc(cc(F)c6C5=O)C7CC7)c4CO)nc2" 2V3 SMILES CACTVS 3.385 "CCN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5C=Cc6cc(cc(F)c6C5=O)C7CC7)c4CO)nc2" 2V3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN1CCN(CC1)c2ccc(nc2)NC3=CC(=CN(C3=O)C)c4cccc(c4CO)N5C=Cc6cc(cc(c6C5=O)F)C7CC7" 2V3 SMILES "OpenEye OEToolkits" 1.7.6 "CCN1CCN(CC1)c2ccc(nc2)NC3=CC(=CN(C3=O)C)c4cccc(c4CO)N5C=Cc6cc(cc(c6C5=O)F)C7CC7" # 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 2V3 "SYSTEMATIC NAME" ACDLabs 12.01 "6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one" 2V3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino]-1-methyl-6-oxidanylidene-pyridin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluoranyl-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 2V3 "Create component" 2014-02-19 RCSB 2V3 "Initial release" 2014-05-14 RCSB #