data_3P0 # _chem_comp.id 3P0 _chem_comp.name "2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H38 F N7 O3" _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 635.730 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3P0 _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 4RG0 _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 3P0 C1 C1 C 0 1 N N N 22.835 5.247 0.414 2.650 0.911 0.972 C1 3P0 1 3P0 C2 C2 C 0 1 N N N 23.959 5.667 1.120 1.541 0.809 0.181 C2 3P0 2 3P0 C3 C3 C 0 1 N N N 23.912 5.784 2.541 0.865 1.985 -0.210 C3 3P0 3 3P0 C4 C4 C 0 1 N N N 22.742 5.455 3.188 1.325 3.201 0.204 C4 3P0 4 3P0 C5 C5 C 0 1 N N N 21.634 4.947 1.143 3.094 2.189 1.379 C5 3P0 5 3P0 N6 N6 N 0 1 N N N 21.624 5.055 2.507 2.428 3.293 0.990 N6 3P0 6 3P0 N7 N7 N 0 1 N N N 22.799 5.115 -0.995 3.336 -0.239 1.380 N7 3P0 7 3P0 C8 C8 C 0 1 Y N N 25.101 6.232 3.350 -0.342 1.899 -1.069 C8 3P0 8 3P0 C9 C9 C 0 1 Y N N 26.346 5.626 3.116 -0.263 2.234 -2.420 C9 3P0 9 3P0 C10 C10 C 0 1 Y N N 27.476 5.983 3.841 -1.387 2.154 -3.218 C10 3P0 10 3P0 C11 C11 C 0 1 Y N N 27.410 6.962 4.821 -2.592 1.741 -2.683 C11 3P0 11 3P0 C12 C12 C 0 1 Y N N 26.187 7.587 5.083 -2.680 1.405 -1.337 C12 3P0 12 3P0 C13 C13 C 0 1 Y N N 25.024 7.230 4.364 -1.555 1.479 -0.530 C13 3P0 13 3P0 N14 N14 N 0 1 N N N 26.089 8.558 6.093 -3.901 0.988 -0.798 N14 3P0 14 3P0 C15 C15 C 0 1 N N N 26.190 9.973 5.703 -4.820 1.980 -0.244 C15 3P0 15 3P0 C16 C16 C 0 1 N N N 25.374 10.899 6.603 -6.264 1.654 -0.617 C16 3P0 16 3P0 C17 C17 C 0 1 N N N 25.872 8.144 7.394 -4.216 -0.322 -0.803 C17 3P0 17 3P0 C18 C18 C 0 1 Y N N 25.713 9.174 8.466 -5.568 -0.742 -0.387 C18 3P0 18 3P0 C19 C19 C 0 1 Y N N 25.456 10.502 8.063 -6.574 0.219 -0.282 C19 3P0 19 3P0 C20 C20 C 0 1 Y N N 25.278 11.492 9.017 -7.838 -0.152 0.120 C20 3P0 20 3P0 C21 C21 C 0 1 Y N N 25.324 11.192 10.375 -8.114 -1.479 0.405 C21 3P0 21 3P0 C22 C22 C 0 1 Y N N 25.557 9.879 10.783 -7.129 -2.441 0.283 C22 3P0 22 3P0 C23 C23 C 0 1 Y N N 25.740 8.871 9.850 -5.857 -2.082 -0.123 C23 3P0 23 3P0 O24 O24 O 0 1 N N N 25.809 6.948 7.676 -3.395 -1.149 -1.148 O24 3P0 24 3P0 C25 C25 C 0 1 N N N 23.705 7.931 4.668 -1.645 1.109 0.928 C25 3P0 25 3P0 O26 O26 O 0 1 N N N 23.142 7.521 5.914 -1.982 2.268 1.693 O26 3P0 26 3P0 C27 C27 C 0 1 N N N 20.423 4.760 3.281 2.901 4.611 1.420 C27 3P0 27 3P0 O28 O28 O 0 1 N N N 20.631 4.594 0.524 4.083 2.293 2.086 O28 3P0 28 3P0 C29 C29 C 0 1 Y N N 23.878 5.169 -1.889 4.674 -0.413 1.032 C29 3P0 29 3P0 C30 C30 C 0 1 Y N N 23.640 4.805 -3.227 5.283 0.495 0.171 C30 3P0 30 3P0 C31 C31 C 0 1 Y N N 24.687 4.837 -4.144 6.613 0.317 -0.164 C31 3P0 31 3P0 C32 C32 C 0 1 Y N N 25.964 5.245 -3.702 7.295 -0.772 0.377 C32 3P0 32 3P0 C33 C33 C 0 1 Y N N 26.116 5.595 -2.349 6.622 -1.636 1.229 C33 3P0 33 3P0 N34 N34 N 0 1 Y N N 25.095 5.559 -1.501 5.352 -1.436 1.527 N34 3P0 34 3P0 N35 N35 N 0 1 N N N 27.069 5.283 -4.594 8.642 -0.992 0.065 N35 3P0 35 3P0 C36 C36 C 0 1 N N N 26.967 4.144 -5.545 8.836 -1.091 -1.388 C36 3P0 36 3P0 C37 C37 C 0 1 N N N 28.195 4.046 -6.477 10.328 -1.250 -1.690 C37 3P0 37 3P0 N38 N38 N 0 1 N N N 29.452 3.947 -5.695 10.838 -2.449 -1.010 N38 3P0 38 3P0 C39 C39 C 0 1 N N N 29.584 5.079 -4.747 10.643 -2.350 0.443 C39 3P0 39 3P0 C40 C40 C 0 1 N N N 28.348 5.199 -3.832 9.151 -2.191 0.745 C40 3P0 40 3P0 C41 C41 C 0 1 N N N 25.167 12.309 11.373 -9.498 -1.876 0.850 C41 3P0 41 3P0 C42 C42 C 0 1 N N N 23.932 13.093 11.140 -10.471 -1.524 -0.197 C42 3P0 42 3P0 C43 C43 C 0 1 N N N 25.194 11.781 12.812 -9.540 -3.385 1.099 C43 3P0 43 3P0 C44 C44 C 0 1 N N N 26.403 13.186 11.169 -9.850 -1.136 2.142 C44 3P0 44 3P0 N45 N45 N 0 1 N N N 22.973 13.702 10.963 -11.221 -1.253 -1.006 N45 3P0 45 3P0 C46 C46 C 0 1 N N N 30.628 3.842 -6.586 12.251 -2.680 -1.338 C46 3P0 46 3P0 F47 F47 F 0 1 N N N 25.953 7.619 10.309 -4.898 -3.023 -0.256 F47 3P0 47 3P0 H1 H1 H 0 1 N N N 24.870 5.905 0.590 1.186 -0.159 -0.141 H1 3P0 48 3P0 H2 H2 H 0 1 N N N 22.705 5.514 4.266 0.806 4.099 -0.097 H2 3P0 49 3P0 H3 H3 H 0 1 N N N 21.897 4.966 -1.401 2.880 -0.915 1.905 H3 3P0 50 3P0 H4 H4 H 0 1 N N N 26.427 4.864 2.354 0.677 2.557 -2.842 H4 3P0 51 3P0 H5 H5 H 0 1 N N N 28.417 5.492 3.639 -1.324 2.414 -4.265 H5 3P0 52 3P0 H6 H6 H 0 1 N N N 28.294 7.239 5.376 -3.468 1.680 -3.312 H6 3P0 53 3P0 H7 H7 H 0 1 N N N 27.246 10.276 5.754 -4.724 1.990 0.842 H7 3P0 54 3P0 H8 H8 H 0 1 N N N 25.827 10.079 4.670 -4.562 2.965 -0.635 H8 3P0 55 3P0 H9 H9 H 0 1 N N N 25.756 11.925 6.494 -6.937 2.308 -0.062 H9 3P0 56 3P0 H10 H10 H 0 1 N N N 24.321 10.863 6.285 -6.406 1.815 -1.686 H10 3P0 57 3P0 H11 H11 H 0 1 N N N 25.101 12.510 8.702 -8.615 0.593 0.213 H11 3P0 58 3P0 H12 H12 H 0 1 N N N 25.595 9.645 11.837 -7.356 -3.475 0.500 H12 3P0 59 3P0 H13 H13 H 0 1 N N N 23.882 9.016 4.701 -2.415 0.349 1.063 H13 3P0 60 3P0 H14 H14 H 0 1 N N N 22.990 7.700 3.865 -0.685 0.718 1.264 H14 3P0 61 3P0 H15 H15 H 0 1 N N N 22.325 7.983 6.060 -2.057 2.104 2.643 H15 3P0 62 3P0 H16 H16 H 0 1 N N N 20.630 4.909 4.351 3.790 4.494 2.040 H16 3P0 63 3P0 H17 H17 H 0 1 N N N 19.611 5.432 2.968 3.145 5.213 0.545 H17 3P0 64 3P0 H18 H18 H 0 1 N N N 20.122 3.716 3.107 2.119 5.107 1.996 H18 3P0 65 3P0 H19 H19 H 0 1 N N N 22.652 4.503 -3.541 4.725 1.327 -0.230 H19 3P0 66 3P0 H20 H20 H 0 1 N N N 24.525 4.555 -5.174 7.112 1.005 -0.830 H20 3P0 67 3P0 H21 H21 H 0 1 N N N 27.088 5.901 -1.990 7.143 -2.482 1.652 H21 3P0 68 3P0 H22 H22 H 0 1 N N N 26.065 4.277 -6.161 8.293 -1.956 -1.769 H22 3P0 69 3P0 H23 H23 H 0 1 N N N 26.884 3.210 -4.970 8.462 -0.186 -1.867 H23 3P0 70 3P0 H24 H24 H 0 1 N N N 28.237 4.943 -7.112 10.472 -1.353 -2.766 H24 3P0 71 3P0 H25 H25 H 0 1 N N N 28.095 3.153 -7.111 10.868 -0.373 -1.333 H25 3P0 72 3P0 H27 H27 H 0 1 N N N 30.476 4.920 -4.123 11.017 -3.255 0.922 H27 3P0 73 3P0 H28 H28 H 0 1 N N N 29.697 6.012 -5.318 11.186 -1.485 0.824 H28 3P0 74 3P0 H29 H29 H 0 1 N N N 28.309 4.316 -3.177 9.008 -2.088 1.821 H29 3P0 75 3P0 H30 H30 H 0 1 N N N 28.452 6.106 -3.219 8.612 -3.068 0.388 H30 3P0 76 3P0 H31 H31 H 0 1 N N N 25.077 12.620 13.513 -8.820 -3.646 1.874 H31 3P0 77 3P0 H32 H32 H 0 1 N N N 24.370 11.066 12.956 -10.541 -3.673 1.421 H32 3P0 78 3P0 H33 H33 H 0 1 N N N 26.154 11.277 13.000 -9.289 -3.912 0.178 H33 3P0 79 3P0 H34 H34 H 0 1 N N N 26.369 14.036 11.866 -9.820 -0.061 1.965 H34 3P0 80 3P0 H35 H35 H 0 1 N N N 27.309 12.592 11.359 -10.851 -1.424 2.464 H35 3P0 81 3P0 H36 H36 H 0 1 N N N 26.420 13.561 10.135 -9.130 -1.397 2.918 H36 3P0 82 3P0 H37 H37 H 0 1 N N N 31.543 3.770 -5.980 12.842 -1.820 -1.021 H37 3P0 83 3P0 H38 H38 H 0 1 N N N 30.533 2.944 -7.214 12.603 -3.573 -0.822 H38 3P0 84 3P0 H39 H39 H 0 1 N N N 30.683 4.734 -7.228 12.357 -2.816 -2.414 H39 3P0 85 # 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 3P0 C46 N38 SING N N 1 3P0 C37 N38 SING N N 2 3P0 C37 C36 SING N N 3 3P0 N38 C39 SING N N 4 3P0 C36 N35 SING N N 5 3P0 C39 C40 SING N N 6 3P0 N35 C40 SING N N 7 3P0 N35 C32 SING N N 8 3P0 C31 C32 DOUB Y N 9 3P0 C31 C30 SING Y N 10 3P0 C32 C33 SING Y N 11 3P0 C30 C29 DOUB Y N 12 3P0 C33 N34 DOUB Y N 13 3P0 C29 N34 SING Y N 14 3P0 C29 N7 SING N N 15 3P0 N7 C1 SING N N 16 3P0 C1 C2 DOUB N N 17 3P0 C1 C5 SING N N 18 3P0 O28 C5 DOUB N N 19 3P0 C2 C3 SING N N 20 3P0 C5 N6 SING N N 21 3P0 N6 C4 SING N N 22 3P0 N6 C27 SING N N 23 3P0 C3 C4 DOUB N N 24 3P0 C3 C8 SING N N 25 3P0 C9 C8 DOUB Y N 26 3P0 C9 C10 SING Y N 27 3P0 C8 C13 SING Y N 28 3P0 C10 C11 DOUB Y N 29 3P0 C13 C25 SING N N 30 3P0 C13 C12 DOUB Y N 31 3P0 C25 O26 SING N N 32 3P0 C11 C12 SING Y N 33 3P0 C12 N14 SING N N 34 3P0 C15 N14 SING N N 35 3P0 C15 C16 SING N N 36 3P0 N14 C17 SING N N 37 3P0 C16 C19 SING N N 38 3P0 C17 O24 DOUB N N 39 3P0 C17 C18 SING N N 40 3P0 C19 C18 DOUB Y N 41 3P0 C19 C20 SING Y N 42 3P0 C18 C23 SING Y N 43 3P0 C20 C21 DOUB Y N 44 3P0 C23 F47 SING N N 45 3P0 C23 C22 DOUB Y N 46 3P0 C21 C22 SING Y N 47 3P0 C21 C41 SING N N 48 3P0 N45 C42 TRIP N N 49 3P0 C42 C41 SING N N 50 3P0 C44 C41 SING N N 51 3P0 C41 C43 SING N N 52 3P0 C2 H1 SING N N 53 3P0 C4 H2 SING N N 54 3P0 N7 H3 SING N N 55 3P0 C9 H4 SING N N 56 3P0 C10 H5 SING N N 57 3P0 C11 H6 SING N N 58 3P0 C15 H7 SING N N 59 3P0 C15 H8 SING N N 60 3P0 C16 H9 SING N N 61 3P0 C16 H10 SING N N 62 3P0 C20 H11 SING N N 63 3P0 C22 H12 SING N N 64 3P0 C25 H13 SING N N 65 3P0 C25 H14 SING N N 66 3P0 O26 H15 SING N N 67 3P0 C27 H16 SING N N 68 3P0 C27 H17 SING N N 69 3P0 C27 H18 SING N N 70 3P0 C30 H19 SING N N 71 3P0 C31 H20 SING N N 72 3P0 C33 H21 SING N N 73 3P0 C36 H22 SING N N 74 3P0 C36 H23 SING N N 75 3P0 C37 H24 SING N N 76 3P0 C37 H25 SING N N 77 3P0 C39 H27 SING N N 78 3P0 C39 H28 SING N N 79 3P0 C40 H29 SING N N 80 3P0 C40 H30 SING N N 81 3P0 C43 H31 SING N N 82 3P0 C43 H32 SING N N 83 3P0 C43 H33 SING N N 84 3P0 C44 H34 SING N N 85 3P0 C44 H35 SING N N 86 3P0 C44 H36 SING N N 87 3P0 C46 H37 SING N N 88 3P0 C46 H38 SING N N 89 3P0 C46 H39 SING N N 90 # 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 3P0 SMILES ACDLabs 12.01 "N#CC(c5cc(F)c6C(=O)N(c1cccc(c1CO)C=2C=C(C(=O)N(C=2)C)Nc4ncc(N3CCN(C)CC3)cc4)CCc6c5)(C)C" 3P0 InChI InChI 1.03 "InChI=1S/C36H38FN7O3/c1-36(2,22-38)25-16-23-10-11-44(35(47)33(23)29(37)18-25)31-7-5-6-27(28(31)21-45)24-17-30(34(46)42(4)20-24)40-32-9-8-26(19-39-32)43-14-12-41(3)13-15-43/h5-9,16-20,45H,10-15,21H2,1-4H3,(H,39,40)" 3P0 InChIKey InChI 1.03 AGMLIXLHTZGRPZ-UHFFFAOYSA-N 3P0 SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5CCc6cc(cc(F)c6C5=O)C(C)(C)C#N)c4CO)nc2" 3P0 SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5CCc6cc(cc(F)c6C5=O)C(C)(C)C#N)c4CO)nc2" 3P0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C#N)c1cc2c(c(c1)F)C(=O)N(CC2)c3cccc(c3CO)C4=CN(C(=O)C(=C4)Nc5ccc(cn5)N6CCN(CC6)C)C" 3P0 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C#N)c1cc2c(c(c1)F)C(=O)N(CC2)c3cccc(c3CO)C4=CN(C(=O)C(=C4)Nc5ccc(cn5)N6CCN(CC6)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 3P0 "SYSTEMATIC NAME" ACDLabs 12.01 "2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile" 3P0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]-1-oxidanylidene-3,4-dihydroisoquinolin-6-yl]-2-methyl-propanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3P0 "Create component" 2014-09-30 RCSB 3P0 "Initial release" 2014-12-24 RCSB #