data_N66 # _chem_comp.id N66 _chem_comp.name "~{N}-(2,6-diethylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H39 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-23 _chem_comp.pdbx_modified_date 2017-05-26 _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 565.708 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N66 _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 5N87 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 N66 CBK C1 C 0 1 N N N 32.468 47.798 45.111 -8.105 -1.849 -0.458 CBK N66 1 N66 CBL C2 C 0 1 N N N 33.157 48.531 46.211 -9.543 -2.370 -0.412 CBL N66 2 N66 NBM N1 N 0 1 N N N 33.065 47.617 47.373 -10.417 -1.457 -1.162 NBM N66 3 N66 CBP C3 C 0 1 N N N 33.791 48.156 48.543 -10.062 -1.441 -2.587 CBP N66 4 N66 CBN C4 C 0 1 N N N 33.502 46.223 47.034 -10.370 -0.103 -0.593 CBN N66 5 N66 CBO C5 C 0 1 N N N 34.209 46.038 45.707 -8.932 0.419 -0.639 CBO N66 6 N66 NBJ N2 N 0 1 N N N 33.387 46.724 44.661 -8.058 -0.495 0.111 NBJ N66 7 N66 CAV C6 C 0 1 Y N N 33.512 46.457 43.345 -6.745 -0.013 0.151 CAV N66 8 N66 CAW C7 C 0 1 Y N N 33.682 47.517 42.458 -6.487 1.255 0.657 CAW N66 9 N66 CAX C8 C 0 1 Y N N 33.807 47.279 41.091 -5.187 1.731 0.697 CAX N66 10 N66 OBH O1 O 0 1 N N N 33.973 48.272 40.160 -4.932 2.971 1.191 OBH N66 11 N66 CBI C9 C 0 1 N N N 33.958 49.639 40.608 -6.052 3.729 1.654 CBI N66 12 N66 CAU C10 C 0 1 Y N N 33.474 45.147 42.846 -5.701 -0.804 -0.309 CAU N66 13 N66 CAT C11 C 0 1 Y N N 33.594 44.898 41.477 -4.404 -0.330 -0.270 CAT N66 14 N66 CAS C12 C 0 1 Y N N 33.777 45.968 40.593 -4.142 0.938 0.229 CAS N66 15 N66 NAR N3 N 0 1 N N N 33.900 45.845 39.257 -2.824 1.419 0.268 NAR N66 16 N66 C2 C13 C 0 1 Y N N 34.705 44.915 38.701 -1.769 0.535 0.416 C2 N66 17 N66 N3 N4 N 0 1 Y N N 35.305 43.924 39.410 -0.525 0.989 0.327 N3 N66 18 N66 C4 C14 C 0 1 Y N N 36.104 43.007 38.843 0.498 0.164 0.465 C4 N66 19 N66 N1 N5 N 0 1 Y N N 34.890 44.981 37.372 -2.024 -0.745 0.649 N1 N66 20 N66 C6 C15 C 0 1 Y N N 35.717 44.042 36.727 -1.043 -1.620 0.812 C6 N66 21 N66 C5 C16 C 0 1 Y N N 36.324 43.041 37.473 0.267 -1.184 0.736 C5 N66 22 N66 CAG C17 C 0 1 N N N 37.156 42.104 36.841 1.401 -2.139 0.986 CAG N66 23 N66 CAH C18 C 0 1 N N N 37.407 40.823 37.661 2.626 -1.784 0.141 CAH N66 24 N66 CAI C19 C 0 1 Y N N 37.289 40.963 39.049 2.845 -0.293 0.200 CAI N66 25 N66 NAJ N6 N 0 1 Y N N 36.664 42.028 39.562 1.818 0.601 0.350 NAJ N66 26 N66 CAK C20 C 0 1 Y N N 36.678 41.911 40.893 2.304 1.871 0.360 CAK N66 27 N66 CAM C21 C 0 1 Y N N 37.321 40.797 41.220 3.645 1.826 0.244 CAM N66 28 N66 CAL C22 C 0 1 Y N N 37.697 40.194 40.085 4.010 0.401 0.133 CAL N66 29 N66 CAN C23 C 0 1 N N N 38.386 39.013 40.005 5.365 -0.157 -0.004 CAN N66 30 N66 OAO O2 O 0 1 N N N 38.968 38.678 38.969 5.524 -1.361 -0.069 OAO N66 31 N66 NAP N7 N 0 1 N N N 38.413 38.237 41.129 6.431 0.667 -0.058 NAP N66 32 N66 CAQ C24 C 0 1 Y N N 39.081 37.068 41.121 7.707 0.145 -0.297 CAQ N66 33 N66 CAY C25 C 0 1 Y N N 38.358 35.862 41.028 8.265 -0.762 0.594 CAY N66 34 N66 CBD C26 C 0 1 N N N 36.964 35.811 40.925 7.498 -1.185 1.820 CBD N66 35 N66 CBE C27 C 0 1 N N N 36.341 35.533 42.304 7.111 -2.660 1.695 CBE N66 36 N66 CAZ C28 C 0 1 Y N N 39.058 34.655 41.035 9.525 -1.275 0.355 CAZ N66 37 N66 CBA C29 C 0 1 Y N N 40.448 34.652 41.136 10.230 -0.887 -0.770 CBA N66 38 N66 CBB C30 C 0 1 Y N N 41.151 35.853 41.240 9.676 0.015 -1.659 CBB N66 39 N66 CBC C31 C 0 1 Y N N 40.482 37.076 41.235 8.415 0.529 -1.429 CBC N66 40 N66 CBF C32 C 0 1 N N N 41.234 38.232 41.336 7.810 1.508 -2.401 CBF N66 41 N66 CBG C33 C 0 1 N N N 41.256 38.583 42.829 8.085 2.936 -1.925 CBG N66 42 N66 H1 H1 H 0 1 N N N 32.252 48.483 44.278 -7.460 -2.509 0.122 H1 N66 43 N66 H2 H2 H 0 1 N N N 31.528 47.361 45.479 -7.761 -1.821 -1.492 H2 N66 44 N66 H3 H3 H 0 1 N N N 34.208 48.726 45.951 -9.585 -3.363 -0.860 H3 N66 45 N66 H4 H4 H 0 1 N N N 32.649 49.483 46.423 -9.877 -2.424 0.624 H4 N66 46 N66 H6 H6 H 0 1 N N N 33.702 47.454 49.385 -10.170 -2.445 -2.999 H6 N66 47 N66 H7 H7 H 0 1 N N N 34.852 48.289 48.287 -10.724 -0.757 -3.119 H7 N66 48 N66 H8 H8 H 0 1 N N N 33.359 49.127 48.827 -9.030 -1.110 -2.702 H8 N66 49 N66 H9 H9 H 0 1 N N N 32.606 45.585 47.027 -11.015 0.558 -1.173 H9 N66 50 N66 H10 H10 H 0 1 N N N 34.186 45.886 47.827 -10.714 -0.131 0.441 H10 N66 51 N66 H11 H11 H 0 1 N N N 34.296 44.967 45.474 -8.598 0.472 -1.675 H11 N66 52 N66 H12 H12 H 0 1 N N N 35.213 46.486 45.750 -8.890 1.411 -0.192 H12 N66 53 N66 H13 H13 H 0 1 N N N 33.717 48.530 42.832 -7.299 1.868 1.018 H13 N66 54 N66 H14 H14 H 0 1 N N N 34.103 50.309 39.748 -5.710 4.696 2.022 H14 N66 55 N66 H15 H15 H 0 1 N N N 32.991 49.858 41.085 -6.752 3.880 0.832 H15 N66 56 N66 H16 H16 H 0 1 N N N 34.769 49.795 41.335 -6.549 3.189 2.460 H16 N66 57 N66 H17 H17 H 0 1 N N N 33.350 44.320 43.529 -5.903 -1.791 -0.697 H17 N66 58 N66 H18 H18 H 0 1 N N N 33.546 43.886 41.103 -3.593 -0.946 -0.628 H18 N66 59 N66 H19 H19 H 0 1 N N N 33.381 46.459 38.662 -2.653 2.370 0.191 H19 N66 60 N66 H20 H20 H 0 1 N N N 35.878 44.100 35.661 -1.264 -2.660 1.003 H20 N66 61 N66 H21 H21 H 0 1 N N N 36.689 41.817 35.887 1.672 -2.102 2.041 H21 N66 62 N66 H22 H22 H 0 1 N N N 38.127 42.583 36.644 1.077 -3.149 0.737 H22 N66 63 N66 H23 H23 H 0 1 N N N 36.681 40.064 37.334 3.503 -2.298 0.535 H23 N66 64 N66 H24 H24 H 0 1 N N N 38.427 40.474 37.441 2.458 -2.087 -0.893 H24 N66 65 N66 H25 H25 H 0 1 N N N 36.238 42.609 41.589 1.712 2.770 0.448 H25 N66 66 N66 H26 H26 H 0 1 N N N 37.508 40.441 42.222 4.320 2.669 0.223 H26 N66 67 N66 H27 H27 H 0 1 N N N 37.938 38.537 41.956 6.313 1.621 0.068 H27 N66 68 N66 H28 H28 H 0 1 N N N 36.592 36.774 40.545 8.120 -1.046 2.704 H28 N66 69 N66 H29 H29 H 0 1 N N N 36.680 35.008 40.229 6.596 -0.580 1.911 H29 N66 70 N66 H30 H30 H 0 1 N N N 35.246 35.495 42.211 8.012 -3.274 1.700 H30 N66 71 N66 H31 H31 H 0 1 N N N 36.710 34.570 42.685 6.476 -2.942 2.535 H31 N66 72 N66 H32 H32 H 0 1 N N N 36.622 36.336 43.002 6.571 -2.816 0.762 H32 N66 73 N66 H33 H33 H 0 1 N N N 38.521 33.721 40.962 9.960 -1.980 1.048 H33 N66 74 N66 H34 H34 H 0 1 N N N 40.984 33.715 41.134 11.215 -1.290 -0.954 H34 N66 75 N66 H35 H35 H 0 1 N N N 42.227 35.835 41.325 10.229 0.317 -2.536 H35 N66 76 N66 H36 H36 H 0 1 N N N 42.256 38.058 40.968 8.252 1.362 -3.386 H36 N66 77 N66 H37 H37 H 0 1 N N N 40.769 39.044 40.758 6.733 1.345 -2.459 H37 N66 78 N66 H38 H38 H 0 1 N N N 41.843 39.501 42.982 7.642 3.082 -0.939 H38 N66 79 N66 H39 H39 H 0 1 N N N 40.227 38.743 43.183 9.161 3.098 -1.867 H39 N66 80 N66 H40 H40 H 0 1 N N N 41.714 37.757 43.393 7.647 3.644 -2.628 H40 N66 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 N66 C6 N1 DOUB Y N 1 N66 C6 C5 SING Y N 2 N66 CAG C5 SING N N 3 N66 CAG CAH SING N N 4 N66 N1 C2 SING Y N 5 N66 C5 C4 DOUB Y N 6 N66 CAH CAI SING N N 7 N66 C2 NAR SING N N 8 N66 C2 N3 DOUB Y N 9 N66 C4 N3 SING Y N 10 N66 C4 NAJ SING N N 11 N66 OAO CAN DOUB N N 12 N66 CAI NAJ SING Y N 13 N66 CAI CAL DOUB Y N 14 N66 NAR CAS SING N N 15 N66 NAJ CAK SING Y N 16 N66 CAN CAL SING N N 17 N66 CAN NAP SING N N 18 N66 CAL CAM SING Y N 19 N66 OBH CBI SING N N 20 N66 OBH CAX SING N N 21 N66 CAS CAX DOUB Y N 22 N66 CAS CAT SING Y N 23 N66 CAK CAM DOUB Y N 24 N66 CBD CAY SING N N 25 N66 CBD CBE SING N N 26 N66 CAY CAZ DOUB Y N 27 N66 CAY CAQ SING Y N 28 N66 CAZ CBA SING Y N 29 N66 CAX CAW SING Y N 30 N66 CAQ NAP SING N N 31 N66 CAQ CBC DOUB Y N 32 N66 CBA CBB DOUB Y N 33 N66 CBC CBB SING Y N 34 N66 CBC CBF SING N N 35 N66 CBF CBG SING N N 36 N66 CAT CAU DOUB Y N 37 N66 CAW CAV DOUB Y N 38 N66 CAU CAV SING Y N 39 N66 CAV NBJ SING N N 40 N66 NBJ CBK SING N N 41 N66 NBJ CBO SING N N 42 N66 CBK CBL SING N N 43 N66 CBO CBN SING N N 44 N66 CBL NBM SING N N 45 N66 CBN NBM SING N N 46 N66 NBM CBP SING N N 47 N66 CBK H1 SING N N 48 N66 CBK H2 SING N N 49 N66 CBL H3 SING N N 50 N66 CBL H4 SING N N 51 N66 CBP H6 SING N N 52 N66 CBP H7 SING N N 53 N66 CBP H8 SING N N 54 N66 CBN H9 SING N N 55 N66 CBN H10 SING N N 56 N66 CBO H11 SING N N 57 N66 CBO H12 SING N N 58 N66 CAW H13 SING N N 59 N66 CBI H14 SING N N 60 N66 CBI H15 SING N N 61 N66 CBI H16 SING N N 62 N66 CAU H17 SING N N 63 N66 CAT H18 SING N N 64 N66 NAR H19 SING N N 65 N66 C6 H20 SING N N 66 N66 CAG H21 SING N N 67 N66 CAG H22 SING N N 68 N66 CAH H23 SING N N 69 N66 CAH H24 SING N N 70 N66 CAK H25 SING N N 71 N66 CAM H26 SING N N 72 N66 NAP H27 SING N N 73 N66 CBD H28 SING N N 74 N66 CBD H29 SING N N 75 N66 CBE H30 SING N N 76 N66 CBE H31 SING N N 77 N66 CBE H32 SING N N 78 N66 CAZ H33 SING N N 79 N66 CBA H34 SING N N 80 N66 CBB H35 SING N N 81 N66 CBF H36 SING N N 82 N66 CBF H37 SING N N 83 N66 CBG H38 SING N N 84 N66 CBG H39 SING N N 85 N66 CBG H40 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 N66 InChI InChI 1.03 "InChI=1S/C33H39N7O2/c1-5-22-8-7-9-23(6-2)30(22)36-32(41)26-14-15-40-28(26)13-10-24-21-34-33(37-31(24)40)35-27-12-11-25(20-29(27)42-4)39-18-16-38(3)17-19-39/h7-9,11-12,14-15,20-21H,5-6,10,13,16-19H2,1-4H3,(H,36,41)(H,34,35,37)" N66 InChIKey InChI 1.03 HGEIUFJVGHMGRR-UHFFFAOYSA-N N66 SMILES_CANONICAL CACTVS 3.385 "CCc1cccc(CC)c1NC(=O)c2ccn3c2CCc4cnc(Nc5ccc(cc5OC)N6CCN(C)CC6)nc34" N66 SMILES CACTVS 3.385 "CCc1cccc(CC)c1NC(=O)c2ccn3c2CCc4cnc(Nc5ccc(cc5OC)N6CCN(C)CC6)nc34" N66 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1cccc(c1NC(=O)c2ccn-3c2CCc4c3nc(nc4)Nc5ccc(cc5OC)N6CCN(CC6)C)CC" N66 SMILES "OpenEye OEToolkits" 2.0.6 "CCc1cccc(c1NC(=O)c2ccn-3c2CCc4c3nc(nc4)Nc5ccc(cc5OC)N6CCN(CC6)C)CC" # 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 N66 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2,6-diethylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N66 "Create component" 2017-02-23 EBI N66 "Initial release" 2017-05-31 RCSB #