data_9T9 # _chem_comp.id 9T9 _chem_comp.name "3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H28 F N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-26 _chem_comp.pdbx_modified_date 2018-09-14 _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 561.627 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9T9 _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 6ACB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 9T9 C1 C1 C 0 1 Y N N 30.292 -30.648 -40.568 2.711 1.171 0.058 C1 9T9 1 9T9 C2 C2 C 0 1 Y N N 30.528 -30.615 -41.948 2.653 -0.091 -0.530 C2 9T9 2 9T9 C3 C3 C 0 1 Y N N 31.743 -30.124 -42.426 1.433 -0.656 -0.866 C3 9T9 3 9T9 C4 C4 C 0 1 Y N N 32.712 -29.701 -41.533 0.247 0.028 -0.621 C4 9T9 4 9T9 C5 C5 C 0 1 Y N N 32.508 -29.725 -40.144 0.311 1.301 -0.033 C5 9T9 5 9T9 C6 C6 C 0 1 Y N N 31.273 -30.188 -39.716 1.547 1.865 0.306 C6 9T9 6 9T9 O7 O1 O 0 1 N N N 33.893 -29.250 -42.082 -0.916 -0.584 -0.965 O7 9T9 7 9T9 C8 C7 C 0 1 Y N N 34.961 -29.006 -41.280 -2.065 0.131 -0.969 C8 9T9 8 9T9 C9 C8 C 0 1 Y N N 34.833 -28.808 -39.877 -2.135 1.481 -0.371 C9 9T9 9 9T9 C10 C9 C 0 1 N N N 33.572 -29.283 -39.224 -0.931 2.070 0.233 C10 9T9 10 9T9 C11 C10 C 0 1 Y N N 36.264 -28.905 -41.621 -3.290 -0.132 -1.441 C11 9T9 11 9T9 N12 N1 N 0 1 Y N N 36.980 -28.645 -40.494 -4.116 0.932 -1.185 N12 9T9 12 9T9 C13 C11 C 0 1 Y N N 36.141 -28.574 -39.415 -3.427 1.921 -0.534 C13 9T9 13 9T9 O14 O2 O 0 1 N N N 33.410 -29.313 -37.999 -0.950 3.095 0.892 O14 9T9 14 9T9 C15 C12 C 0 1 Y N N 36.748 -28.253 -38.136 -3.969 3.212 -0.092 C15 9T9 15 9T9 C16 C13 C 0 1 N N N 36.784 -29.085 -43.016 -3.697 -1.401 -2.144 C16 9T9 16 9T9 C17 C14 C 0 1 Y N N 37.042 -30.496 -43.483 -4.073 -2.444 -1.122 C17 9T9 17 9T9 C18 C15 C 0 1 Y N N 38.336 -31.006 -43.497 -5.381 -2.540 -0.684 C18 9T9 18 9T9 C19 C16 C 0 1 Y N N 38.534 -32.302 -43.911 -5.729 -3.497 0.255 C19 9T9 19 9T9 C20 C17 C 0 1 Y N N 37.487 -33.091 -44.308 -4.758 -4.361 0.755 C20 9T9 20 9T9 C21 C18 C 0 1 Y N N 36.194 -32.619 -44.301 -3.450 -4.260 0.311 C21 9T9 21 9T9 C22 C19 C 0 1 Y N N 35.985 -31.311 -43.889 -3.111 -3.305 -0.630 C22 9T9 22 9T9 O23 O3 O 0 1 N N N 39.695 -33.037 -43.888 -6.924 -3.796 0.843 O23 9T9 23 9T9 C24 C20 C 0 1 N N N 39.358 -34.286 -44.494 -6.595 -4.579 2.006 C24 9T9 24 9T9 O25 O4 O 0 1 N N N 37.943 -34.339 -44.666 -5.345 -5.199 1.659 O25 9T9 25 9T9 S26 S1 S 0 1 Y N N 35.815 -28.232 -36.684 -3.060 4.472 0.739 S26 9T9 26 9T9 C27 C21 C 0 1 Y N N 37.203 -27.706 -35.829 -4.509 5.473 0.796 C27 9T9 27 9T9 C28 C22 C 0 1 Y N N 38.243 -27.591 -36.663 -5.507 4.800 0.209 C28 9T9 28 9T9 N29 N2 N 0 1 Y N N 38.001 -27.906 -37.979 -5.201 3.613 -0.256 N29 9T9 29 9T9 F30 F1 F 0 1 N N N 30.998 -30.120 -38.393 1.598 3.087 0.881 F30 9T9 30 9T9 N31 N3 N 0 1 N N N 29.603 -31.109 -42.856 3.830 -0.789 -0.782 N31 9T9 31 9T9 C32 C23 C 0 1 N N N 28.333 -31.717 -42.496 5.123 -0.197 -0.429 C32 9T9 32 9T9 C33 C24 C 0 1 N N N 28.458 -33.214 -42.244 6.247 -1.163 -0.808 C33 9T9 33 9T9 N34 N4 N 0 1 N N N 27.986 -33.650 -40.917 7.543 -0.569 -0.455 N34 9T9 34 9T9 C35 C25 C 0 1 N N N 28.180 -35.101 -40.688 8.652 -1.355 -1.015 C35 9T9 35 9T9 C36 C26 C 0 1 N N N 27.071 -35.933 -41.339 9.978 -0.661 -0.693 C36 9T9 36 9T9 N37 N5 N 0 1 N N N 25.756 -35.507 -40.864 10.115 -0.524 0.764 N37 9T9 37 9T9 C38 C27 C 0 1 N N N 25.558 -34.103 -41.210 9.006 0.261 1.323 C38 9T9 38 9T9 C39 C28 C 0 1 N N N 26.610 -33.232 -40.541 7.680 -0.432 1.001 C39 9T9 39 9T9 C40 C29 C 0 1 N N N 24.688 -36.351 -41.433 10.206 -1.841 1.410 C40 9T9 40 9T9 H1 H1 H 0 1 N N N 29.359 -31.027 -40.179 3.665 1.602 0.322 H1 9T9 41 9T9 H2 H2 H 0 1 N N N 31.927 -30.074 -43.489 1.403 -1.635 -1.321 H2 9T9 42 9T9 H3 H3 H 0 1 N N N 37.972 -28.524 -40.459 -5.053 0.978 -1.430 H3 9T9 43 9T9 H4 H4 H 0 1 N N N 37.734 -28.535 -43.088 -4.552 -1.200 -2.789 H4 9T9 44 9T9 H5 H5 H 0 1 N N N 36.049 -28.639 -43.702 -2.865 -1.766 -2.746 H5 9T9 45 9T9 H6 H6 H 0 1 N N N 39.171 -30.394 -43.188 -6.131 -1.868 -1.074 H6 9T9 46 9T9 H7 H7 H 0 1 N N N 35.369 -33.246 -44.606 -2.695 -4.928 0.698 H7 9T9 47 9T9 H8 H8 H 0 1 N N N 34.981 -30.914 -43.882 -2.090 -3.227 -0.975 H8 9T9 48 9T9 H9 H9 H 0 1 N N N 39.684 -35.113 -43.846 -6.473 -3.936 2.878 H9 9T9 49 9T9 H10 H10 H 0 1 N N N 37.234 -27.497 -34.770 -4.580 6.460 1.229 H10 9T9 50 9T9 H11 H11 H 0 1 N N N 39.216 -27.269 -36.322 -6.502 5.210 0.121 H11 9T9 51 9T9 H12 H12 H 0 1 N N N 30.091 -31.803 -43.385 3.794 -1.668 -1.190 H12 9T9 52 9T9 H13 H13 H 0 1 N N N 27.957 -31.235 -41.582 5.252 0.741 -0.970 H13 9T9 53 9T9 H14 H14 H 0 1 N N N 27.618 -31.555 -43.316 5.155 -0.005 0.643 H14 9T9 54 9T9 H15 H15 H 0 1 N N N 27.870 -33.742 -43.009 6.117 -2.101 -0.268 H15 9T9 55 9T9 H16 H16 H 0 1 N N N 29.518 -33.492 -42.340 6.215 -1.354 -1.881 H16 9T9 56 9T9 H18 H18 H 0 1 N N N 28.180 -35.294 -39.605 8.648 -2.353 -0.577 H18 9T9 57 9T9 H19 H19 H 0 1 N N N 29.148 -35.402 -41.114 8.534 -1.431 -2.095 H19 9T9 58 9T9 H20 H20 H 0 1 N N N 27.220 -36.993 -41.086 10.804 -1.257 -1.082 H20 9T9 59 9T9 H21 H21 H 0 1 N N N 27.119 -35.806 -42.431 9.993 0.326 -1.154 H21 9T9 60 9T9 H23 H23 H 0 1 N N N 25.633 -33.986 -42.301 9.123 0.338 2.404 H23 9T9 61 9T9 H24 H24 H 0 1 N N N 24.560 -33.786 -40.875 9.010 1.259 0.885 H24 9T9 62 9T9 H25 H25 H 0 1 N N N 26.457 -32.187 -40.850 6.854 0.163 1.390 H25 9T9 63 9T9 H26 H26 H 0 1 N N N 26.498 -33.312 -39.450 7.665 -1.420 1.462 H26 9T9 64 9T9 H27 H27 H 0 1 N N N 23.711 -36.009 -41.060 11.075 -2.375 1.026 H27 9T9 65 9T9 H28 H28 H 0 1 N N N 24.707 -36.277 -42.530 10.307 -1.710 2.487 H28 9T9 66 9T9 H29 H29 H 0 1 N N N 24.849 -37.397 -41.134 9.304 -2.414 1.196 H29 9T9 67 9T9 H30 H30 H 0 1 N N N 39.854 -34.369 -45.472 -7.363 -5.331 2.190 H30 9T9 68 # 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 9T9 O25 C24 SING N N 1 9T9 O25 C20 SING N N 2 9T9 C24 O23 SING N N 3 9T9 C20 C21 SING Y N 4 9T9 C20 C19 DOUB Y N 5 9T9 C21 C22 DOUB Y N 6 9T9 C19 O23 SING N N 7 9T9 C19 C18 SING Y N 8 9T9 C22 C17 SING Y N 9 9T9 C18 C17 DOUB Y N 10 9T9 C17 C16 SING N N 11 9T9 C16 C11 SING N N 12 9T9 N31 C32 SING N N 13 9T9 N31 C2 SING N N 14 9T9 C32 C33 SING N N 15 9T9 C3 C2 SING Y N 16 9T9 C3 C4 DOUB Y N 17 9T9 C33 N34 SING N N 18 9T9 O7 C4 SING N N 19 9T9 O7 C8 SING N N 20 9T9 C2 C1 DOUB Y N 21 9T9 C11 C8 DOUB Y N 22 9T9 C11 N12 SING Y N 23 9T9 C4 C5 SING Y N 24 9T9 C40 N37 SING N N 25 9T9 C36 N37 SING N N 26 9T9 C36 C35 SING N N 27 9T9 C8 C9 SING Y N 28 9T9 C38 N37 SING N N 29 9T9 C38 C39 SING N N 30 9T9 N34 C35 SING N N 31 9T9 N34 C39 SING N N 32 9T9 C1 C6 SING Y N 33 9T9 N12 C13 SING Y N 34 9T9 C5 C6 DOUB Y N 35 9T9 C5 C10 SING N N 36 9T9 C9 C13 DOUB Y N 37 9T9 C9 C10 SING N N 38 9T9 C6 F30 SING N N 39 9T9 C13 C15 SING N N 40 9T9 C10 O14 DOUB N N 41 9T9 C15 N29 DOUB Y N 42 9T9 C15 S26 SING Y N 43 9T9 N29 C28 SING Y N 44 9T9 S26 C27 SING Y N 45 9T9 C28 C27 DOUB Y N 46 9T9 C1 H1 SING N N 47 9T9 C3 H2 SING N N 48 9T9 N12 H3 SING N N 49 9T9 C16 H4 SING N N 50 9T9 C16 H5 SING N N 51 9T9 C18 H6 SING N N 52 9T9 C21 H7 SING N N 53 9T9 C22 H8 SING N N 54 9T9 C24 H9 SING N N 55 9T9 C27 H10 SING N N 56 9T9 C28 H11 SING N N 57 9T9 N31 H12 SING N N 58 9T9 C32 H13 SING N N 59 9T9 C32 H14 SING N N 60 9T9 C33 H15 SING N N 61 9T9 C33 H16 SING N N 62 9T9 C35 H18 SING N N 63 9T9 C35 H19 SING N N 64 9T9 C36 H20 SING N N 65 9T9 C36 H21 SING N N 66 9T9 C38 H23 SING N N 67 9T9 C38 H24 SING N N 68 9T9 C39 H25 SING N N 69 9T9 C39 H26 SING N N 70 9T9 C40 H27 SING N N 71 9T9 C40 H28 SING N N 72 9T9 C40 H29 SING N N 73 9T9 C24 H30 SING N N 74 # 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 9T9 SMILES ACDLabs 12.01 "c1c(c7c(cc1NCCN2CCN(CC2)C)Oc3c(c(nc3Cc5cc4OCOc4cc5)c6nccs6)C7=O)F" 9T9 InChI InChI 1.03 "InChI=1S/C29H28FN5O4S/c1-34-7-9-35(10-8-34)6-4-31-18-14-19(30)24-23(15-18)39-28-20(12-17-2-3-21-22(13-17)38-16-37-21)33-26(25(28)27(24)36)29-32-5-11-40-29/h2-3,5,11,13-15,31,33H,4,6-10,12,16H2,1H3" 9T9 InChIKey InChI 1.03 PRRCSWFEDVEDKN-UHFFFAOYSA-N 9T9 SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CCNc2cc(F)c3C(=O)c4c([nH]c(Cc5ccc6OCOc6c5)c4Oc3c2)c7sccn7)CC1" 9T9 SMILES CACTVS 3.385 "CN1CCN(CCNc2cc(F)c3C(=O)c4c([nH]c(Cc5ccc6OCOc6c5)c4Oc3c2)c7sccn7)CC1" 9T9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)CCNc2cc3c(c(c2)F)C(=O)c4c(c([nH]c4c5nccs5)Cc6ccc7c(c6)OCO7)O3" 9T9 SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)CCNc2cc3c(c(c2)F)C(=O)c4c(c([nH]c4c5nccs5)Cc6ccc7c(c6)OCO7)O3" # 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 9T9 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one" 9T9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(1,3-benzodioxol-5-ylmethyl)-8-fluoranyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1-(1,3-thiazol-2-yl)-2~{H}-chromeno[2,3-c]pyrrol-9-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 9T9 "Create component" 2018-07-26 PDBJ 9T9 "Initial release" 2018-09-19 RCSB #