data_9M0 # _chem_comp.id 9M0 _chem_comp.name "3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-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 "C22 H13 F N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-31 _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 420.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9M0 _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 5ZZ2 _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 9M0 C4 C1 C 0 1 Y N N 34.161 -30.670 -40.774 -1.596 -2.571 0.380 C4 9M0 1 9M0 C5 C2 C 0 1 Y N N 34.280 -30.392 -39.413 -2.646 -1.858 -0.214 C5 9M0 2 9M0 C6 C3 C 0 1 Y N N 33.113 -30.382 -38.682 -3.806 -2.521 -0.627 C6 9M0 3 9M0 C8 C4 C 0 1 Y N N 36.424 -30.346 -41.056 -0.358 -0.647 0.871 C8 9M0 4 9M0 C9 C5 C 0 1 Y N N 36.652 -30.165 -39.694 -1.391 0.222 0.270 C9 9M0 5 9M0 C10 C6 C 0 1 N N N 35.562 -30.144 -38.807 -2.543 -0.387 -0.410 C10 9M0 6 9M0 C11 C7 C 0 1 Y N N 37.534 -30.082 -41.739 0.548 0.174 1.418 C11 9M0 7 9M0 C13 C8 C 0 1 Y N N 37.964 -29.765 -39.571 -1.007 1.520 0.509 C13 9M0 8 9M0 O7 O1 O 0 1 N N N 35.255 -30.730 -41.595 -0.440 -1.996 0.800 O7 9M0 9 9M0 C15 C9 C 0 1 Y N N 38.804 -29.390 -38.445 -1.726 2.731 0.094 C15 9M0 10 9M0 C1 C10 C 0 1 Y N N 31.884 -30.648 -39.219 -3.918 -3.885 -0.446 C1 9M0 11 9M0 C2 C11 C 0 1 Y N N 31.802 -30.914 -40.574 -2.882 -4.591 0.142 C2 9M0 12 9M0 C3 C12 C 0 1 Y N N 32.937 -30.922 -41.357 -1.733 -3.948 0.548 C3 9M0 13 9M0 N12 N1 N 0 1 Y N N 38.488 -29.726 -40.831 0.170 1.475 1.207 N12 9M0 14 9M0 O14 O2 O 0 1 N N N 35.688 -29.961 -37.605 -3.340 0.253 -1.073 O14 9M0 15 9M0 C16 C13 C 0 1 N N N 37.611 -30.183 -43.230 1.790 -0.264 2.150 C16 9M0 16 9M0 C17 C14 C 0 1 Y N N 37.768 -31.648 -43.547 2.896 -0.516 1.158 C17 9M0 17 9M0 C18 C15 C 0 1 Y N N 38.969 -32.290 -43.279 3.749 0.511 0.801 C18 9M0 18 9M0 C19 C16 C 0 1 Y N N 39.100 -33.610 -43.615 4.767 0.282 -0.111 C19 9M0 19 9M0 C20 C17 C 0 1 Y N N 38.083 -34.298 -44.195 4.928 -0.985 -0.665 C20 9M0 20 9M0 C21 C18 C 0 1 Y N N 36.867 -33.707 -44.438 4.069 -2.010 -0.302 C21 9M0 21 9M0 C22 C19 C 0 1 Y N N 36.725 -32.372 -44.112 3.059 -1.776 0.613 C22 9M0 22 9M0 O23 O3 O 0 1 N N N 40.173 -34.440 -43.403 5.725 1.108 -0.623 O23 9M0 23 9M0 C24 C20 C 0 1 N N N 39.817 -35.680 -44.003 6.218 0.440 -1.801 C24 9M0 24 9M0 O25 O4 O 0 1 N N N 38.484 -35.580 -44.484 5.988 -0.954 -1.525 O25 9M0 25 9M0 S26 S1 S 0 1 Y N N 38.207 -29.016 -36.871 -1.212 4.385 0.413 S26 9M0 26 9M0 C27 C21 C 0 1 Y N N 39.767 -28.726 -36.360 -2.640 4.986 -0.429 C27 9M0 27 9M0 C28 C22 C 0 1 Y N N 40.630 -28.915 -37.359 -3.347 3.933 -0.858 C28 9M0 28 9M0 N29 N2 N 0 1 Y N N 40.094 -29.301 -38.554 -2.846 2.754 -0.577 N29 9M0 29 9M0 F30 F1 F 0 1 N N N 33.201 -30.074 -37.388 -4.814 -1.828 -1.202 F30 9M0 30 9M0 H1 H1 H 0 1 N N N 30.999 -30.650 -38.600 -4.812 -4.401 -0.763 H1 9M0 31 9M0 H2 H2 H 0 1 N N N 30.841 -31.117 -41.022 -2.975 -5.658 0.283 H2 9M0 32 9M0 H3 H3 H 0 1 N N N 32.868 -31.124 -42.416 -0.935 -4.514 1.004 H3 9M0 33 9M0 H4 H4 H 0 1 N N N 39.430 -29.474 -41.055 0.666 2.252 1.509 H4 9M0 34 9M0 H5 H5 H 0 1 N N N 38.476 -29.617 -43.606 2.096 0.517 2.846 H5 9M0 35 9M0 H6 H6 H 0 1 N N N 36.690 -29.791 -43.686 1.582 -1.181 2.703 H6 9M0 36 9M0 H7 H7 H 0 1 N N N 39.785 -31.757 -42.814 3.622 1.493 1.232 H7 9M0 37 9M0 H8 H8 H 0 1 N N N 36.050 -34.267 -44.869 4.192 -2.994 -0.730 H8 9M0 38 9M0 H9 H9 H 0 1 N N N 35.782 -31.880 -44.300 2.392 -2.576 0.895 H9 9M0 39 9M0 H10 H10 H 0 1 N N N 39.883 -36.486 -43.257 5.658 0.754 -2.681 H10 9M0 40 9M0 H11 H11 H 0 1 N N N 40.041 -28.427 -35.359 -2.899 6.024 -0.574 H11 9M0 41 9M0 H12 H12 H 0 1 N N N 41.693 -28.771 -37.230 -4.271 4.047 -1.406 H12 9M0 42 9M0 H13 H13 H 0 1 N N N 40.498 -35.897 -44.839 7.282 0.636 -1.935 H13 9M0 43 # 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 9M0 O25 C20 SING N N 1 9M0 O25 C24 SING N N 2 9M0 C21 C20 SING Y N 3 9M0 C21 C22 DOUB Y N 4 9M0 C20 C19 DOUB Y N 5 9M0 C22 C17 SING Y N 6 9M0 C24 O23 SING N N 7 9M0 C19 O23 SING N N 8 9M0 C19 C18 SING Y N 9 9M0 C17 C18 DOUB Y N 10 9M0 C17 C16 SING N N 11 9M0 C16 C11 SING N N 12 9M0 C11 C8 DOUB Y N 13 9M0 C11 N12 SING Y N 14 9M0 O7 C8 SING N N 15 9M0 O7 C4 SING N N 16 9M0 C3 C4 DOUB Y N 17 9M0 C3 C2 SING Y N 18 9M0 C8 C9 SING Y N 19 9M0 N12 C13 SING Y N 20 9M0 C4 C5 SING Y N 21 9M0 C2 C1 DOUB Y N 22 9M0 C9 C13 DOUB Y N 23 9M0 C9 C10 SING N N 24 9M0 C13 C15 SING N N 25 9M0 C5 C10 SING N N 26 9M0 C5 C6 DOUB Y N 27 9M0 C1 C6 SING Y N 28 9M0 C10 O14 DOUB N N 29 9M0 C6 F30 SING N N 30 9M0 N29 C15 DOUB Y N 31 9M0 N29 C28 SING Y N 32 9M0 C15 S26 SING Y N 33 9M0 C28 C27 DOUB Y N 34 9M0 S26 C27 SING Y N 35 9M0 C1 H1 SING N N 36 9M0 C2 H2 SING N N 37 9M0 C3 H3 SING N N 38 9M0 N12 H4 SING N N 39 9M0 C16 H5 SING N N 40 9M0 C16 H6 SING N N 41 9M0 C18 H7 SING N N 42 9M0 C21 H8 SING N N 43 9M0 C22 H9 SING N N 44 9M0 C24 H10 SING N N 45 9M0 C27 H11 SING N N 46 9M0 C28 H12 SING N N 47 9M0 C24 H13 SING N N 48 # 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 9M0 SMILES ACDLabs 12.01 "c56c(C(c1c(c(nc1c2sccn2)Cc4cc3OCOc3cc4)O5)=O)c(F)ccc6" 9M0 InChI InChI 1.03 "InChI=1S/C22H13FN2O4S/c23-12-2-1-3-15-17(12)20(26)18-19(22-24-6-7-30-22)25-13(21(18)29-15)8-11-4-5-14-16(9-11)28-10-27-14/h1-7,9,25H,8,10H2" 9M0 InChIKey InChI 1.03 OJEBWOWPCAFLOP-UHFFFAOYSA-N 9M0 SMILES_CANONICAL CACTVS 3.385 "Fc1cccc2Oc3c(Cc4ccc5OCOc5c4)[nH]c(c6sccn6)c3C(=O)c12" 9M0 SMILES CACTVS 3.385 "Fc1cccc2Oc3c(Cc4ccc5OCOc5c4)[nH]c(c6sccn6)c3C(=O)c12" 9M0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)F)C(=O)c3c(c([nH]c3c4nccs4)Cc5ccc6c(c5)OCO6)O2" 9M0 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)F)C(=O)c3c(c([nH]c3c4nccs4)Cc5ccc6c(c5)OCO6)O2" # 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 9M0 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one" 9M0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(1,3-benzodioxol-5-ylmethyl)-8-fluoranyl-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 9M0 "Create component" 2018-05-31 PDBJ 9M0 "Initial release" 2018-09-19 RCSB #