data_2R4 # _chem_comp.id 2R4 _chem_comp.name "8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H19 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms NU7441 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-10 _chem_comp.pdbx_modified_date 2021-03-01 _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 413.488 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2R4 _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 4O72 _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 2R4 O01 O01 O 0 1 N N N 129.252 -3.979 0.104 -5.131 0.060 -1.188 O01 2R4 1 2R4 C02 C02 C 0 1 N N N 128.211 -4.658 -0.097 -4.015 0.009 -0.697 C02 2R4 2 2R4 C03 C03 C 0 1 Y N N 126.997 -4.400 0.589 -3.192 1.226 -0.534 C03 2R4 3 2R4 C04 C04 C 0 1 Y N N 125.842 -5.180 0.307 -1.920 1.099 0.038 C04 2R4 4 2R4 C05 C05 C 0 1 Y N N 124.580 -4.940 0.917 -1.125 2.241 0.200 C05 2R4 5 2R4 C06 C06 C 0 1 Y N N 123.469 -5.771 0.579 0.225 2.130 0.803 C06 2R4 6 2R4 C07 C07 C 0 1 Y N N 123.025 -5.905 -0.759 0.489 2.732 2.024 C07 2R4 7 2R4 C08 C08 C 0 1 Y N N 121.941 -6.740 -1.101 1.749 2.628 2.588 C08 2R4 8 2R4 C09 C09 C 0 1 Y N N 121.270 -7.470 -0.112 2.743 1.931 1.944 C09 2R4 9 2R4 C10 C10 C 0 1 Y N N 121.693 -7.358 1.233 2.497 1.312 0.702 C10 2R4 10 2R4 C11 C11 C 0 1 Y N N 122.779 -6.512 1.540 1.236 1.407 0.135 C11 2R4 11 2R4 S12 S12 S 0 1 Y N N 123.079 -6.523 3.273 1.178 0.551 -1.398 S12 2R4 12 2R4 C13 C13 C 0 1 Y N N 121.830 -7.713 3.569 2.857 0.047 -1.287 C13 2R4 13 2R4 C14 C14 C 0 1 Y N N 121.175 -8.027 2.363 3.438 0.531 -0.123 C14 2R4 14 2R4 C15 C15 C 0 1 Y N N 120.122 -8.965 2.403 4.787 0.232 0.148 C15 2R4 15 2R4 C16 C16 C 0 1 Y N N 119.736 -9.516 3.631 5.524 -0.515 -0.738 C16 2R4 16 2R4 C17 C17 C 0 1 Y N N 120.412 -9.192 4.819 4.945 -0.982 -1.908 C17 2R4 17 2R4 C18 C18 C 0 1 Y N N 121.471 -8.282 4.799 3.621 -0.719 -2.176 C18 2R4 18 2R4 C19 C19 C 0 1 Y N N 124.519 -3.938 1.896 -1.609 3.480 -0.207 C19 2R4 19 2R4 C20 C20 C 0 1 Y N N 125.640 -3.135 2.177 -2.868 3.592 -0.770 C20 2R4 20 2R4 C21 C21 C 0 1 Y N N 126.859 -3.355 1.528 -3.661 2.476 -0.936 C21 2R4 21 2R4 O22 O22 O 0 1 N N N 125.964 -6.160 -0.621 -1.475 -0.114 0.424 O22 2R4 22 2R4 C23 C23 C 0 1 N N N 127.076 -6.387 -1.360 -2.212 -1.224 0.282 C23 2R4 23 2R4 N24 N24 N 0 1 N N N 126.927 -7.331 -2.333 -1.691 -2.420 0.705 N24 2R4 24 2R4 C25 C25 C 0 1 N N N 125.675 -8.048 -2.494 -2.040 -3.680 0.030 C25 2R4 25 2R4 C26 C26 C 0 1 N N N 125.144 -7.837 -3.923 -0.743 -4.426 -0.303 C26 2R4 26 2R4 O27 O27 O 0 1 N N N 126.177 -8.174 -4.859 0.052 -4.539 0.880 O27 2R4 27 2R4 C28 C28 C 0 1 N N N 127.322 -7.327 -4.701 0.470 -3.286 1.426 C28 2R4 28 2R4 C29 C29 C 0 1 N N N 127.951 -7.588 -3.325 -0.760 -2.480 1.844 C29 2R4 29 2R4 C30 C30 C 0 1 N N N 128.235 -5.630 -1.101 -3.463 -1.209 -0.257 C30 2R4 30 2R4 H071 H071 H 0 0 N N N 123.530 -5.353 -1.538 -0.287 3.281 2.535 H071 2R4 31 2R4 H081 H081 H 0 0 N N N 121.627 -6.817 -2.131 1.952 3.098 3.539 H081 2R4 32 2R4 H091 H091 H 0 0 N N N 120.440 -8.110 -0.373 3.723 1.858 2.393 H091 2R4 33 2R4 H151 H151 H 0 0 N N N 119.617 -9.256 1.493 5.245 0.593 1.057 H151 2R4 34 2R4 H161 H161 H 0 0 N N N 118.903 -10.203 3.665 6.558 -0.739 -0.523 H161 2R4 35 2R4 H171 H171 H 0 0 N N N 120.112 -9.648 5.751 5.529 -1.568 -2.602 H171 2R4 36 2R4 H181 H181 H 0 0 N N N 121.999 -8.024 5.705 3.174 -1.089 -3.087 H181 2R4 37 2R4 H191 H191 H 0 0 N N N 123.600 -3.781 2.441 -0.997 4.361 -0.082 H191 2R4 38 2R4 H201 H201 H 0 0 N N N 125.558 -2.339 2.903 -3.233 4.560 -1.081 H201 2R4 39 2R4 H211 H211 H 0 0 N N N 127.704 -2.719 1.747 -4.643 2.570 -1.377 H211 2R4 40 2R4 H252 H252 H 0 0 N N N 124.939 -7.669 -1.770 -2.657 -4.291 0.690 H252 2R4 41 2R4 H251 H251 H 0 0 N N N 125.842 -9.121 -2.319 -2.587 -3.465 -0.888 H251 2R4 42 2R4 H261 H261 H 0 0 N N N 124.854 -6.784 -4.057 -0.982 -5.422 -0.677 H261 2R4 43 2R4 H262 H262 H 0 0 N N N 124.269 -8.483 -4.091 -0.190 -3.874 -1.062 H262 2R4 44 2R4 H282 H282 H 0 0 N N N 128.056 -7.548 -5.490 1.105 -3.461 2.295 H282 2R4 45 2R4 H281 H281 H 0 0 N N N 127.014 -6.273 -4.772 1.028 -2.729 0.673 H281 2R4 46 2R4 H291 H291 H 0 0 N N N 128.289 -8.633 -3.257 -0.460 -1.472 2.128 H291 2R4 47 2R4 H292 H292 H 0 0 N N N 128.807 -6.915 -3.167 -1.250 -2.969 2.686 H292 2R4 48 2R4 H301 H301 H 0 0 N N N 129.135 -5.799 -1.674 -4.024 -2.127 -0.354 H301 2R4 49 # # 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 2R4 O27 C28 SING N N 1 2R4 O27 C26 SING N N 2 2R4 C28 C29 SING N N 3 2R4 C26 C25 SING N N 4 2R4 C29 N24 SING N N 5 2R4 C25 N24 SING N N 6 2R4 N24 C23 SING N N 7 2R4 C23 C30 DOUB N N 8 2R4 C23 O22 SING N N 9 2R4 C08 C07 DOUB Y N 10 2R4 C08 C09 SING Y N 11 2R4 C30 C02 SING N N 12 2R4 C07 C06 SING Y N 13 2R4 O22 C04 SING N N 14 2R4 C09 C10 DOUB Y N 15 2R4 C02 O01 DOUB N N 16 2R4 C02 C03 SING N N 17 2R4 C04 C03 DOUB Y N 18 2R4 C04 C05 SING Y N 19 2R4 C06 C05 SING N N 20 2R4 C06 C11 DOUB Y N 21 2R4 C03 C21 SING Y N 22 2R4 C05 C19 DOUB Y N 23 2R4 C10 C11 SING Y N 24 2R4 C10 C14 SING Y N 25 2R4 C21 C20 DOUB Y N 26 2R4 C11 S12 SING Y N 27 2R4 C19 C20 SING Y N 28 2R4 C14 C15 DOUB Y N 29 2R4 C14 C13 SING Y N 30 2R4 C15 C16 SING Y N 31 2R4 S12 C13 SING Y N 32 2R4 C13 C18 DOUB Y N 33 2R4 C16 C17 DOUB Y N 34 2R4 C18 C17 SING Y N 35 2R4 C07 H071 SING N N 36 2R4 C08 H081 SING N N 37 2R4 C09 H091 SING N N 38 2R4 C15 H151 SING N N 39 2R4 C16 H161 SING N N 40 2R4 C17 H171 SING N N 41 2R4 C18 H181 SING N N 42 2R4 C19 H191 SING N N 43 2R4 C20 H201 SING N N 44 2R4 C21 H211 SING N N 45 2R4 C25 H252 SING N N 46 2R4 C25 H251 SING N N 47 2R4 C26 H261 SING N N 48 2R4 C26 H262 SING N N 49 2R4 C28 H282 SING N N 50 2R4 C28 H281 SING N N 51 2R4 C29 H291 SING N N 52 2R4 C29 H292 SING N N 53 2R4 C30 H301 SING N N 54 # # 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 2R4 SMILES ACDLabs 12.01 "O=C5c6cccc(c2cccc1c3c(sc12)cccc3)c6OC(N4CCOCC4)=C5" 2R4 InChI InChI 1.03 "InChI=1S/C25H19NO3S/c27-21-15-23(26-11-13-28-14-12-26)29-24-17(6-3-9-20(21)24)19-8-4-7-18-16-5-1-2-10-22(16)30-25(18)19/h1-10,15H,11-14H2" 2R4 InChIKey InChI 1.03 JAMULYFATHSZJM-UHFFFAOYSA-N 2R4 SMILES_CANONICAL CACTVS 3.385 "O=C1C=C(Oc2c1cccc2c3cccc4c3sc5ccccc45)N6CCOCC6" 2R4 SMILES CACTVS 3.385 "O=C1C=C(Oc2c1cccc2c3cccc4c3sc5ccccc45)N6CCOCC6" 2R4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c3cccc(c3s2)c4cccc5c4OC(=CC5=O)N6CCOCC6" 2R4 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c3cccc(c3s2)c4cccc5c4OC(=CC5=O)N6CCOCC6" # # 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 2R4 "SYSTEMATIC NAME" ACDLabs 12.01 "8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-one" 2R4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 8-dibenzothiophen-4-yl-2-morpholin-4-yl-chromen-4-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 2R4 "Create component" 2014-01-10 RCSB 2R4 "Initial release" 2014-03-05 RCSB 2R4 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2R4 _pdbx_chem_comp_synonyms.name NU7441 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##