data_89C # _chem_comp.id 89C _chem_comp.name "4-[(4-methoxy-3-oxidanyl-phenyl)-methyl-amino]chromen-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-18 _chem_comp.pdbx_modified_date 2018-06-15 _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 297.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 89C _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 5XKH _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 89C C21 C1 C 0 1 Y N N 13.998 167.022 -16.857 -3.513 -0.877 0.379 C21 89C 1 89C C10 C2 C 0 1 N N N 15.148 167.549 -22.888 1.322 1.394 1.067 C10 89C 2 89C C11 C3 C 0 1 N N N 14.631 167.272 -24.136 2.456 2.104 0.652 C11 89C 3 89C C15 C4 C 0 1 Y N N 11.054 166.420 -23.417 4.374 -0.332 -1.219 C15 89C 4 89C C14 C5 C 0 1 Y N N 12.469 166.804 -23.195 3.360 0.235 -0.457 C14 89C 5 89C C01 C6 C 0 1 N N N 13.588 163.456 -15.717 -5.002 1.691 -1.779 C01 89C 6 89C O02 O1 O 0 1 N N N 13.701 164.887 -15.742 -4.905 0.533 -0.947 O02 89C 7 89C C03 C7 C 0 1 Y N N 13.997 165.587 -16.944 -3.678 0.237 -0.439 C03 89C 8 89C C04 C8 C 0 1 Y N N 14.269 164.962 -18.175 -2.592 1.045 -0.737 C04 89C 9 89C C05 C9 C 0 1 Y N N 14.556 165.749 -19.318 -1.345 0.746 -0.222 C05 89C 10 89C C06 C10 C 0 1 Y N N 14.562 167.180 -19.250 -1.177 -0.365 0.594 C06 89C 11 89C N07 N1 N 0 1 N N N 14.855 167.957 -20.518 0.087 -0.666 1.115 N07 89C 12 89C C08 C11 C 0 1 N N N 15.806 168.976 -20.472 0.240 -1.757 2.080 C08 89C 13 89C C09 C12 C 0 1 N N N 14.320 167.548 -21.744 1.186 0.064 0.719 C09 89C 14 89C O12 O2 O 0 1 N N N 15.296 167.474 -25.120 2.567 3.277 0.964 O12 89C 15 89C O13 O3 O 0 1 N N N 13.335 166.777 -24.274 3.424 1.530 -0.080 O13 89C 16 89C C16 C13 C 0 1 Y N N 10.147 166.423 -22.365 4.288 -1.653 -1.605 C16 89C 17 89C C17 C14 C 0 1 Y N N 10.577 166.794 -21.091 3.207 -2.433 -1.224 C17 89C 18 89C C18 C15 C 0 1 Y N N 11.945 167.169 -20.868 2.185 -1.887 -0.477 C18 89C 19 89C C19 C16 C 0 1 Y N N 12.909 167.171 -21.944 2.255 -0.549 -0.088 C19 89C 20 89C C20 C17 C 0 1 Y N N 14.260 167.817 -18.002 -2.264 -1.173 0.899 C20 89C 21 89C O22 O4 O 0 1 N N N 13.700 167.561 -15.587 -4.578 -1.670 0.672 O22 89C 22 89C H1 H1 H 0 1 N N N 16.200 167.770 -22.784 0.562 1.882 1.659 H1 89C 23 89C H2 H2 H 0 1 N N N 10.726 166.135 -24.406 5.228 0.262 -1.508 H2 89C 24 89C H3 H3 H 0 1 N N N 13.356 163.124 -14.694 -4.348 1.572 -2.643 H3 89C 25 89C H4 H4 H 0 1 N N N 12.783 163.140 -16.397 -6.031 1.811 -2.115 H4 89C 26 89C H5 H5 H 0 1 N N N 14.539 163.008 -16.041 -4.699 2.571 -1.212 H5 89C 27 89C H6 H6 H 0 1 N N N 14.259 163.885 -18.249 -2.721 1.909 -1.371 H6 89C 28 89C H7 H7 H 0 1 N N N 14.774 165.262 -20.257 -0.499 1.375 -0.458 H7 89C 29 89C H8 H8 H 0 1 N N N 16.103 169.154 -19.428 0.345 -2.702 1.547 H8 89C 30 89C H9 H9 H 0 1 N N N 16.688 168.681 -21.059 1.128 -1.582 2.688 H9 89C 31 89C H10 H10 H 0 1 N N N 15.377 169.897 -20.893 -0.638 -1.798 2.724 H10 89C 32 89C H11 H11 H 0 1 N N N 9.118 166.141 -22.532 5.079 -2.089 -2.197 H11 89C 33 89C H12 H12 H 0 1 N N N 9.877 166.799 -20.268 3.153 -3.466 -1.534 H12 89C 34 89C H13 H13 H 0 1 N N N 12.260 167.455 -19.875 1.336 -2.491 -0.195 H13 89C 35 89C H14 H14 H 0 1 N N N 14.232 168.895 -17.934 -2.134 -2.038 1.533 H14 89C 36 89C H15 H15 H 0 1 N N N 13.560 166.854 -14.968 -4.712 -2.395 0.046 H15 89C 37 # 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 89C O12 C11 DOUB N N 1 89C O13 C11 SING N N 2 89C O13 C14 SING N N 3 89C C11 C10 SING N N 4 89C C15 C14 DOUB Y N 5 89C C15 C16 SING Y N 6 89C C14 C19 SING Y N 7 89C C10 C09 DOUB N N 8 89C C16 C17 DOUB Y N 9 89C C19 C09 SING N N 10 89C C19 C18 DOUB Y N 11 89C C09 N07 SING N N 12 89C C17 C18 SING Y N 13 89C N07 C08 SING N N 14 89C N07 C06 SING N N 15 89C C05 C06 DOUB Y N 16 89C C05 C04 SING Y N 17 89C C06 C20 SING Y N 18 89C C04 C03 DOUB Y N 19 89C C20 C21 DOUB Y N 20 89C C03 C21 SING Y N 21 89C C03 O02 SING N N 22 89C C21 O22 SING N N 23 89C O02 C01 SING N N 24 89C C10 H1 SING N N 25 89C C15 H2 SING N N 26 89C C01 H3 SING N N 27 89C C01 H4 SING N N 28 89C C01 H5 SING N N 29 89C C04 H6 SING N N 30 89C C05 H7 SING N N 31 89C C08 H8 SING N N 32 89C C08 H9 SING N N 33 89C C08 H10 SING N N 34 89C C16 H11 SING N N 35 89C C17 H12 SING N N 36 89C C18 H13 SING N N 37 89C C20 H14 SING N N 38 89C O22 H15 SING N N 39 # 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 89C InChI InChI 1.03 "InChI=1S/C17H15NO4/c1-18(11-7-8-16(21-2)14(19)9-11)13-10-17(20)22-15-6-4-3-5-12(13)15/h3-10,19H,1-2H3" 89C InChIKey InChI 1.03 RYPRBMJTFFTZNM-UHFFFAOYSA-N 89C SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1O)N(C)C2=CC(=O)Oc3ccccc23" 89C SMILES CACTVS 3.385 "COc1ccc(cc1O)N(C)C2=CC(=O)Oc3ccccc23" 89C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(c1ccc(c(c1)O)OC)C2=CC(=O)Oc3c2cccc3" 89C SMILES "OpenEye OEToolkits" 2.0.6 "CN(c1ccc(c(c1)O)OC)C2=CC(=O)Oc3c2cccc3" # 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 89C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(4-methoxy-3-oxidanyl-phenyl)-methyl-amino]chromen-2-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 89C "Create component" 2017-05-18 PDBJ 89C "Initial release" 2018-06-20 RCSB #