data_LFW # _chem_comp.id LFW _chem_comp.name "(3-iodanylphenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H11 I O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-14 _chem_comp.pdbx_modified_date 2020-05-15 _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 406.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LFW _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6SJU _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 LFW O5 O1 O 0 1 N N N -15.449 -15.666 52.526 0.746 0.887 1.534 O5 LFW 1 LFW C16 C1 C 0 1 N N N -16.103 -14.715 52.871 1.047 0.800 0.359 C16 LFW 2 LFW O4 O2 O 0 1 N N N -17.405 -14.537 52.540 0.123 1.042 -0.592 O4 LFW 3 LFW C15 C2 C 0 1 N N N -15.623 -13.628 53.763 2.419 0.435 -0.023 C15 LFW 4 LFW C23 C3 C 0 1 N N N -15.879 -12.218 53.417 2.819 0.325 -1.438 C23 LFW 5 LFW O6 O3 O 0 1 N N N -16.497 -11.814 52.464 2.003 0.064 -2.303 O6 LFW 6 LFW C14 C4 C 0 1 N N N -14.971 -13.931 54.911 3.395 0.184 0.934 C14 LFW 7 LFW C13 C5 C 0 1 Y N N -14.527 -12.909 55.821 4.702 -0.134 0.482 C13 LFW 8 LFW C1 C6 C 0 1 Y N N -14.758 -11.576 55.469 5.027 0.015 -0.880 C1 LFW 9 LFW O1 O4 O 0 1 N N N -15.416 -11.257 54.293 4.120 0.525 -1.745 O1 LFW 10 LFW C12 C7 C 0 1 Y N N -13.917 -13.167 57.054 5.678 -0.581 1.383 C12 LFW 11 LFW C4 C8 C 0 1 Y N N -13.552 -12.135 57.919 6.921 -0.914 0.928 C4 LFW 12 LFW C3 C9 C 0 1 Y N N -13.791 -10.821 57.524 7.232 -0.802 -0.421 C3 LFW 13 LFW C2 C10 C 0 1 Y N N -14.386 -10.532 56.306 6.296 -0.337 -1.321 C2 LFW 14 LFW C5 C11 C 0 1 N N N -12.942 -12.439 59.268 7.965 -1.407 1.896 C5 LFW 15 LFW H2 H2 H 0 1 N N N -14.779 -14.967 55.149 3.166 0.229 1.988 H2 LFW 16 LFW H3 H3 H 0 1 N N N -13.724 -14.190 57.343 5.448 -0.661 2.435 H3 LFW 17 LFW H4 H4 H 0 1 N N N -13.507 -10.011 58.180 8.216 -1.080 -0.768 H4 LFW 18 LFW H5 H5 H 0 1 N N N -14.558 -9.507 56.011 6.549 -0.249 -2.367 H5 LFW 19 LFW H6 H6 H 0 1 N N N -11.847 -12.479 59.175 7.902 -2.493 1.977 H6 LFW 20 LFW H7 H7 H 0 1 N N N -13.220 -11.650 59.982 8.955 -1.127 1.537 H7 LFW 21 LFW H8 H8 H 0 1 N N N -13.315 -13.409 59.629 7.793 -0.960 2.875 H8 LFW 22 LFW C6 C12 C 0 1 Y N N ? ? ? -1.148 1.280 -0.173 C6 LFW 23 LFW C7 C13 C 0 1 Y N N ? ? ? -1.484 2.516 0.361 C7 LFW 24 LFW C8 C14 C 0 1 Y N N ? ? ? -2.776 2.755 0.785 C8 LFW 25 LFW C9 C15 C 0 1 Y N N ? ? ? -3.735 1.763 0.680 C9 LFW 26 LFW C10 C16 C 0 1 Y N N ? ? ? -3.402 0.531 0.149 C10 LFW 27 LFW C11 C17 C 0 1 Y N N ? ? ? -2.112 0.289 -0.284 C11 LFW 28 LFW I1 I1 I 0 1 N N N ? ? ? -4.857 -0.969 -0.008 I1 LFW 29 LFW H1 H1 H 0 1 N N N ? ? ? -0.736 3.290 0.444 H1 LFW 30 LFW H9 H9 H 0 1 N N N ? ? ? -3.038 3.716 1.201 H9 LFW 31 LFW H10 H10 H 0 1 N N N ? ? ? -4.745 1.952 1.013 H10 LFW 32 LFW H11 H11 H 0 1 N N N ? ? ? -1.852 -0.674 -0.698 H11 LFW 33 # # 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 LFW O6 C23 DOUB N N 1 LFW O5 C16 DOUB N N 2 LFW O4 C16 SING N N 3 LFW C16 C15 SING N N 4 LFW C23 C15 SING N N 5 LFW C23 O1 SING N N 6 LFW C15 C14 DOUB N N 7 LFW O1 C1 SING N N 8 LFW C14 C13 SING N N 9 LFW C1 C13 DOUB Y N 10 LFW C1 C2 SING Y N 11 LFW C13 C12 SING Y N 12 LFW C2 C3 DOUB Y N 13 LFW C12 C4 DOUB Y N 14 LFW C3 C4 SING Y N 15 LFW C4 C5 SING N N 16 LFW C14 H2 SING N N 17 LFW C12 H3 SING N N 18 LFW C3 H4 SING N N 19 LFW C2 H5 SING N N 20 LFW C5 H6 SING N N 21 LFW C5 H7 SING N N 22 LFW C5 H8 SING N N 23 LFW O4 C6 SING N N 24 LFW C6 C7 SING Y N 25 LFW C7 C8 DOUB Y N 26 LFW C8 C9 SING Y N 27 LFW C9 C10 DOUB Y N 28 LFW C10 C11 SING Y N 29 LFW C11 C6 DOUB Y N 30 LFW C10 I1 SING N N 31 LFW C7 H1 SING N N 32 LFW C8 H9 SING N N 33 LFW C9 H10 SING N N 34 LFW C11 H11 SING N N 35 # # 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 LFW InChI InChI 1.03 "InChI=1S/C17H11IO4/c1-10-5-6-15-11(7-10)8-14(17(20)22-15)16(19)21-13-4-2-3-12(18)9-13/h2-9H,1H3" LFW InChIKey InChI 1.03 OUKFXYLCMXELAC-UHFFFAOYSA-N LFW SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(I)c3" LFW SMILES CACTVS 3.385 "Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(I)c3" LFW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)C=C(C(=O)O2)C(=O)Oc3cccc(c3)I" LFW SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)C=C(C(=O)O2)C(=O)Oc3cccc(c3)I" # _pdbx_chem_comp_identifier.comp_id LFW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3-iodanylphenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LFW "Create component" 2019-08-14 EBI LFW "Initial release" 2020-05-20 RCSB ##