data_E98 # _chem_comp.id E98 _chem_comp.name "~{N}-(3-fluorophenyl)-4-oxidanylidene-chromene-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H10 F N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-06 _chem_comp.pdbx_modified_date 2018-04-20 _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 283.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E98 _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 6FWC _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 E98 OAB O1 O 0 1 N N N 52.845 155.859 27.238 -0.953 -1.387 0.934 OAB E98 1 E98 CAS C1 C 0 1 N N N 52.460 154.692 27.241 -1.589 -0.477 0.432 CAS E98 2 E98 CAU C2 C 0 1 Y N N 52.901 153.792 26.245 -3.036 -0.587 0.154 CAU E98 3 E98 CAJ C3 C 0 1 Y N N 53.659 154.205 25.138 -3.694 -1.814 0.206 CAJ E98 4 E98 CAE C4 C 0 1 Y N N 54.064 153.277 24.175 -5.044 -1.873 -0.066 CAE E98 5 E98 CAD C5 C 0 1 Y N N 53.737 151.927 24.264 -5.740 -0.718 -0.390 CAD E98 6 E98 CAI C6 C 0 1 Y N N 52.974 151.516 25.348 -5.100 0.501 -0.442 CAI E98 7 E98 CAT C7 C 0 1 Y N N 52.571 152.437 26.312 -3.738 0.585 -0.169 CAT E98 8 E98 OAN O2 O 0 1 N N N 51.832 152.009 27.376 -3.108 1.775 -0.205 OAN E98 9 E98 CAK C8 C 0 1 N N N 51.237 152.905 28.222 -1.782 1.857 -0.244 CAK E98 10 E98 CAR C9 C 0 1 N N N 51.584 154.261 28.262 -0.962 0.811 0.066 CAR E98 11 E98 CAO C10 C 0 1 N N N 50.858 155.108 29.178 0.502 0.961 0.033 CAO E98 12 E98 OAA O3 O 0 1 N N N 49.985 154.613 29.889 0.997 2.030 -0.270 OAA E98 13 E98 NAM N1 N 0 1 N N N 51.217 156.411 29.282 1.293 -0.086 0.339 NAM E98 14 E98 CAQ C11 C 0 1 Y N N 50.546 157.383 29.958 2.682 0.027 0.215 CAQ E98 15 E98 CAL C12 C 0 1 Y N N 49.237 157.298 30.466 3.435 -1.065 -0.197 CAL E98 16 E98 CAP C13 C 0 1 Y N N 48.667 158.381 31.120 4.807 -0.949 -0.320 CAP E98 17 E98 FAC F1 F 0 1 N N N 47.414 158.269 31.602 5.541 -2.010 -0.721 FAC E98 18 E98 CAG C14 C 0 1 Y N N 49.350 159.588 31.299 5.430 0.254 -0.031 CAG E98 19 E98 CAF C15 C 0 1 Y N N 50.660 159.689 30.809 4.682 1.341 0.380 CAF E98 20 E98 CAH C16 C 0 1 Y N N 51.230 158.602 30.139 3.310 1.233 0.498 CAH E98 21 E98 H1 H1 H 0 1 N N N 53.930 155.245 25.030 -3.150 -2.712 0.458 H1 E98 22 E98 H2 H2 H 0 1 N N N 54.650 153.618 23.334 -5.560 -2.821 -0.028 H2 E98 23 E98 H3 H3 H 0 1 N N N 54.066 151.223 23.514 -6.797 -0.775 -0.604 H3 E98 24 E98 H4 H4 H 0 1 N N N 52.692 150.478 25.444 -5.655 1.392 -0.696 H4 E98 25 E98 H5 H5 H 0 1 N N N 50.465 152.550 28.889 -1.333 2.796 -0.532 H5 E98 26 E98 H6 H6 H 0 1 N N N 52.058 156.685 28.816 0.900 -0.918 0.646 H6 E98 27 E98 H7 H7 H 0 1 N N N 48.673 156.385 30.346 2.949 -2.003 -0.422 H7 E98 28 E98 H8 H8 H 0 1 N N N 48.881 160.421 31.802 6.502 0.343 -0.128 H8 E98 29 E98 H9 H9 H 0 1 N N N 51.224 160.599 30.948 5.170 2.278 0.604 H9 E98 30 E98 H10 H10 H 0 1 N N N 52.231 158.700 29.746 2.726 2.084 0.815 H10 E98 31 # 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 E98 CAE CAD DOUB Y N 1 E98 CAE CAJ SING Y N 2 E98 CAD CAI SING Y N 3 E98 CAJ CAU DOUB Y N 4 E98 CAI CAT DOUB Y N 5 E98 CAU CAT SING Y N 6 E98 CAU CAS SING N N 7 E98 CAT OAN SING N N 8 E98 OAB CAS DOUB N N 9 E98 CAS CAR SING N N 10 E98 OAN CAK SING N N 11 E98 CAK CAR DOUB N N 12 E98 CAR CAO SING N N 13 E98 CAO NAM SING N N 14 E98 CAO OAA DOUB N N 15 E98 NAM CAQ SING N N 16 E98 CAQ CAH DOUB Y N 17 E98 CAQ CAL SING Y N 18 E98 CAH CAF SING Y N 19 E98 CAL CAP DOUB Y N 20 E98 CAF CAG DOUB Y N 21 E98 CAP CAG SING Y N 22 E98 CAP FAC SING N N 23 E98 CAJ H1 SING N N 24 E98 CAE H2 SING N N 25 E98 CAD H3 SING N N 26 E98 CAI H4 SING N N 27 E98 CAK H5 SING N N 28 E98 NAM H6 SING N N 29 E98 CAL H7 SING N N 30 E98 CAG H8 SING N N 31 E98 CAF H9 SING N N 32 E98 CAH H10 SING N N 33 # 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 E98 InChI InChI 1.03 "InChI=1S/C16H10FNO3/c17-10-4-3-5-11(8-10)18-16(20)13-9-21-14-7-2-1-6-12(14)15(13)19/h1-9H,(H,18,20)" E98 InChIKey InChI 1.03 OUROIBLACYVZRJ-UHFFFAOYSA-N E98 SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(NC(=O)C2=COc3ccccc3C2=O)c1" E98 SMILES CACTVS 3.385 "Fc1cccc(NC(=O)C2=COc3ccccc3C2=O)c1" E98 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)C(=CO2)C(=O)Nc3cccc(c3)F" E98 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)C(=CO2)C(=O)Nc3cccc(c3)F" # 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 E98 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3-fluorophenyl)-4-oxidanylidene-chromene-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E98 "Create component" 2018-03-06 RCSB E98 "Initial release" 2018-04-25 RCSB #