data_E8Z # _chem_comp.id E8Z _chem_comp.name "~{N}-(3,4-dimethylphenyl)-4-oxidanylidene-chromene-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-05 _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 293.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E8Z _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 6FVZ _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 E8Z OAD O1 O 0 1 N N N 52.702 156.391 26.932 -1.245 -1.409 0.925 OAD E8Z 1 E8Z CAT C1 C 0 1 N N N 52.373 155.183 26.988 -1.865 -0.486 0.427 CAT E8Z 2 E8Z CAV C2 C 0 1 Y N N 52.842 154.203 26.020 -3.313 -0.573 0.147 CAV E8Z 3 E8Z CAJ C3 C 0 1 Y N N 53.603 154.556 24.909 -3.990 -1.789 0.190 CAJ E8Z 4 E8Z CAF C4 C 0 1 Y N N 54.021 153.573 24.000 -5.340 -1.826 -0.085 CAF E8Z 5 E8Z CAE C5 C 0 1 Y N N 53.704 152.239 24.174 -6.018 -0.658 -0.403 CAE E8Z 6 E8Z CAI C6 C 0 1 Y N N 52.943 151.886 25.274 -5.358 0.551 -0.447 CAI E8Z 7 E8Z CAU C7 C 0 1 Y N N 52.518 152.857 26.184 -3.997 0.613 -0.170 CAU E8Z 8 E8Z OAN O2 O 0 1 N N N 51.768 152.434 27.261 -3.347 1.792 -0.199 OAN E8Z 9 E8Z CAK C8 C 0 1 N N N 51.343 153.351 28.218 -2.021 1.854 -0.235 CAK E8Z 10 E8Z CAS C9 C 0 1 N N N 51.474 154.721 28.033 -1.218 0.794 0.071 CAS E8Z 11 E8Z CAO C10 C 0 1 N N N 50.781 155.630 29.000 0.249 0.921 0.041 CAO E8Z 12 E8Z OAC O3 O 0 1 N N N 49.952 155.141 29.769 0.761 1.984 -0.255 OAC E8Z 13 E8Z NAM N1 N 0 1 N N N 51.040 156.959 29.037 1.023 -0.140 0.343 NAM E8Z 14 E8Z CAR C11 C 0 1 Y N N 50.482 158.011 29.833 2.414 -0.048 0.221 CAR E8Z 15 E8Z CAL C12 C 0 1 Y N N 49.228 157.968 30.451 3.150 -1.149 -0.196 CAL E8Z 16 E8Z CAQ C13 C 0 1 Y N N 48.758 159.051 31.198 4.523 -1.054 -0.315 CAQ E8Z 17 E8Z CAB C14 C 0 1 N N N 47.415 158.903 31.844 5.323 -2.248 -0.768 CAB E8Z 18 E8Z CAP C15 C 0 1 Y N N 49.528 160.215 31.335 5.164 0.135 -0.019 CAP E8Z 19 E8Z CAA C16 C 0 1 N N N 49.071 161.392 32.149 6.662 0.235 -0.150 CAA E8Z 20 E8Z CAG C17 C 0 1 Y N N 50.785 160.266 30.718 4.433 1.233 0.397 CAG E8Z 21 E8Z CAH C18 C 0 1 Y N N 51.240 159.181 29.964 3.060 1.146 0.513 CAH E8Z 22 E8Z H1 H1 H 0 1 N N N 53.872 155.589 24.747 -3.460 -2.697 0.437 H1 E8Z 23 E8Z H2 H2 H 0 1 N N N 54.606 153.866 23.141 -5.871 -2.766 -0.054 H2 E8Z 24 E8Z H3 H3 H 0 1 N N N 54.041 151.492 23.470 -7.076 -0.697 -0.619 H3 E8Z 25 E8Z H4 H4 H 0 1 N N N 52.675 150.851 25.431 -5.899 1.452 -0.696 H4 E8Z 26 E8Z H5 H5 H 0 1 N N N 50.898 152.986 29.132 -1.557 2.788 -0.516 H5 E8Z 27 E8Z H8 H8 H 0 1 N N N 51.746 157.259 28.395 0.617 -0.968 0.643 H8 E8Z 28 E8Z H9 H9 H 0 1 N N N 48.614 157.085 30.349 2.651 -2.078 -0.428 H9 E8Z 29 E8Z H10 H10 H 0 1 N N N 47.536 158.474 32.849 5.411 -2.236 -1.854 H10 E8Z 30 E8Z H11 H11 H 0 1 N N N 46.935 159.890 31.922 6.317 -2.209 -0.323 H11 E8Z 31 E8Z H12 H12 H 0 1 N N N 46.786 158.237 31.235 4.820 -3.163 -0.455 H12 E8Z 32 E8Z H13 H13 H 0 1 N N N 48.515 162.090 31.506 6.918 0.559 -1.158 H13 E8Z 33 E8Z H14 H14 H 0 1 N N N 48.418 161.044 32.962 7.043 0.958 0.572 H14 E8Z 34 E8Z H15 H15 H 0 1 N N N 49.946 161.905 32.575 7.109 -0.740 0.043 H15 E8Z 35 E8Z H16 H16 H 0 1 N N N 51.403 161.145 30.825 4.937 2.160 0.627 H16 E8Z 36 E8Z H17 H17 H 0 1 N N N 52.199 159.246 29.471 2.489 2.006 0.833 H17 E8Z 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 E8Z CAF CAE DOUB Y N 1 E8Z CAF CAJ SING Y N 2 E8Z CAE CAI SING Y N 3 E8Z CAJ CAV DOUB Y N 4 E8Z CAI CAU DOUB Y N 5 E8Z CAV CAU SING Y N 6 E8Z CAV CAT SING N N 7 E8Z CAU OAN SING N N 8 E8Z OAD CAT DOUB N N 9 E8Z CAT CAS SING N N 10 E8Z OAN CAK SING N N 11 E8Z CAS CAK DOUB N N 12 E8Z CAS CAO SING N N 13 E8Z CAO NAM SING N N 14 E8Z CAO OAC DOUB N N 15 E8Z NAM CAR SING N N 16 E8Z CAR CAH DOUB Y N 17 E8Z CAR CAL SING Y N 18 E8Z CAH CAG SING Y N 19 E8Z CAL CAQ DOUB Y N 20 E8Z CAG CAP DOUB Y N 21 E8Z CAQ CAP SING Y N 22 E8Z CAQ CAB SING N N 23 E8Z CAP CAA SING N N 24 E8Z CAJ H1 SING N N 25 E8Z CAF H2 SING N N 26 E8Z CAE H3 SING N N 27 E8Z CAI H4 SING N N 28 E8Z CAK H5 SING N N 29 E8Z NAM H8 SING N N 30 E8Z CAL H9 SING N N 31 E8Z CAB H10 SING N N 32 E8Z CAB H11 SING N N 33 E8Z CAB H12 SING N N 34 E8Z CAA H13 SING N N 35 E8Z CAA H14 SING N N 36 E8Z CAA H15 SING N N 37 E8Z CAG H16 SING N N 38 E8Z CAH H17 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 E8Z InChI InChI 1.03 "InChI=1S/C18H15NO3/c1-11-7-8-13(9-12(11)2)19-18(21)15-10-22-16-6-4-3-5-14(16)17(15)20/h3-10H,1-2H3,(H,19,21)" E8Z InChIKey InChI 1.03 WDCZOLPCRVTBPH-UHFFFAOYSA-N E8Z SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(NC(=O)C2=COc3ccccc3C2=O)cc1C" E8Z SMILES CACTVS 3.385 "Cc1ccc(NC(=O)C2=COc3ccccc3C2=O)cc1C" E8Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1C)NC(=O)C2=COc3ccccc3C2=O" E8Z SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1C)NC(=O)C2=COc3ccccc3C2=O" # 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 E8Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3,4-dimethylphenyl)-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 E8Z "Create component" 2018-03-05 EBI E8Z "Other modification" 2018-03-06 EBI E8Z "Initial release" 2018-04-25 RCSB #