data_YE5 # _chem_comp.id YE5 _chem_comp.name "1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-16 _chem_comp.pdbx_modified_date 2018-01-12 _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 308.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YE5 _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 5MPN _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 YE5 CAA C1 C 0 1 N N N -15.734 -14.796 -2.462 -2.279 4.681 0.924 CAA YE5 1 YE5 CAB C2 C 0 1 N N N -9.379 -12.015 2.887 -2.168 -4.044 -0.561 CAB YE5 2 YE5 CAD C3 C 0 1 Y N N -11.327 -17.910 1.094 1.625 2.122 -1.730 CAD YE5 3 YE5 CAE C4 C 0 1 Y N N -11.207 -16.578 0.704 0.350 1.699 -1.413 CAE YE5 4 YE5 CAF C5 C 0 1 Y N N -12.537 -18.370 1.602 2.725 1.461 -1.219 CAF YE5 5 YE5 CAG C6 C 0 1 Y N N -11.632 -11.604 -0.154 -3.786 -0.681 0.410 CAG YE5 6 YE5 CAH C7 C 0 1 Y N N -12.594 -12.332 -0.855 -3.439 0.644 0.546 CAH YE5 7 YE5 CAI C8 C 0 1 Y N N -13.503 -16.191 1.332 1.270 -0.069 -0.057 CAI YE5 8 YE5 CAJ C9 C 0 1 Y N N -11.147 -13.561 1.142 -1.551 -1.189 -0.377 CAJ YE5 9 YE5 CAK C10 C 0 1 N N N -14.672 -13.777 -2.044 -2.838 3.260 0.837 CAK YE5 10 YE5 CAQ C11 C 0 1 N N N -9.961 -11.438 1.595 -3.213 -3.026 -0.186 CAQ YE5 11 YE5 CAR C12 C 0 1 Y N N -10.894 -12.208 0.865 -2.844 -1.611 -0.049 CAR YE5 12 YE5 CAS C13 C 0 1 Y N N -12.289 -15.693 0.817 0.166 0.600 -0.574 CAS YE5 13 YE5 CAT C14 C 0 1 Y N N -13.648 -17.535 1.729 2.553 0.365 -0.375 CAT YE5 14 YE5 CAU C15 C 0 1 Y N N -12.827 -13.676 -0.539 -2.155 1.068 0.228 CAU YE5 15 YE5 CAV C16 C 0 1 Y N N -12.105 -14.327 0.458 -1.205 0.147 -0.234 CAV YE5 16 YE5 CAW C17 C 0 1 Y N N -14.792 -18.048 2.270 3.736 -0.345 0.172 CAW YE5 17 YE5 NAL N1 N 0 1 Y N N -16.696 -18.250 3.223 5.722 -0.899 0.603 NAL YE5 18 YE5 NAM N2 N 0 1 Y N N -15.828 -17.365 2.759 5.002 -0.052 -0.048 NAM YE5 19 YE5 NAN N3 N 0 1 Y N N -15.061 -19.336 2.483 3.724 -1.407 0.990 NAN YE5 20 YE5 NAO N4 N 0 1 Y N N -16.221 -19.417 3.052 4.953 -1.719 1.230 NAO YE5 21 YE5 OAC O1 O 0 1 N N N -9.728 -10.254 1.328 -4.360 -3.374 0.002 OAC YE5 22 YE5 OAP O2 O 0 1 N N N -13.749 -14.446 -1.176 -1.821 2.375 0.363 OAP YE5 23 YE5 H1 H1 H 0 1 N N N -16.462 -14.314 -3.132 -1.949 5.003 -0.064 H1 YE5 24 YE5 H2 H2 H 0 1 N N N -15.252 -15.634 -2.987 -3.055 5.355 1.286 H2 YE5 25 YE5 H3 H3 H 0 1 N N N -16.252 -15.173 -1.568 -1.433 4.697 1.612 H3 YE5 26 YE5 H4 H4 H 0 1 N N N -8.806 -11.236 3.412 -1.227 -3.537 -0.776 H4 YE5 27 YE5 H5 H5 H 0 1 N N N -10.197 -12.366 3.533 -2.025 -4.740 0.266 H5 YE5 28 YE5 H6 H6 H 0 1 N N N -8.715 -12.858 2.645 -2.495 -4.593 -1.444 H6 YE5 29 YE5 H7 H7 H 0 1 N N N -10.486 -18.581 1.002 1.764 2.971 -2.383 H7 YE5 30 YE5 H8 H8 H 0 1 N N N -10.267 -16.222 0.309 -0.507 2.220 -1.815 H8 YE5 31 YE5 H9 H9 H 0 1 N N N -12.619 -19.403 1.907 3.720 1.793 -1.475 H9 YE5 32 YE5 H10 H10 H 0 1 N N N -11.457 -10.567 -0.401 -4.784 -1.006 0.664 H10 YE5 33 YE5 H11 H11 H 0 1 N N N -13.160 -11.858 -1.643 -4.169 1.358 0.900 H11 YE5 34 YE5 H12 H12 H 0 1 N N N -14.346 -15.523 1.425 1.132 -0.918 0.597 H12 YE5 35 YE5 H13 H13 H 0 1 N N N -10.574 -14.038 1.923 -0.822 -1.903 -0.732 H13 YE5 36 YE5 H14 H14 H 0 1 N N N -14.145 -13.399 -2.932 -3.168 2.938 1.825 H14 YE5 37 YE5 H15 H15 H 0 1 N N N -15.145 -12.938 -1.513 -3.684 3.243 0.150 H15 YE5 38 YE5 H16 H16 H 0 1 N N N -17.580 -18.036 3.639 6.692 -0.916 0.618 H16 YE5 39 # 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 YE5 CAA CAK SING N N 1 YE5 CAK OAP SING N N 2 YE5 OAP CAU SING N N 3 YE5 CAH CAU DOUB Y N 4 YE5 CAH CAG SING Y N 5 YE5 CAU CAV SING Y N 6 YE5 CAG CAR DOUB Y N 7 YE5 CAV CAS SING N N 8 YE5 CAV CAJ DOUB Y N 9 YE5 CAE CAS DOUB Y N 10 YE5 CAE CAD SING Y N 11 YE5 CAS CAI SING Y N 12 YE5 CAR CAJ SING Y N 13 YE5 CAR CAQ SING N N 14 YE5 CAD CAF DOUB Y N 15 YE5 OAC CAQ DOUB N N 16 YE5 CAI CAT DOUB Y N 17 YE5 CAQ CAB SING N N 18 YE5 CAF CAT SING Y N 19 YE5 CAT CAW SING N N 20 YE5 CAW NAN SING Y N 21 YE5 CAW NAM DOUB Y N 22 YE5 NAN NAO DOUB Y N 23 YE5 NAM NAL SING Y N 24 YE5 NAO NAL SING Y N 25 YE5 CAA H1 SING N N 26 YE5 CAA H2 SING N N 27 YE5 CAA H3 SING N N 28 YE5 CAB H4 SING N N 29 YE5 CAB H5 SING N N 30 YE5 CAB H6 SING N N 31 YE5 CAD H7 SING N N 32 YE5 CAE H8 SING N N 33 YE5 CAF H9 SING N N 34 YE5 CAG H10 SING N N 35 YE5 CAH H11 SING N N 36 YE5 CAI H12 SING N N 37 YE5 CAJ H13 SING N N 38 YE5 CAK H14 SING N N 39 YE5 CAK H15 SING N N 40 YE5 NAL H16 SING N N 41 # 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 YE5 InChI InChI 1.03 "InChI=1S/C17H16N4O2/c1-3-23-16-8-7-12(11(2)22)10-15(16)13-5-4-6-14(9-13)17-18-20-21-19-17/h4-10H,3H2,1-2H3,(H,18,19,20,21)" YE5 InChIKey InChI 1.03 XRDCFDYQIVETFM-UHFFFAOYSA-N YE5 SMILES_CANONICAL CACTVS 3.385 "CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(C)=O" YE5 SMILES CACTVS 3.385 "CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(C)=O" YE5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(=O)C" YE5 SMILES "OpenEye OEToolkits" 2.0.6 "CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(=O)C" # 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 YE5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YE5 "Create component" 2016-12-16 EBI YE5 "Initial release" 2018-01-17 RCSB #