data_7MZ # _chem_comp.id 7MZ _chem_comp.name "1-(3-pyrimidin-2-yloxyphenyl)ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-21 _chem_comp.pdbx_modified_date 2017-04-07 _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 214.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7MZ _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 5MGM _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 7MZ C14 C1 C 0 1 Y N N -102.369 45.890 29.134 3.962 -1.181 -0.846 C14 7MZ 1 7MZ C13 C2 C 0 1 Y N N -103.359 45.618 28.165 2.655 -1.169 -1.307 C13 7MZ 2 7MZ C11 C3 C 0 1 Y N N -103.432 43.412 28.923 2.083 0.254 0.407 C11 7MZ 3 7MZ C15 C4 C 0 1 Y N N -101.944 44.846 29.979 4.274 -0.433 0.278 C15 7MZ 4 7MZ C01 C5 C 0 1 N N N -108.553 44.724 29.232 -4.537 -1.072 -0.421 C01 7MZ 5 7MZ C02 C6 C 0 1 N N N -108.784 43.410 28.513 -3.162 -1.132 0.194 C02 7MZ 6 7MZ O03 O1 O 0 1 N N N -109.916 43.102 28.191 -2.815 -2.120 0.804 O03 7MZ 7 7MZ C04 C7 C 0 1 Y N N -107.622 42.481 28.193 -2.243 0.008 0.054 C04 7MZ 8 7MZ C05 C8 C 0 1 Y N N -106.339 42.744 28.681 -0.967 -0.045 0.623 C05 7MZ 9 7MZ C06 C9 C 0 1 Y N N -105.277 41.890 28.373 -0.108 1.032 0.486 C06 7MZ 10 7MZ C07 C10 C 0 1 Y N N -105.513 40.762 27.595 -0.513 2.160 -0.215 C07 7MZ 11 7MZ C08 C11 C 0 1 Y N N -106.788 40.492 27.111 -1.775 2.215 -0.780 C08 7MZ 12 7MZ C09 C12 C 0 1 Y N N -107.841 41.350 27.409 -2.639 1.147 -0.655 C09 7MZ 13 7MZ O10 O2 O 0 1 N N N -103.953 42.091 28.843 1.133 0.985 1.039 O10 7MZ 14 7MZ N12 N1 N 0 1 Y N N -103.853 44.367 28.097 1.751 -0.449 -0.663 N12 7MZ 15 7MZ N16 N2 N 0 1 Y N N -102.495 43.625 29.842 3.322 0.269 0.870 N16 7MZ 16 7MZ H1 H1 H 0 1 N N N -101.946 46.879 29.226 4.719 -1.764 -1.349 H1 7MZ 17 7MZ H2 H2 H 0 1 N N N -103.710 46.391 27.497 2.378 -1.741 -2.180 H2 7MZ 18 7MZ H3 H3 H 0 1 N N N -101.186 45.023 30.727 5.282 -0.424 0.666 H3 7MZ 19 7MZ H4 H4 H 0 1 N N N -109.514 45.243 29.366 -5.069 -2.000 -0.214 H4 7MZ 20 7MZ H5 H5 H 0 1 N N N -108.101 44.529 30.216 -5.089 -0.234 0.005 H5 7MZ 21 7MZ H6 H6 H 0 1 N N N -107.876 45.354 28.636 -4.447 -0.937 -1.499 H6 7MZ 22 7MZ H7 H7 H 0 1 N N N -106.168 43.612 29.300 -0.653 -0.923 1.168 H7 7MZ 23 7MZ H8 H8 H 0 1 N N N -104.699 40.090 27.365 0.159 2.998 -0.320 H8 7MZ 24 7MZ H9 H9 H 0 1 N N N -106.961 39.616 26.504 -2.082 3.094 -1.327 H9 7MZ 25 7MZ H10 H10 H 0 1 N N N -108.831 41.139 27.032 -3.623 1.194 -1.097 H10 7MZ 26 # 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 7MZ C08 C09 DOUB Y N 1 7MZ C08 C07 SING Y N 2 7MZ C09 C04 SING Y N 3 7MZ C07 C06 DOUB Y N 4 7MZ N12 C13 DOUB Y N 5 7MZ N12 C11 SING Y N 6 7MZ C13 C14 SING Y N 7 7MZ O03 C02 DOUB N N 8 7MZ C04 C02 SING N N 9 7MZ C04 C05 DOUB Y N 10 7MZ C06 C05 SING Y N 11 7MZ C06 O10 SING N N 12 7MZ C02 C01 SING N N 13 7MZ O10 C11 SING N N 14 7MZ C11 N16 DOUB Y N 15 7MZ C14 C15 DOUB Y N 16 7MZ N16 C15 SING Y N 17 7MZ C14 H1 SING N N 18 7MZ C13 H2 SING N N 19 7MZ C15 H3 SING N N 20 7MZ C01 H4 SING N N 21 7MZ C01 H5 SING N N 22 7MZ C01 H6 SING N N 23 7MZ C05 H7 SING N N 24 7MZ C07 H8 SING N N 25 7MZ C08 H9 SING N N 26 7MZ C09 H10 SING N N 27 # 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 7MZ InChI InChI 1.03 "InChI=1S/C12H10N2O2/c1-9(15)10-4-2-5-11(8-10)16-12-13-6-3-7-14-12/h2-8H,1H3" 7MZ InChIKey InChI 1.03 OMHNTGPQUCHKHG-UHFFFAOYSA-N 7MZ SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1cccc(Oc2ncccn2)c1" 7MZ SMILES CACTVS 3.385 "CC(=O)c1cccc(Oc2ncccn2)c1" 7MZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1cccc(c1)Oc2ncccn2" 7MZ SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)c1cccc(c1)Oc2ncccn2" # 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 7MZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(3-pyrimidin-2-yloxyphenyl)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 7MZ "Create component" 2016-11-21 EBI 7MZ "Initial release" 2017-04-12 RCSB #