data_SWX # _chem_comp.id SWX _chem_comp.name "(4-pyrimidin-5-ylphenyl)methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-05 _chem_comp.pdbx_modified_date 2016-07-29 _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 186.210 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SWX _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 5g44 _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 SWX C1 C1 C 0 1 Y N N -24.090 6.914 -14.297 0.584 -1.204 -0.154 C1 SWX 1 SWX C2 C2 C 0 1 Y N N -24.221 6.186 -16.562 0.583 1.206 -0.155 C2 SWX 2 SWX C3 C3 C 0 1 Y N N -23.950 8.223 -14.729 1.960 -1.198 -0.249 C3 SWX 3 SWX C4 C4 C 0 1 Y N N -24.081 7.490 -16.996 1.960 1.201 -0.243 C4 SWX 4 SWX C5 C5 C 0 1 Y N N -25.104 3.579 -15.518 -2.311 -1.199 0.033 C5 SWX 5 SWX C6 C6 C 0 1 Y N N -23.880 4.026 -13.595 -2.312 1.198 0.033 C6 SWX 6 SWX C7 C7 C 0 1 Y N N -24.742 1.965 -13.979 -4.268 -0.001 0.159 C7 SWX 7 SWX C8 C8 C 0 1 Y N N -24.229 5.881 -15.210 -0.115 0.001 -0.109 C8 SWX 8 SWX C9 C9 C 0 1 Y N N -24.394 4.507 -14.780 -1.596 0.000 -0.014 C9 SWX 9 SWX C10 C10 C 0 1 Y N N -23.947 8.515 -16.083 2.648 0.002 -0.293 C10 SWX 10 SWX C11 C11 C 0 1 N N N -23.794 9.909 -16.602 4.152 0.002 -0.389 C11 SWX 11 SWX N12 N1 N 0 1 Y N N -25.301 2.303 -15.150 -3.630 -1.154 0.118 N12 SWX 12 SWX N13 N2 N 0 1 Y N N -24.028 2.762 -13.175 -3.631 1.153 0.118 N13 SWX 13 SWX O14 O1 O 0 1 N N N -24.459 10.842 -15.761 4.713 -0.004 0.925 O14 SWX 14 SWX H1 H1 H 0 1 N N N -24.091 6.697 -13.239 0.048 -2.142 -0.120 H1 SWX 15 SWX H2 H2 H 0 1 N N N -24.326 5.392 -17.287 0.046 2.143 -0.119 H2 SWX 16 SWX H3 H3 H 0 1 N N N -23.843 9.019 -14.007 2.502 -2.132 -0.288 H3 SWX 17 SWX H4 H4 H 0 1 N N N -24.076 7.708 -18.054 2.501 2.134 -0.279 H4 SWX 18 SWX H5 H5 H 0 1 N N N -25.530 3.903 -16.456 -1.796 -2.147 -0.005 H5 SWX 19 SWX H6 H6 H 0 1 N N N -23.325 4.708 -12.968 -1.797 2.147 -0.001 H6 SWX 20 SWX H7 H7 H 0 1 N N N -24.882 0.946 -13.651 -5.345 -0.001 0.229 H7 SWX 21 SWX H8 H8 H 0 1 N N N -22.724 10.162 -16.644 4.481 -0.886 -0.930 H8 SWX 22 SWX H9 H9 H 0 1 N N N -24.224 9.966 -17.613 4.481 0.895 -0.921 H9 SWX 23 SWX H10 H10 H 0 1 N N N -24.348 11.719 -16.110 5.680 -0.004 0.939 H10 SWX 24 # 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 SWX C4 C2 DOUB Y N 1 SWX C4 C10 SING Y N 2 SWX C11 C10 SING N N 3 SWX C11 O14 SING N N 4 SWX C2 C8 SING Y N 5 SWX C10 C3 DOUB Y N 6 SWX C5 N12 DOUB Y N 7 SWX C5 C9 SING Y N 8 SWX C8 C9 SING N N 9 SWX C8 C1 DOUB Y N 10 SWX N12 C7 SING Y N 11 SWX C9 C6 DOUB Y N 12 SWX C3 C1 SING Y N 13 SWX C7 N13 DOUB Y N 14 SWX C6 N13 SING Y N 15 SWX C1 H1 SING N N 16 SWX C2 H2 SING N N 17 SWX C3 H3 SING N N 18 SWX C4 H4 SING N N 19 SWX C5 H5 SING N N 20 SWX C6 H6 SING N N 21 SWX C7 H7 SING N N 22 SWX C11 H8 SING N N 23 SWX C11 H9 SING N N 24 SWX O14 H10 SING N N 25 # 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 SWX InChI InChI 1.03 "InChI=1S/C11H10N2O/c14-7-9-1-3-10(4-2-9)11-5-12-8-13-6-11/h1-6,8,14H,7H2" SWX InChIKey InChI 1.03 QPOIDCHBWLGFGU-UHFFFAOYSA-N SWX SMILES_CANONICAL CACTVS 3.385 "OCc1ccc(cc1)c2cncnc2" SWX SMILES CACTVS 3.385 "OCc1ccc(cc1)c2cncnc2" SWX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1CO)c2cncnc2" SWX SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1CO)c2cncnc2" # 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 SWX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(4-pyrimidin-5-ylphenyl)methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SWX "Create component" 2016-05-05 EBI SWX "Other modification" 2016-06-07 EBI SWX "Initial release" 2016-08-03 RCSB #