data_EJW # _chem_comp.id EJW _chem_comp.name "(3-phenyl-1,2-oxazol-5-yl)methylazanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-03-23 _chem_comp.pdbx_modified_date 2019-04-05 _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 175.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EJW _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 6G2Z _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 EJW C01 C1 C 0 1 Y N N 121.518 7.612 11.104 4.058 -0.411 0.133 C01 EJW 1 EJW C02 C2 C 0 1 Y N N 121.331 8.980 10.983 3.568 0.878 0.243 C02 EJW 2 EJW C03 C3 C 0 1 Y N N 120.063 9.525 11.111 2.210 1.112 0.164 C03 EJW 3 EJW C04 C4 C 0 1 Y N N 118.982 8.698 11.357 1.332 0.047 -0.028 C04 EJW 4 EJW C05 C5 C 0 1 Y N N 119.167 7.334 11.481 1.831 -1.249 -0.138 C05 EJW 5 EJW C06 C6 C 0 1 Y N N 120.433 6.789 11.355 3.191 -1.472 -0.057 C06 EJW 6 EJW C07 C7 C 0 1 Y N N 117.715 9.238 11.483 -0.129 0.292 -0.114 C07 EJW 7 EJW C08 C8 C 0 1 Y N N 117.366 10.541 11.175 -1.150 -0.681 -0.300 C08 EJW 8 EJW C09 C9 C 0 1 Y N N 116.014 10.670 11.439 -2.292 0.043 -0.309 C09 EJW 9 EJW C12 C10 C 0 1 N N N 115.182 11.938 11.253 -3.693 -0.488 -0.475 C12 EJW 10 EJW N11 N1 N 0 1 Y N N 116.633 8.606 11.902 -0.739 1.448 -0.027 N11 EJW 11 EJW N13 N2 N 1 1 N N N 114.087 11.978 12.204 -4.253 -0.812 0.843 N13 EJW 12 EJW O10 O1 O 0 1 Y N N 115.582 9.474 11.881 -1.937 1.324 -0.140 O10 EJW 13 EJW H1 H1 H 0 1 N N N 122.507 7.189 11.003 5.122 -0.589 0.191 H1 EJW 14 EJW H2 H2 H 0 1 N N N 122.176 9.624 10.788 4.249 1.702 0.392 H2 EJW 15 EJW H3 H3 H 0 1 N N N 119.920 10.591 11.019 1.829 2.118 0.250 H3 EJW 16 EJW H4 H4 H 0 1 N N N 118.321 6.692 11.677 1.155 -2.078 -0.287 H4 EJW 17 EJW H5 H5 H 0 1 N N N 120.575 5.723 11.452 3.579 -2.476 -0.147 H5 EJW 18 EJW H6 H6 H 0 1 N N N 118.024 11.311 10.800 -1.038 -1.750 -0.410 H6 EJW 19 EJW H7 H7 H 0 1 N N N 115.825 12.817 11.406 -4.313 0.267 -0.958 H7 EJW 20 EJW H8 H8 H 0 1 N N N 114.774 11.955 10.232 -3.670 -1.387 -1.091 H8 EJW 21 EJW H9 H9 H 0 1 N N N 113.556 12.814 12.066 -5.191 -1.168 0.732 H9 EJW 22 EJW H10 H10 H 0 1 N N N 113.497 11.182 12.067 -3.680 -1.511 1.291 H10 EJW 23 EJW H11 H11 H 0 1 N N N 114.453 11.966 13.134 -4.275 0.020 1.413 H11 EJW 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 EJW C02 C01 DOUB Y N 1 EJW C02 C03 SING Y N 2 EJW C01 C06 SING Y N 3 EJW C03 C04 DOUB Y N 4 EJW C08 C09 DOUB Y N 5 EJW C08 C07 SING Y N 6 EJW C12 C09 SING N N 7 EJW C12 N13 SING N N 8 EJW C06 C05 DOUB Y N 9 EJW C04 C05 SING Y N 10 EJW C04 C07 SING N N 11 EJW C09 O10 SING Y N 12 EJW C07 N11 DOUB Y N 13 EJW O10 N11 SING Y N 14 EJW C01 H1 SING N N 15 EJW C02 H2 SING N N 16 EJW C03 H3 SING N N 17 EJW C05 H4 SING N N 18 EJW C06 H5 SING N N 19 EJW C08 H6 SING N N 20 EJW C12 H7 SING N N 21 EJW C12 H8 SING N N 22 EJW N13 H9 SING N N 23 EJW N13 H10 SING N N 24 EJW N13 H11 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 EJW InChI InChI 1.03 "InChI=1S/C10H10N2O/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8/h1-6H,7,11H2/p+1" EJW InChIKey InChI 1.03 AQZLTCXQTOKUAA-UHFFFAOYSA-O EJW SMILES_CANONICAL CACTVS 3.385 "[NH3+]Cc1onc(c1)c2ccccc2" EJW SMILES CACTVS 3.385 "[NH3+]Cc1onc(c1)c2ccccc2" EJW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2cc(on2)C[NH3+]" EJW SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2cc(on2)C[NH3+]" # _pdbx_chem_comp_identifier.comp_id EJW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(3-phenyl-1,2-oxazol-5-yl)methylazanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EJW "Create component" 2018-03-23 EBI EJW "Initial release" 2019-04-10 RCSB ##