data_IXO # _chem_comp.id IXO _chem_comp.name "4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H17 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Iperoxo _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2013-09-20 _chem_comp.pdbx_modified_date 2021-03-01 _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 197.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IXO _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 4MQS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 IXO C01 C01 C 0 1 N N N -7.631 -13.852 -4.183 -3.913 -0.906 1.158 C01 IXO 1 IXO N02 N02 N 1 1 N N N -7.292 -12.436 -4.216 -4.093 -0.048 -0.021 N02 IXO 2 IXO C03 C03 C 0 1 N N N -7.521 -11.936 -5.544 -3.884 -0.840 -1.240 C03 IXO 3 IXO C04 C04 C 0 1 N N N -5.835 -12.215 -3.837 -5.455 0.503 -0.022 C04 IXO 4 IXO C05 C05 C 0 1 N N N -8.111 -11.752 -3.260 -3.120 1.052 0.021 C05 IXO 5 IXO C06 C06 C 0 1 N N N -7.830 -10.306 -3.011 -1.755 0.500 0.022 C06 IXO 6 IXO C07 C07 C 0 1 N N N -7.636 -9.059 -2.792 -0.667 0.059 0.023 C07 IXO 7 IXO C08 C08 C 0 1 N N N -7.426 -7.524 -2.648 0.698 -0.493 0.024 C08 IXO 8 IXO O09 O09 O 0 1 N N N -6.761 -7.063 -1.460 1.644 0.577 0.065 O09 IXO 9 IXO C10 C10 C 0 1 N N N -5.615 -7.672 -1.028 2.954 0.238 0.071 C10 IXO 10 IXO N11 N11 N 0 1 N N N -4.735 -8.397 -1.851 3.417 -0.952 0.039 N11 IXO 11 IXO O12 O12 O 0 1 N N N -3.707 -8.845 -1.070 4.830 -0.998 0.063 O12 IXO 12 IXO C13 C13 C 0 1 N N N -3.788 -8.166 0.188 5.314 0.313 -0.294 C13 IXO 13 IXO C14 C14 C 0 1 N N N -5.141 -7.656 0.285 4.120 1.207 0.112 C14 IXO 14 IXO H101 H101 H 0 0 N N N -7.460 -14.247 -3.171 -4.635 -1.722 1.127 H101 IXO 15 IXO H201 H201 H 0 0 N N N -8.689 -13.982 -4.453 -2.902 -1.315 1.159 H201 IXO 16 IXO H301 H301 H 0 0 N N N -7.000 -14.397 -4.901 -4.068 -0.318 2.063 H301 IXO 17 IXO H103 H103 H 0 0 N N N -7.268 -10.866 -5.582 -4.606 -1.656 -1.271 H103 IXO 18 IXO H203 H203 H 0 0 N N N -6.890 -12.487 -6.257 -4.018 -0.204 -2.114 H203 IXO 19 IXO H303 H303 H 0 0 N N N -8.580 -12.072 -5.809 -2.874 -1.249 -1.239 H303 IXO 20 IXO H104 H104 H 0 0 N N N -5.658 -12.597 -2.821 -5.609 1.091 0.883 H104 IXO 21 IXO H204 H204 H 0 0 N N N -5.186 -12.749 -4.547 -5.588 1.140 -0.896 H204 IXO 22 IXO H304 H304 H 0 0 N N N -5.607 -11.139 -3.869 -6.177 -0.313 -0.052 H304 IXO 23 IXO H105 H105 H 0 0 N N N -9.153 -11.829 -3.605 -3.253 1.689 -0.853 H105 IXO 24 IXO H205 H205 H 0 0 N N N -8.003 -12.277 -2.300 -3.274 1.640 0.926 H205 IXO 25 IXO H108 H108 H 0 0 N N N -6.833 -7.188 -3.511 0.831 -1.130 0.899 H108 IXO 26 IXO H208 H208 H 0 0 N N N -8.418 -7.050 -2.678 0.853 -1.081 -0.880 H208 IXO 27 IXO H113 H113 H 0 0 N N N -3.584 -8.865 1.013 6.208 0.568 0.276 H113 IXO 28 IXO H213 H213 H 0 0 N N N -3.065 -7.338 0.222 5.502 0.382 -1.365 H213 IXO 29 IXO H114 H114 H 0 0 N N N -5.143 -6.632 0.687 3.978 2.014 -0.607 H114 IXO 30 IXO H214 H214 H 0 0 N N N -5.755 -8.303 0.928 4.260 1.603 1.118 H214 IXO 31 # # 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 IXO C03 N02 SING N N 1 IXO N02 C01 SING N N 2 IXO N02 C04 SING N N 3 IXO N02 C05 SING N N 4 IXO C05 C06 SING N N 5 IXO C06 C07 TRIP N N 6 IXO C07 C08 SING N N 7 IXO C08 O09 SING N N 8 IXO N11 O12 SING N N 9 IXO N11 C10 DOUB N N 10 IXO O09 C10 SING N N 11 IXO O12 C13 SING N N 12 IXO C10 C14 SING N N 13 IXO C13 C14 SING N N 14 IXO C01 H101 SING N N 15 IXO C01 H201 SING N N 16 IXO C01 H301 SING N N 17 IXO C03 H103 SING N N 18 IXO C03 H203 SING N N 19 IXO C03 H303 SING N N 20 IXO C04 H104 SING N N 21 IXO C04 H204 SING N N 22 IXO C04 H304 SING N N 23 IXO C05 H105 SING N N 24 IXO C05 H205 SING N N 25 IXO C08 H108 SING N N 26 IXO C08 H208 SING N N 27 IXO C13 H113 SING N N 28 IXO C13 H213 SING N N 29 IXO C14 H114 SING N N 30 IXO C14 H214 SING N N 31 # # 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 IXO SMILES ACDLabs 12.01 "C(#CCOC1=NOCC1)C[N+](C)(C)C" IXO InChI InChI 1.03 "InChI=1S/C10H17N2O2/c1-12(2,3)7-4-5-8-13-10-6-9-14-11-10/h6-9H2,1-3H3/q+1" IXO InChIKey InChI 1.03 WXXOCGISBCTWPW-UHFFFAOYSA-N IXO SMILES_CANONICAL CACTVS 3.385 "C[N+](C)(C)CC#CCOC1=NOCC1" IXO SMILES CACTVS 3.385 "C[N+](C)(C)CC#CCOC1=NOCC1" IXO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[N+](C)(C)CC#CCOC1=NOCC1" IXO SMILES "OpenEye OEToolkits" 1.7.6 "C[N+](C)(C)CC#CCOC1=NOCC1" # # 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 IXO "SYSTEMATIC NAME" ACDLabs 12.01 "4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium" IXO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(4,5-dihydro-1,2-oxazol-3-yloxy)but-2-ynyl-trimethyl-azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IXO "Create component" 2013-09-20 RCSB IXO "Initial release" 2013-11-27 RCSB IXO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IXO _pdbx_chem_comp_synonyms.name Iperoxo _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##