data_CHT # _chem_comp.id CHT _chem_comp.name "CHOLINE ION" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H14 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2001-02-07 _chem_comp.pdbx_modified_date 2011-06-04 _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 104.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CHT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1H8G _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 CHT C4 C4 C 0 1 N N N 66.094 81.817 11.179 1.539 -0.771 0.051 C4 CHT 1 CHT C5 C5 C 0 1 N N N 64.698 81.250 10.695 0.200 -0.739 0.790 C5 CHT 2 CHT C6 C6 C 0 1 N N N 62.720 80.380 11.944 -0.870 -0.546 -1.348 C6 CHT 3 CHT C7 C7 C 0 1 N N N 63.715 82.456 12.660 -0.342 1.426 -0.089 C7 CHT 4 CHT C8 C8 C 0 1 N N N 62.494 82.327 10.580 -2.091 -0.038 0.653 C8 CHT 5 CHT O6 O6 O 0 1 N N N 66.277 83.061 10.567 2.101 0.543 0.025 O6 CHT 6 CHT N1 N1 N 1 1 N N N 63.417 81.589 11.477 -0.776 0.026 0.001 N1 CHT 7 CHT HC41 1HC4 H 0 0 N N N 66.184 81.861 12.289 2.221 -1.448 0.566 HC41 CHT 8 CHT HC42 2HC4 H 0 0 N N N 66.937 81.112 10.992 1.383 -1.120 -0.970 HC42 CHT 9 CHT HC51 1HC5 H 0 0 N N N 64.548 81.543 9.629 0.332 -0.264 1.762 HC51 CHT 10 CHT HC52 2HC5 H 0 0 N N N 64.777 80.140 10.612 -0.163 -1.757 0.929 HC52 CHT 11 CHT H61 1H6 H 0 1 N N N 61.791 80.625 12.510 0.105 -0.498 -1.832 H61 CHT 12 CHT H62 2H6 H 0 1 N N N 62.506 79.684 11.099 -1.192 -1.585 -1.281 H62 CHT 13 CHT H63 3H6 H 0 1 N N N 63.398 79.727 12.541 -1.594 0.021 -1.934 H63 CHT 14 CHT H71 1H7 H 0 1 N N N 62.786 82.701 13.226 -1.144 2.028 -0.518 H71 CHT 15 CHT H72 2H7 H 0 1 N N N 64.487 81.996 13.319 -0.103 1.798 0.907 H72 CHT 16 CHT H73 3H7 H 0 1 N N N 64.268 83.377 12.363 0.541 1.493 -0.724 H73 CHT 17 CHT H81 1H8 H 0 1 N N N 61.565 82.572 11.146 -2.412 -1.078 0.721 H81 CHT 18 CHT H82 2H8 H 0 1 N N N 62.968 83.228 10.127 -2.021 0.386 1.655 H82 CHT 19 CHT H83 3H8 H 0 1 N N N 62.283 81.773 9.635 -2.815 0.529 0.068 H83 CHT 20 CHT HO6 6HO H 0 1 N N N 67.115 83.401 10.857 2.942 0.478 -0.448 HO6 CHT 21 # 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 CHT C4 C5 SING N N 1 CHT C4 O6 SING N N 2 CHT C4 HC41 SING N N 3 CHT C4 HC42 SING N N 4 CHT C5 N1 SING N N 5 CHT C5 HC51 SING N N 6 CHT C5 HC52 SING N N 7 CHT C6 N1 SING N N 8 CHT C6 H61 SING N N 9 CHT C6 H62 SING N N 10 CHT C6 H63 SING N N 11 CHT C7 N1 SING N N 12 CHT C7 H71 SING N N 13 CHT C7 H72 SING N N 14 CHT C7 H73 SING N N 15 CHT C8 N1 SING N N 16 CHT C8 H81 SING N N 17 CHT C8 H82 SING N N 18 CHT C8 H83 SING N N 19 CHT O6 HO6 SING N N 20 # 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 CHT SMILES ACDLabs 10.04 "OCC[N+](C)(C)C" CHT SMILES_CANONICAL CACTVS 3.341 "C[N+](C)(C)CCO" CHT SMILES CACTVS 3.341 "C[N+](C)(C)CCO" CHT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N+](C)(C)CCO" CHT SMILES "OpenEye OEToolkits" 1.5.0 "C[N+](C)(C)CCO" CHT InChI InChI 1.03 "InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1" CHT InChIKey InChI 1.03 OEYIOHPDSNJKLS-UHFFFAOYSA-N # 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 CHT "SYSTEMATIC NAME" ACDLabs 10.04 2-hydroxy-N,N,N-trimethylethanaminium CHT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-hydroxyethyl-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 CHT "Create component" 2001-02-07 EBI CHT "Modify descriptor" 2011-06-04 RCSB #