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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 
CHT "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            CHT 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C4 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
