data_FOP # _chem_comp.id FOP _chem_comp.name 2-HYDROXY-PROPYL-AMMONIUM _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H10 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "F-LOOP OF VITAMIN B12" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2001-04-11 _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 76.118 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FOP _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 1ID8 _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 FOP N4 N4 N 1 1 N N N 1.859 -15.542 -11.602 -1.938 -0.029 0.095 N4 FOP 1 FOP C5 C5 C 0 1 N N N 0.700 -14.819 -11.080 -0.697 -0.721 -0.277 C5 FOP 2 FOP C6 C6 C 0 1 N N R -0.007 -15.507 -9.897 0.496 -0.010 0.367 C6 FOP 3 FOP C7 C7 C 0 1 N N N -0.720 -16.787 -10.345 1.788 -0.731 -0.021 C7 FOP 4 FOP O7 O7 O 0 1 N N N 0.887 -15.764 -8.828 0.548 1.342 -0.091 O7 FOP 5 FOP H41 H41 H 0 1 N N N 2.278 -15.022 -12.382 -2.042 -0.041 1.099 H41 FOP 6 FOP H42 H42 H 0 1 N N N 2.572 -15.663 -10.874 -1.901 0.926 -0.228 H42 FOP 7 FOP H43 H43 H 0 1 N N N 1.586 -16.468 -11.949 -2.725 -0.497 -0.330 H43 FOP 8 FOP H51 H51 H 0 1 N N N 0.001 -14.677 -11.905 -0.585 -0.708 -1.362 H51 FOP 9 FOP H52 H52 H 0 1 N N N 1.054 -13.833 -10.774 -0.737 -1.752 0.072 H52 FOP 10 FOP H6 H6 H 0 1 N N N -0.738 -14.790 -9.536 0.384 -0.023 1.451 H6 FOP 11 FOP H71 H71 H 0 1 N N N -1.320 -16.606 -11.237 2.638 -0.225 0.438 H71 FOP 12 FOP H72 H72 H 0 1 N N N -1.394 -17.157 -9.574 1.748 -1.762 0.328 H72 FOP 13 FOP H73 H73 H 0 1 N N N -0.005 -17.577 -10.577 1.900 -0.718 -1.105 H73 FOP 14 FOP HO7 HO7 H 0 1 N N N 0.451 -16.188 -8.098 0.647 1.309 -1.052 HO7 FOP 15 # # 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 FOP N4 C5 SING N N 1 FOP N4 H41 SING N N 2 FOP N4 H42 SING N N 3 FOP N4 H43 SING N N 4 FOP C5 C6 SING N N 5 FOP C5 H51 SING N N 6 FOP C5 H52 SING N N 7 FOP C6 C7 SING N N 8 FOP C6 O7 SING N N 9 FOP C6 H6 SING N N 10 FOP C7 H71 SING N N 11 FOP C7 H72 SING N N 12 FOP C7 H73 SING N N 13 FOP O7 HO7 SING N N 14 # # 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 FOP SMILES ACDLabs 10.04 "OC(C)C[NH3+]" FOP SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O)C[NH3+]" FOP SMILES CACTVS 3.341 "C[CH](O)C[NH3+]" FOP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](C[NH3+])O" FOP SMILES "OpenEye OEToolkits" 1.5.0 "CC(C[NH3+])O" FOP InChI InChI 1.03 "InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1" FOP InChIKey InChI 1.03 HXKKHQJGJAFBHI-GSVOUGTGSA-O # # 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 FOP "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-hydroxypropan-1-aminium" FOP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2-hydroxypropyl]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 FOP "Create component" 2001-04-11 RCSB FOP "Modify descriptor" 2011-06-04 RCSB FOP "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FOP _pdbx_chem_comp_synonyms.name "F-LOOP OF VITAMIN B12" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##