data_BTL # _chem_comp.id BTL _chem_comp.name "BETAINE ALDEHYDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H12 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "[FORMYLMETHYL]TRIMETHYL-AMMONIUM; N,N,N-TRIMETHYL AMMONIUM ACETALDEHYDE" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2004-08-30 _chem_comp.pdbx_modified_date 2020-05-26 _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 102.155 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BTL _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 1WNB _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 BTL O1 O1 O 0 1 N N N 47.269 41.464 65.335 2.561 -0.273 0.023 O1 BTL 1 BTL C C C 0 1 N N N 46.668 42.398 65.910 1.576 0.416 -0.094 C BTL 2 BTL CA CA C 0 1 N N N 45.225 42.256 66.452 0.381 -0.100 -0.853 CA BTL 3 BTL N N N 1 1 N N N 44.691 43.429 67.207 -0.812 -0.024 0.001 N BTL 4 BTL C3 C3 C 0 1 N N N 44.070 44.457 66.353 -1.046 1.373 0.392 C3 BTL 5 BTL C2 C2 C 0 1 N N N 43.499 43.126 68.022 -0.605 -0.841 1.205 C2 BTL 6 BTL C1 C1 C 0 1 N N N 45.841 43.989 67.921 -1.977 -0.527 -0.738 C1 BTL 7 BTL H H H 0 1 N N N 47.348 43.266 65.937 1.552 1.403 0.345 H BTL 8 BTL HA1 1HA H 0 1 N N N 45.144 41.336 67.076 0.554 -1.136 -1.143 HA1 BTL 9 BTL HA2 2HA H 0 1 N N N 44.532 41.995 65.619 0.227 0.506 -1.746 HA2 BTL 10 BTL H31 1H3 H 0 1 N N N 43.275 44.007 65.714 -0.182 1.746 0.941 H31 BTL 11 BTL H32 2H3 H 0 1 N N N 43.671 45.333 66.917 -1.199 1.979 -0.501 H32 BTL 12 BTL H33 3H3 H 0 1 N N N 44.781 44.791 65.562 -1.931 1.429 1.026 H33 BTL 13 BTL H21 1H2 H 0 1 N N N 43.704 42.276 68.714 -1.490 -0.785 1.839 H21 BTL 14 BTL H22 2H2 H 0 1 N N N 43.100 44.002 68.586 -0.432 -1.877 0.915 H22 BTL 15 BTL H23 3H2 H 0 1 N N N 42.700 42.669 67.392 0.259 -0.467 1.753 H23 BTL 16 BTL H11 1H1 H 0 1 N N N 46.703 44.236 67.259 -2.130 0.079 -1.631 H11 BTL 17 BTL H12 2H1 H 0 1 N N N 45.442 44.865 68.485 -1.803 -1.564 -1.028 H12 BTL 18 BTL H13 3H1 H 0 1 N N N 46.376 43.249 68.561 -2.862 -0.471 -0.104 H13 BTL 19 # 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 BTL O1 C DOUB N N 1 BTL C CA SING N N 2 BTL C H SING N N 3 BTL CA N SING N N 4 BTL CA HA1 SING N N 5 BTL CA HA2 SING N N 6 BTL N C3 SING N N 7 BTL N C2 SING N N 8 BTL N C1 SING N N 9 BTL C3 H31 SING N N 10 BTL C3 H32 SING N N 11 BTL C3 H33 SING N N 12 BTL C2 H21 SING N N 13 BTL C2 H22 SING N N 14 BTL C2 H23 SING N N 15 BTL C1 H11 SING N N 16 BTL C1 H12 SING N N 17 BTL C1 H13 SING N N 18 # 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 BTL SMILES ACDLabs 10.04 "O=CC[N+](C)(C)C" BTL SMILES_CANONICAL CACTVS 3.341 "C[N+](C)(C)CC=O" BTL SMILES CACTVS 3.341 "C[N+](C)(C)CC=O" BTL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N+](C)(C)CC=O" BTL SMILES "OpenEye OEToolkits" 1.5.0 "C[N+](C)(C)CC=O" BTL InChI InChI 1.03 "InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1" BTL InChIKey InChI 1.03 SXKNCCSPZDCRFD-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 BTL "SYSTEMATIC NAME" ACDLabs 10.04 N,N,N-trimethyl-2-oxoethanaminium BTL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "trimethyl-(2-oxoethyl)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 BTL "Create component" 2004-08-30 RCSB BTL "Modify descriptor" 2011-06-04 RCSB BTL "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 BTL "[FORMYLMETHYL]TRIMETHYL-AMMONIUM" ? ? 2 BTL "N,N,N-TRIMETHYL AMMONIUM ACETALDEHYDE" ? ? #