data_SCU # _chem_comp.id SCU _chem_comp.name "N,N,N-TRIMETHYL-2-[(4-OXOBUTANOYL)OXY]ETHANAMINIUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H18 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SUCCINYLMONOCHOLINE _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-06-14 _chem_comp.pdbx_modified_date 2020-06-17 _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 188.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SCU _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 2HA2 _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 SCU O13 O13 O 0 1 N N N 30.776 19.243 11.305 1.187 -1.692 -0.347 O13 SCU 1 SCU C12 C12 C 0 1 N N N 29.937 18.850 12.101 0.951 -0.580 0.064 C12 SCU 2 SCU C11 C11 C 0 1 N N N 29.112 17.603 11.868 2.054 0.444 0.142 C11 SCU 3 SCU C6 C6 C 0 1 N N N 29.895 16.347 11.510 3.361 -0.175 -0.357 C6 SCU 4 SCU C5 C5 C 0 1 N N N 29.375 15.298 12.461 4.464 0.850 -0.279 C5 SCU 5 SCU O4 O4 O 0 1 N N N 30.028 15.077 13.477 5.476 0.602 0.331 O4 SCU 6 SCU O14 O14 O 0 1 N N N 29.692 19.642 13.305 -0.292 -0.258 0.453 O14 SCU 7 SCU C15 C15 C 0 1 N N N 28.735 20.700 13.224 -1.355 -1.245 0.378 C15 SCU 8 SCU C16 C16 C 0 1 N N N 27.649 20.782 14.308 -2.662 -0.626 0.876 C16 SCU 9 SCU N17 N17 N 1 1 N N N 26.930 19.520 14.564 -3.105 0.409 -0.067 N17 SCU 10 SCU C20 C20 C 0 1 N N N 27.620 18.825 15.661 -3.209 -0.168 -1.414 C20 SCU 11 SCU C19 C19 C 0 1 N N N 25.541 19.772 14.955 -2.131 1.509 -0.079 C19 SCU 12 SCU C18 C18 C 0 1 N N N 26.822 18.710 13.351 -4.417 0.922 0.349 C18 SCU 13 SCU H111 1H11 H 0 0 N N N 28.475 17.820 10.998 1.798 1.302 -0.480 H111 SCU 14 SCU H112 2H11 H 0 0 N N N 28.562 17.394 12.797 2.176 0.769 1.175 H112 SCU 15 SCU H61 1H6 H 0 1 N N N 30.982 16.492 11.602 3.618 -1.032 0.266 H61 SCU 16 SCU H62 2H6 H 0 1 N N N 29.723 16.056 10.463 3.239 -0.499 -1.390 H62 SCU 17 SCU H5 H5 H 0 1 N N N 28.461 14.761 12.256 4.348 1.805 -0.769 H5 SCU 18 SCU H151 1H15 H 0 0 N N N 28.183 20.505 12.293 -1.098 -2.103 1.000 H151 SCU 19 SCU H152 2H15 H 0 0 N N N 29.301 21.642 13.273 -1.477 -1.570 -0.655 H152 SCU 20 SCU H161 1H16 H 0 0 N N N 26.899 21.499 13.944 -2.502 -0.179 1.857 H161 SCU 21 SCU H162 2H16 H 0 0 N N N 28.136 21.086 15.247 -3.426 -1.401 0.951 H162 SCU 22 SCU H201 1H20 H 0 0 N N N 26.999 18.864 16.568 -2.235 -0.549 -1.723 H201 SCU 23 SCU H202 2H20 H 0 0 N N N 28.585 19.315 15.856 -3.931 -0.984 -1.405 H202 SCU 24 SCU H203 3H20 H 0 0 N N N 27.792 17.776 15.380 -3.537 0.600 -2.114 H203 SCU 25 SCU H191 1H19 H 0 0 N N N 24.904 18.950 14.596 -2.539 2.349 -0.641 H191 SCU 26 SCU H192 2H19 H 0 0 N N N 25.202 20.720 14.512 -1.923 1.821 0.944 H192 SCU 27 SCU H193 3H19 H 0 0 N N N 25.474 19.835 16.051 -1.208 1.171 -0.551 H193 SCU 28 SCU H181 1H18 H 0 0 N N N 25.899 18.113 13.390 -5.140 0.106 0.358 H181 SCU 29 SCU H182 2H18 H 0 0 N N N 27.691 18.039 13.280 -4.340 1.350 1.348 H182 SCU 30 SCU H183 3H18 H 0 0 N N N 26.795 19.369 12.471 -4.745 1.690 -0.351 H183 SCU 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 SCU O13 C12 DOUB N N 1 SCU C12 C11 SING N N 2 SCU C12 O14 SING N N 3 SCU C11 C6 SING N N 4 SCU C11 H111 SING N N 5 SCU C11 H112 SING N N 6 SCU C6 C5 SING N N 7 SCU C6 H61 SING N N 8 SCU C6 H62 SING N N 9 SCU C5 O4 DOUB N N 10 SCU C5 H5 SING N N 11 SCU O14 C15 SING N N 12 SCU C15 C16 SING N N 13 SCU C15 H151 SING N N 14 SCU C15 H152 SING N N 15 SCU C16 N17 SING N N 16 SCU C16 H161 SING N N 17 SCU C16 H162 SING N N 18 SCU N17 C20 SING N N 19 SCU N17 C19 SING N N 20 SCU N17 C18 SING N N 21 SCU C20 H201 SING N N 22 SCU C20 H202 SING N N 23 SCU C20 H203 SING N N 24 SCU C19 H191 SING N N 25 SCU C19 H192 SING N N 26 SCU C19 H193 SING N N 27 SCU C18 H181 SING N N 28 SCU C18 H182 SING N N 29 SCU C18 H183 SING N N 30 # # 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 SCU SMILES ACDLabs 10.04 "O=CCCC(=O)OCC[N+](C)(C)C" SCU SMILES_CANONICAL CACTVS 3.341 "C[N+](C)(C)CCOC(=O)CCC=O" SCU SMILES CACTVS 3.341 "C[N+](C)(C)CCOC(=O)CCC=O" SCU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N+](C)(C)CCOC(=O)CCC=O" SCU SMILES "OpenEye OEToolkits" 1.5.0 "C[N+](C)(C)CCOC(=O)CCC=O" SCU InChI InChI 1.03 "InChI=1S/C9H18NO3/c1-10(2,3)6-8-13-9(12)5-4-7-11/h7H,4-6,8H2,1-3H3/q+1" SCU InChIKey InChI 1.03 RIRQNBQBGSVENV-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 SCU "SYSTEMATIC NAME" ACDLabs 10.04 "N,N,N-trimethyl-2-[(4-oxobutanoyl)oxy]ethanaminium" SCU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "trimethyl-[2-(4-oxobutanoyloxy)ethyl]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 SCU "Create component" 2006-06-14 RCSB SCU "Modify descriptor" 2011-06-04 RCSB SCU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SCU _pdbx_chem_comp_synonyms.name SUCCINYLMONOCHOLINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##