data_B0U # _chem_comp.id B0U _chem_comp.name "3-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H19 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-27 _chem_comp.pdbx_modified_date 2019-08-23 _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 221.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B0U _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6ISI _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 B0U C6 C1 C 0 1 N N N -50.082 -24.386 -63.715 0.948 1.581 1.111 C6 B0U 1 B0U C5 C2 C 0 1 N N N -50.470 -24.054 -62.276 -0.273 2.261 0.490 C5 B0U 2 B0U C4 C3 C 0 1 N N N -51.906 -25.145 -60.692 -2.285 1.808 -0.733 C4 B0U 3 B0U C7 C4 C 0 1 N N N -47.991 -23.391 -64.365 2.917 0.332 0.554 C7 B0U 4 B0U C8 C5 C 0 1 N N N -46.571 -23.280 -63.807 3.688 -0.253 -0.632 C8 B0U 5 B0U C9 C6 C 0 1 N N N -45.609 -24.217 -64.508 4.924 -0.953 -0.130 C9 B0U 6 B0U O10 O1 O 0 1 N N N -44.895 -24.970 -63.808 5.759 -1.545 -0.998 O10 B0U 7 B0U C3 C7 C 0 1 N N N -53.360 -25.129 -60.244 -3.099 0.669 -1.349 C3 B0U 8 B0U C2 C8 C 0 1 N N N -55.044 -23.464 -59.900 -4.349 -1.297 -0.784 C2 B0U 9 B0U C1 C9 C 0 1 N N N -55.216 -22.755 -61.240 -4.799 -2.149 0.405 C1 B0U 10 B0U OO5 O2 O 0 1 N N N -45.547 -24.206 -65.757 5.164 -0.983 1.054 OO5 B0U 11 B0U O4 O3 O 0 1 N N N -48.660 -24.535 -63.820 1.744 0.996 0.078 O4 B0U 12 B0U O3 O4 O 0 1 N N N -51.784 -24.551 -61.988 -1.109 1.275 -0.120 O3 B0U 13 B0U O2 O5 O 0 1 N N N -53.677 -23.842 -59.718 -3.572 -0.194 -0.313 O2 B0U 14 B0U N1 N1 N 0 1 N N N -55.251 -21.295 -61.053 -5.709 -1.366 1.251 N1 B0U 15 B0U H1 H1 H 0 1 N N N -50.413 -23.573 -64.378 1.540 2.319 1.651 H1 B0U 16 B0U H2 H2 H 0 1 N N N -50.569 -25.325 -64.016 0.620 0.803 1.800 H2 B0U 17 B0U H3 H3 H 0 1 N N N -49.748 -24.519 -61.589 -0.833 2.782 1.266 H3 B0U 18 B0U H4 H4 H 0 1 N N N -50.457 -22.963 -62.139 0.053 2.977 -0.265 H4 B0U 19 B0U H5 H5 H 0 1 N N N -51.550 -26.185 -60.733 -2.000 2.514 -1.512 H5 B0U 20 B0U H6 H6 H 0 1 N N N -51.297 -24.577 -59.973 -2.886 2.319 0.019 H6 B0U 21 B0U H7 H7 H 0 1 N N N -47.943 -23.488 -65.460 2.629 -0.472 1.232 H7 B0U 22 B0U H8 H8 H 0 1 N N N -48.555 -22.484 -64.102 3.549 1.045 1.083 H8 B0U 23 B0U H9 H9 H 0 1 N N N -46.590 -23.528 -62.735 3.056 -0.966 -1.161 H9 B0U 24 B0U H10 H10 H 0 1 N N N -46.218 -22.246 -63.938 3.976 0.551 -1.309 H10 B0U 25 B0U H11 H11 H 0 1 N N N -44.338 -25.493 -64.372 6.539 -1.982 -0.630 H11 B0U 26 B0U H12 H12 H 0 1 N N N -54.012 -25.345 -61.103 -3.949 1.083 -1.893 H12 B0U 27 B0U H13 H13 H 0 1 N N N -53.513 -25.892 -59.466 -2.470 0.102 -2.036 H13 B0U 28 B0U H14 H14 H 0 1 N N N -55.346 -22.786 -59.088 -3.745 -1.905 -1.459 H14 B0U 29 B0U H15 H15 H 0 1 N N N -55.676 -24.364 -59.880 -5.224 -0.924 -1.316 H15 B0U 30 B0U H16 H16 H 0 1 N N N -56.158 -23.083 -61.704 -5.315 -3.037 0.040 H16 B0U 31 B0U H17 H17 H 0 1 N N N -54.373 -23.015 -61.897 -3.928 -2.448 0.987 H17 B0U 32 B0U H18 H18 H 0 1 N N N -55.364 -20.847 -61.940 -6.020 -1.907 2.044 H18 B0U 33 B0U H19 H19 H 0 1 N N N -56.018 -21.054 -60.458 -5.275 -0.505 1.549 H19 B0U 34 # # 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 B0U OO5 C9 DOUB N N 1 B0U C9 O10 SING N N 2 B0U C9 C8 SING N N 3 B0U C7 O4 SING N N 4 B0U C7 C8 SING N N 5 B0U O4 C6 SING N N 6 B0U C6 C5 SING N N 7 B0U C5 O3 SING N N 8 B0U O3 C4 SING N N 9 B0U C1 N1 SING N N 10 B0U C1 C2 SING N N 11 B0U C4 C3 SING N N 12 B0U C3 O2 SING N N 13 B0U C2 O2 SING N N 14 B0U C6 H1 SING N N 15 B0U C6 H2 SING N N 16 B0U C5 H3 SING N N 17 B0U C5 H4 SING N N 18 B0U C4 H5 SING N N 19 B0U C4 H6 SING N N 20 B0U C7 H7 SING N N 21 B0U C7 H8 SING N N 22 B0U C8 H9 SING N N 23 B0U C8 H10 SING N N 24 B0U O10 H11 SING N N 25 B0U C3 H12 SING N N 26 B0U C3 H13 SING N N 27 B0U C2 H14 SING N N 28 B0U C2 H15 SING N N 29 B0U C1 H16 SING N N 30 B0U C1 H17 SING N N 31 B0U N1 H18 SING N N 32 B0U N1 H19 SING N N 33 # # 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 B0U InChI InChI 1.03 "InChI=1S/C9H19NO5/c10-2-4-14-6-8-15-7-5-13-3-1-9(11)12/h1-8,10H2,(H,11,12)" B0U InChIKey InChI 1.03 XUQZKSCQPMNDEY-UHFFFAOYSA-N B0U SMILES_CANONICAL CACTVS 3.385 "NCCOCCOCCOCCC(O)=O" B0U SMILES CACTVS 3.385 "NCCOCCOCCOCCC(O)=O" B0U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(COCCOCCOCCN)C(=O)O" B0U SMILES "OpenEye OEToolkits" 2.0.6 "C(COCCOCCOCCN)C(=O)O" # _pdbx_chem_comp_identifier.comp_id B0U _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]propanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B0U "Create component" 2018-12-27 RCSB B0U "Initial release" 2019-08-28 RCSB ##