data_90A # _chem_comp.id 90A _chem_comp.name "2-oxo-6,9,12,15-tetraoxa-3-azaoctadecan-18-oic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H25 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-24 _chem_comp.pdbx_modified_date 2017-07-21 _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 307.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 90A _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 5V61 _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 90A C1 C1 C 0 1 N N N -18.050 23.647 -11.830 -5.141 1.309 -1.023 C1 90A 1 90A C2 C2 C 0 1 N N N -19.314 23.276 -11.047 -4.096 1.972 -0.122 C2 90A 2 90A C3 C3 C 0 1 N N N -15.707 23.063 -11.637 -7.169 -0.019 -0.775 C3 90A 3 90A C4 C4 C 0 1 N N N -21.153 24.289 -9.913 -2.375 1.480 1.471 C4 90A 4 90A C5 C5 C 0 1 N N N -21.775 25.649 -9.645 -1.676 0.320 2.184 C5 90A 5 90A O4 O1 O 0 1 N N N -15.365 23.201 -12.793 -7.260 -0.052 -1.984 O4 90A 6 90A C6 C6 C 0 1 N N N -14.750 22.675 -10.610 -8.201 -0.711 0.078 C6 90A 7 90A N1 N1 N 0 1 N N N -16.887 23.263 -11.090 -6.144 0.637 -0.194 N1 90A 8 90A O3 O2 O 0 1 N N N -20.049 24.472 -10.802 -3.380 0.965 0.596 O3 90A 9 90A O6 O3 O 0 1 N N N -21.173 26.213 -8.481 -0.973 -0.474 1.227 O6 90A 10 90A C7 C7 C 0 1 N N N -21.925 27.300 -7.934 -0.283 -1.590 1.792 C7 90A 11 90A C8 C8 C 0 1 N N N -21.726 28.569 -8.770 0.430 -2.364 0.681 C8 90A 12 90A O9 O4 O 0 1 N N N -22.839 28.791 -9.652 1.447 -1.542 0.105 O9 90A 13 90A C10 C9 C 0 1 N N N -23.285 30.149 -9.718 2.178 -2.174 -0.948 C10 90A 14 90A C11 C10 C 0 1 N N N -24.332 30.305 -10.825 3.234 -1.207 -1.487 C11 90A 15 90A O12 O5 O 0 1 N N N -24.899 29.041 -11.202 4.198 -0.938 -0.467 O12 90A 16 90A C13 C11 C 0 1 N N N -25.745 29.078 -12.358 5.235 -0.040 -0.870 C13 90A 17 90A C14 C12 C 0 1 N N N -24.974 28.625 -13.598 6.204 0.174 0.294 C14 90A 18 90A C15 C13 C 0 1 N N N -25.176 29.635 -14.714 7.298 1.120 -0.130 C15 90A 19 90A O16 O6 O 0 1 N N N -26.289 29.643 -15.208 7.301 1.577 -1.249 O16 90A 20 90A H1 H1 H 0 1 N N N -18.032 24.734 -11.999 -5.626 2.069 -1.636 H1 90A 21 90A H2 H2 H 0 1 N N N -18.055 23.125 -12.798 -4.654 0.578 -1.668 H2 90A 22 90A H3 H3 H 0 1 N N N -19.926 22.576 -11.636 -3.400 2.546 -0.734 H3 90A 23 90A H4 H4 H 0 1 N N N -19.037 22.806 -10.092 -4.594 2.637 0.583 H4 90A 24 90A H5 H5 H 0 1 N N N -21.897 23.623 -10.375 -2.837 2.135 2.210 H5 90A 25 90A H6 H6 H 0 1 N N N -20.802 23.847 -8.969 -1.643 2.044 0.892 H6 90A 26 90A H7 H7 H 0 1 N N N -21.602 26.310 -10.507 -0.972 0.715 2.916 H7 90A 27 90A H8 H8 H 0 1 N N N -22.857 25.534 -9.482 -2.420 -0.295 2.691 H8 90A 28 90A H9 H9 H 0 1 N N N -13.756 22.548 -11.064 -7.954 -0.572 1.131 H9 90A 29 90A H10 H10 H 0 1 N N N -14.704 23.457 -9.838 -9.184 -0.285 -0.124 H10 90A 30 90A H11 H11 H 0 1 N N N -15.068 21.727 -10.152 -8.211 -1.775 -0.156 H11 90A 31 90A H12 H12 H 0 1 N N N -16.976 23.140 -10.102 -6.072 0.664 0.773 H12 90A 32 90A H13 H13 H 0 1 N N N -21.589 27.490 -6.904 0.451 -1.234 2.516 H13 90A 33 90A H14 H14 H 0 1 N N N -22.992 27.034 -7.929 -0.997 -2.245 2.290 H14 90A 34 90A H15 H15 H 0 1 N N N -20.809 28.464 -9.369 0.883 -3.263 1.098 H15 90A 35 90A H16 H16 H 0 1 N N N -21.626 29.431 -8.095 -0.290 -2.642 -0.087 H16 90A 36 90A H17 H17 H 0 1 N N N -22.428 30.804 -9.933 2.667 -3.069 -0.565 H17 90A 37 90A H18 H18 H 0 1 N N N -23.730 30.433 -8.753 1.494 -2.448 -1.751 H18 90A 38 90A H19 H19 H 0 1 N N N -23.854 30.758 -11.706 3.731 -1.655 -2.348 H19 90A 39 90A H20 H20 H 0 1 N N N -25.136 30.963 -10.465 2.754 -0.276 -1.789 H20 90A 40 90A H21 H21 H 0 1 N N N -26.105 30.106 -12.511 5.773 -0.464 -1.718 H21 90A 41 90A H22 H22 H 0 1 N N N -26.603 28.408 -12.200 4.797 0.915 -1.158 H22 90A 42 90A H23 H23 H 0 1 N N N -25.345 27.641 -13.922 5.666 0.598 1.142 H23 90A 43 90A H24 H24 H 0 1 N N N -23.903 28.552 -13.358 6.642 -0.781 0.583 H24 90A 44 90A O1 O7 O 0 1 N Y N -24.238 30.504 -15.142 8.267 1.457 0.735 O1 90A 45 90A H25 H25 H 0 1 N Y N -24.602 31.051 -15.828 8.947 2.067 0.417 H25 90A 46 # 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 90A O16 C15 DOUB N N 1 90A C15 C14 SING N N 2 90A C14 C13 SING N N 3 90A O4 C3 DOUB N N 4 90A C13 O12 SING N N 5 90A C1 N1 SING N N 6 90A C1 C2 SING N N 7 90A C3 N1 SING N N 8 90A C3 C6 SING N N 9 90A O12 C11 SING N N 10 90A C2 O3 SING N N 11 90A C11 C10 SING N N 12 90A O3 C4 SING N N 13 90A C4 C5 SING N N 14 90A C10 O9 SING N N 15 90A O9 C8 SING N N 16 90A C5 O6 SING N N 17 90A C8 C7 SING N N 18 90A O6 C7 SING N N 19 90A C1 H1 SING N N 20 90A C1 H2 SING N N 21 90A C2 H3 SING N N 22 90A C2 H4 SING N N 23 90A C4 H5 SING N N 24 90A C4 H6 SING N N 25 90A C5 H7 SING N N 26 90A C5 H8 SING N N 27 90A C6 H9 SING N N 28 90A C6 H10 SING N N 29 90A C6 H11 SING N N 30 90A N1 H12 SING N N 31 90A C7 H13 SING N N 32 90A C7 H14 SING N N 33 90A C8 H15 SING N N 34 90A C8 H16 SING N N 35 90A C10 H17 SING N N 36 90A C10 H18 SING N N 37 90A C11 H19 SING N N 38 90A C11 H20 SING N N 39 90A C13 H21 SING N N 40 90A C13 H22 SING N N 41 90A C14 H23 SING N N 42 90A C14 H24 SING N N 43 90A C15 O1 SING N N 44 90A O1 H25 SING N N 45 # 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 90A SMILES ACDLabs 12.01 "C(NC(C)=O)COCCOCCOCCOCCC(O)=O" 90A InChI InChI 1.03 "InChI=1S/C13H25NO7/c1-12(15)14-3-5-19-7-9-21-11-10-20-8-6-18-4-2-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17)" 90A InChIKey InChI 1.03 QYCYVPYJQWWUNK-UHFFFAOYSA-N 90A SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCCOCCOCCOCCOCCC(O)=O" 90A SMILES CACTVS 3.385 "CC(=O)NCCOCCOCCOCCOCCC(O)=O" 90A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NCCOCCOCCOCCOCCC(=O)O" 90A SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NCCOCCOCCOCCOCCC(=O)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 90A "SYSTEMATIC NAME" ACDLabs 12.01 "2-oxo-6,9,12,15-tetraoxa-3-azaoctadecan-18-oic acid" 90A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]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 90A "Create component" 2017-03-24 RCSB 90A "Modify name" 2017-06-20 RCSB 90A "Modify formula" 2017-06-20 RCSB 90A "Initial release" 2017-07-26 RCSB #