data_AE4 # _chem_comp.id AE4 _chem_comp.name 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H26 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-29 _chem_comp.pdbx_modified_date 2011-06-04 _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 266.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AE4 _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 2C2N _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 AE4 C2 C2 C 0 1 N N N 45.474 0.451 30.688 -7.719 1.439 0.131 C2 AE4 1 AE4 C3 C3 C 0 1 N N N 45.786 1.649 29.801 -6.746 0.778 1.110 C3 AE4 2 AE4 O4 O4 O 0 1 N N N 47.136 2.077 29.997 -5.850 -0.072 0.391 O4 AE4 3 AE4 C5 C5 C 0 1 N N N 47.176 3.273 30.771 -4.972 -0.657 1.355 C5 AE4 4 AE4 C6 C6 C 0 1 N N N 48.199 3.172 31.887 -3.982 -1.584 0.648 C6 AE4 5 AE4 O7 O7 O 0 1 N N N 47.584 3.571 33.116 -3.140 -0.814 -0.213 O7 AE4 6 AE4 C8 C8 C 0 1 N N N 48.480 4.240 33.998 -2.243 -1.731 -0.842 C8 AE4 7 AE4 C9 C9 C 0 1 N N N 47.649 5.015 35.015 -1.308 -0.967 -1.782 C9 AE4 8 AE4 C11 C11 C 0 1 N N N 45.882 6.579 35.231 0.367 0.592 -1.947 C11 AE4 9 AE4 O10 O10 O 0 1 N N N 46.679 5.818 34.328 -0.478 -0.089 -1.018 O10 AE4 10 AE4 C12 C12 C 0 1 N N N 46.181 8.050 35.015 1.286 1.553 -1.191 C12 AE4 11 AE4 O13 O13 O 0 1 N N N 46.007 8.700 36.264 2.171 0.806 -0.353 O13 AE4 12 AE4 C14 C14 C 0 1 N N N 46.823 9.863 36.404 2.999 1.754 0.323 C14 AE4 13 AE4 C15 C15 C 0 1 N N N 47.722 9.629 37.608 3.974 1.016 1.242 C15 AE4 14 AE4 O16 O16 O 0 1 N N N 46.869 9.670 38.743 4.868 0.228 0.453 O16 AE4 15 AE4 C17 C17 C 0 1 N N N 47.574 9.397 39.975 5.749 -0.433 1.364 C17 AE4 16 AE4 C18 C18 C 0 1 N N N 47.213 10.599 40.832 6.737 -1.298 0.579 C18 AE4 17 AE4 O19 O19 O 0 1 N N N 47.605 10.498 42.194 7.577 -0.460 -0.217 O19 AE4 18 AE4 H2C1 1H2C H 0 0 N N N 44.421 0.117 30.535 -7.159 2.030 -0.593 H2C1 AE4 19 AE4 H2C2 2H2C H 0 0 N N N 45.691 0.661 31.761 -8.288 0.669 -0.390 H2C2 AE4 20 AE4 H2C3 3H2C H 0 0 N N N 46.200 -0.381 30.532 -8.402 2.087 0.680 H2C3 AE4 21 AE4 H3C1 1H3C H 0 0 N N N 45.060 2.481 29.957 -6.177 1.547 1.632 H3C1 AE4 22 AE4 H3C2 2H3C H 0 0 N N N 45.569 1.439 28.728 -7.306 0.186 1.835 H3C2 AE4 23 AE4 H5C1 1H5C H 0 0 N N N 46.167 3.541 31.163 -4.426 0.131 1.874 H5C1 AE4 24 AE4 H5C2 2H5C H 0 0 N N N 47.354 4.169 30.132 -5.555 -1.230 2.077 H5C2 AE4 25 AE4 H6C1 1H6C H 0 0 N N N 49.126 3.751 31.668 -3.371 -2.097 1.390 H6C1 AE4 26 AE4 H6C2 2H6C H 0 0 N N N 48.660 2.159 31.951 -4.530 -2.318 0.057 H6C2 AE4 27 AE4 H8C1 1H8C H 0 0 N N N 49.214 4.884 33.460 -1.654 -2.243 -0.080 H8C1 AE4 28 AE4 H8C2 2H8C H 0 0 N N N 49.211 3.548 34.477 -2.813 -2.463 -1.413 H8C2 AE4 29 AE4 H9C1 1H9C H 0 0 N N N 48.283 5.619 35.705 -0.684 -1.674 -2.327 H9C1 AE4 30 AE4 H9C2 2H9C H 0 0 N N N 47.181 4.346 35.774 -1.900 -0.384 -2.488 H9C2 AE4 31 AE4 H111 1H11 H 0 0 N N N 46.020 6.266 36.292 0.970 -0.135 -2.491 H111 AE4 32 AE4 H112 2H11 H 0 0 N N N 44.795 6.346 35.143 -0.246 1.155 -2.651 H112 AE4 33 AE4 H121 1H12 H 0 0 N N N 45.574 8.504 34.198 1.868 2.137 -1.904 H121 AE4 34 AE4 H122 2H12 H 0 0 N N N 47.185 8.230 34.564 0.685 2.224 -0.577 H122 AE4 35 AE4 H141 1H14 H 0 0 N N N 46.234 10.807 36.473 3.559 2.335 -0.409 H141 AE4 36 AE4 H142 2H14 H 0 0 N N N 47.388 10.117 35.477 2.375 2.423 0.917 H142 AE4 37 AE4 H151 1H15 H 0 0 N N N 48.579 10.339 37.669 4.545 1.740 1.823 H151 AE4 38 AE4 H152 2H15 H 0 0 N N N 48.326 8.695 37.538 3.417 0.367 1.917 H152 AE4 39 AE4 H171 1H17 H 0 0 N N N 48.668 9.215 39.859 6.297 0.310 1.943 H171 AE4 40 AE4 H172 2H17 H 0 0 N N N 47.347 8.407 40.436 5.169 -1.064 2.037 H172 AE4 41 AE4 H181 1H18 H 0 0 N N N 46.121 10.812 40.759 7.351 -1.871 1.275 H181 AE4 42 AE4 H182 2H18 H 0 0 N N N 47.622 11.533 40.380 6.188 -1.982 -0.068 H182 AE4 43 AE4 H19 H19 H 0 1 N N N 47.379 11.249 42.730 8.183 -1.043 -0.694 H19 AE4 44 # 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 AE4 C2 C3 SING N N 1 AE4 C2 H2C1 SING N N 2 AE4 C2 H2C2 SING N N 3 AE4 C2 H2C3 SING N N 4 AE4 C3 O4 SING N N 5 AE4 C3 H3C1 SING N N 6 AE4 C3 H3C2 SING N N 7 AE4 O4 C5 SING N N 8 AE4 C5 C6 SING N N 9 AE4 C5 H5C1 SING N N 10 AE4 C5 H5C2 SING N N 11 AE4 C6 O7 SING N N 12 AE4 C6 H6C1 SING N N 13 AE4 C6 H6C2 SING N N 14 AE4 O7 C8 SING N N 15 AE4 C8 C9 SING N N 16 AE4 C8 H8C1 SING N N 17 AE4 C8 H8C2 SING N N 18 AE4 C9 O10 SING N N 19 AE4 C9 H9C1 SING N N 20 AE4 C9 H9C2 SING N N 21 AE4 C11 O10 SING N N 22 AE4 C11 C12 SING N N 23 AE4 C11 H111 SING N N 24 AE4 C11 H112 SING N N 25 AE4 C12 O13 SING N N 26 AE4 C12 H121 SING N N 27 AE4 C12 H122 SING N N 28 AE4 O13 C14 SING N N 29 AE4 C14 C15 SING N N 30 AE4 C14 H141 SING N N 31 AE4 C14 H142 SING N N 32 AE4 C15 O16 SING N N 33 AE4 C15 H151 SING N N 34 AE4 C15 H152 SING N N 35 AE4 O16 C17 SING N N 36 AE4 C17 C18 SING N N 37 AE4 C17 H171 SING N N 38 AE4 C17 H172 SING N N 39 AE4 C18 O19 SING N N 40 AE4 C18 H181 SING N N 41 AE4 C18 H182 SING N N 42 AE4 O19 H19 SING N N 43 # 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 AE4 SMILES ACDLabs 10.04 "O(CCO)CCOCCOCCOCCOCC" AE4 SMILES_CANONICAL CACTVS 3.341 CCOCCOCCOCCOCCOCCO AE4 SMILES CACTVS 3.341 CCOCCOCCOCCOCCOCCO AE4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOCCOCCOCCOCCOCCO AE4 SMILES "OpenEye OEToolkits" 1.5.0 CCOCCOCCOCCOCCOCCO AE4 InChI InChI 1.03 InChI=1S/C12H26O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h13H,2-12H2,1H3 AE4 InChIKey InChI 1.03 NJRFAMBTWHGSDE-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 AE4 "SYSTEMATIC NAME" ACDLabs 10.04 3,6,9,12,15-pentaoxaheptadecan-1-ol AE4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AE4 "Create component" 2005-09-29 EBI AE4 "Modify descriptor" 2011-06-04 RCSB #