data_OP2 # _chem_comp.id OP2 _chem_comp.name "2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H24 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-13 _chem_comp.pdbx_modified_date 2014-09-05 _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 296.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OP2 _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 4BN4 _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 OP2 O6 O6 O 0 1 N N N 17.220 -0.364 5.155 7.763 1.662 -0.394 O6 OP2 1 OP2 C12 C12 C 0 1 N N N 17.750 0.491 4.376 6.764 0.824 -0.073 C12 OP2 2 OP2 C11 C11 C 0 1 N N N 17.233 1.833 4.271 5.837 0.311 -1.144 C11 OP2 3 OP2 O5 O5 O 0 1 N N N 17.383 2.490 5.534 4.865 -0.557 -0.557 O5 OP2 4 OP2 C10 C10 C 0 1 N N N 18.787 2.897 5.648 3.931 -1.101 -1.492 C10 OP2 5 OP2 C9 C9 C 0 1 N N N 18.950 3.675 7.025 2.944 -2.010 -0.757 C9 OP2 6 OP2 O4 O4 O 0 1 N N N 20.322 4.029 7.430 2.161 -1.230 0.148 O4 OP2 7 OP2 C8 C8 C 0 1 N N N 20.556 4.116 8.863 1.203 -1.987 0.889 C8 OP2 8 OP2 C7 C7 C 0 1 N N N 22.106 3.978 8.993 0.426 -1.055 1.821 C7 OP2 9 OP2 O3 O3 O 0 1 N N N 22.730 5.283 9.328 -0.340 -0.133 1.043 O3 OP2 10 OP2 C6 C6 C 0 1 N N N 23.406 5.233 10.580 -1.107 0.788 1.822 C6 OP2 11 OP2 C5 C5 C 0 1 N N N 24.573 6.178 10.787 -1.882 1.721 0.890 C5 OP2 12 OP2 O2 O2 O 0 1 N N N 24.090 7.530 10.963 -2.840 0.965 0.147 O2 OP2 13 OP2 C4 C4 C 0 1 N N N 24.396 8.404 9.870 -3.622 1.746 -0.758 C4 OP2 14 OP2 C3 C3 C 0 1 N N N 25.160 9.590 10.429 -4.609 0.837 -1.495 C3 OP2 15 OP2 O1 O1 O 0 1 N N N 24.739 10.760 9.714 -5.543 0.293 -0.561 O1 OP2 16 OP2 C2 C2 C 0 1 N N N 25.558 11.893 10.049 -6.514 -0.575 -1.150 C2 OP2 17 OP2 C1 C1 C 0 1 N N N 24.735 12.757 10.974 -7.457 -1.097 -0.064 C1 OP2 18 OP2 OBC OBC O 0 1 N N N 18.424 0.252 3.331 6.609 0.481 1.076 OBC OP2 19 OP2 OXT OXT O 0 1 N N N 25.599 13.874 11.322 -8.204 -0.008 0.482 OXT OP2 20 OP2 H6 H6 H 0 1 N N N 17.404 -1.240 4.837 8.332 1.964 0.327 H6 OP2 21 OP2 H111 H111 H 0 0 N N N 17.791 2.384 3.500 5.332 1.152 -1.620 H111 OP2 22 OP2 H112 H112 H 0 0 N N N 16.168 1.798 3.998 6.411 -0.238 -1.890 H112 OP2 23 OP2 H101 H101 H 0 0 N N N 19.437 2.010 5.639 3.387 -0.289 -1.976 H101 OP2 24 OP2 H102 H102 H 0 0 N N N 19.056 3.557 4.810 4.466 -1.679 -2.246 H102 OP2 25 OP2 H91C H91C H 0 0 N N N 18.374 4.609 6.950 2.288 -2.494 -1.481 H91C OP2 26 OP2 H92C H92C H 0 0 N N N 18.522 3.043 7.817 3.494 -2.769 -0.201 H92C OP2 27 OP2 H81C H81C H 0 0 N N N 20.214 5.084 9.258 0.510 -2.471 0.200 H81C OP2 28 OP2 H82C H82C H 0 0 N N N 20.043 3.301 9.395 1.717 -2.746 1.479 H82C OP2 29 OP2 H71C H71C H 0 0 N N N 22.337 3.254 9.788 -0.242 -1.643 2.449 H71C OP2 30 OP2 H72C H72C H 0 0 N N N 22.516 3.618 8.038 1.126 -0.505 2.451 H72C OP2 31 OP2 H61C H61C H 0 0 N N N 22.664 5.450 11.363 -1.807 0.237 2.450 H61C OP2 32 OP2 H62C H62C H 0 0 N N N 23.786 4.209 10.708 -0.438 1.376 2.451 H62C OP2 33 OP2 H51C H51C H 0 0 N N N 25.135 5.872 11.682 -2.397 2.479 1.480 H51C OP2 34 OP2 H52C H52C H 0 0 N N N 25.234 6.139 9.908 -1.189 2.205 0.201 H52C OP2 35 OP2 H41C H41C H 0 0 N N N 25.014 7.876 9.129 -4.173 2.504 -0.202 H41C OP2 36 OP2 H42C H42C H 0 0 N N N 23.466 8.748 9.393 -2.966 2.230 -1.481 H42C OP2 37 OP2 H31C H31C H 0 0 N N N 24.939 9.706 11.500 -5.143 1.416 -2.248 H31C OP2 38 OP2 H32C H32C H 0 0 N N N 26.241 9.437 10.292 -4.064 0.027 -1.979 H32C OP2 39 OP2 H21C H21C H 0 0 N N N 26.477 11.562 10.555 -7.088 -0.025 -1.896 H21C OP2 40 OP2 H22C H22C H 0 0 N N N 25.822 12.453 9.140 -6.009 -1.415 -1.627 H22C OP2 41 OP2 H11C H11C H 0 0 N N N 23.829 13.115 10.463 -8.141 -1.827 -0.496 H11C OP2 42 OP2 H12C H12C H 0 0 N N N 24.450 12.195 11.875 -6.874 -1.569 0.727 H12C OP2 43 OP2 HXT HXT H 0 1 N N N 25.137 14.462 11.908 -8.824 -0.265 1.178 HXT OP2 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 OP2 O6 C12 SING N N 1 OP2 C12 C11 SING N N 2 OP2 C12 OBC DOUB N N 3 OP2 C11 O5 SING N N 4 OP2 O5 C10 SING N N 5 OP2 C10 C9 SING N N 6 OP2 C9 O4 SING N N 7 OP2 O4 C8 SING N N 8 OP2 C8 C7 SING N N 9 OP2 C7 O3 SING N N 10 OP2 O3 C6 SING N N 11 OP2 C6 C5 SING N N 12 OP2 C5 O2 SING N N 13 OP2 O2 C4 SING N N 14 OP2 C4 C3 SING N N 15 OP2 C3 O1 SING N N 16 OP2 O1 C2 SING N N 17 OP2 C2 C1 SING N N 18 OP2 C1 OXT SING N N 19 OP2 O6 H6 SING N N 20 OP2 C11 H111 SING N N 21 OP2 C11 H112 SING N N 22 OP2 C10 H101 SING N N 23 OP2 C10 H102 SING N N 24 OP2 C9 H91C SING N N 25 OP2 C9 H92C SING N N 26 OP2 C8 H81C SING N N 27 OP2 C8 H82C SING N N 28 OP2 C7 H71C SING N N 29 OP2 C7 H72C SING N N 30 OP2 C6 H61C SING N N 31 OP2 C6 H62C SING N N 32 OP2 C5 H51C SING N N 33 OP2 C5 H52C SING N N 34 OP2 C4 H41C SING N N 35 OP2 C4 H42C SING N N 36 OP2 C3 H31C SING N N 37 OP2 C3 H32C SING N N 38 OP2 C2 H21C SING N N 39 OP2 C2 H22C SING N N 40 OP2 C1 H11C SING N N 41 OP2 C1 H12C SING N N 42 OP2 OXT HXT 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 OP2 SMILES ACDLabs 12.01 "O=C(O)COCCOCCOCCOCCOCCO" OP2 InChI InChI 1.03 "InChI=1S/C12H24O8/c13-1-2-16-3-4-17-5-6-18-7-8-19-9-10-20-11-12(14)15/h13H,1-11H2,(H,14,15)" OP2 InChIKey InChI 1.03 SXGGZTBEWZFLBZ-UHFFFAOYSA-N OP2 SMILES_CANONICAL CACTVS 3.385 "OCCOCCOCCOCCOCCOCC(O)=O" OP2 SMILES CACTVS 3.385 "OCCOCCOCCOCCOCCOCC(O)=O" OP2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C(COCCOCCOCCOCCOCC(=O)O)O" OP2 SMILES "OpenEye OEToolkits" 1.9.2 "C(COCCOCCOCCOCCOCC(=O)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 OP2 "SYSTEMATIC NAME" ACDLabs 12.01 "17-hydroxy-3,6,9,12,15-pentaoxaheptadecan-1-oic acid" OP2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanoic 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 OP2 "Create component" 2013-05-13 EBI OP2 "Initial release" 2013-06-26 RCSB OP2 "Modify descriptor" 2014-09-05 RCSB #