data_4M5 # _chem_comp.id 4M5 _chem_comp.name "(4~{Z},7~{Z},10~{Z},13~{Z},19~{Z})-17-oxidanylidenedocosa-4,7,10,13,19-pentaenoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H32 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-27 _chem_comp.pdbx_modified_date 2016-07-01 _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 344.488 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4M5 _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 5AZT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 4M5 O23 O1 O 0 1 N N N -4.231 -20.510 -15.792 5.593 -0.850 -1.033 O23 4M5 1 4M5 C17 C1 C 0 1 N N N -4.657 -21.641 -15.779 5.735 -0.672 0.152 C17 4M5 2 4M5 C18 C2 C 0 1 N N N -4.262 -22.547 -14.668 6.855 0.202 0.655 C18 4M5 3 4M5 C19 C3 C 0 1 N N N -2.926 -23.136 -15.065 7.646 0.727 -0.516 C19 4M5 4 4M5 C20 C4 C 0 1 N N N -1.888 -23.188 -14.226 7.870 2.013 -0.631 C20 4M5 5 4M5 C21 C5 C 0 1 N N N -1.965 -22.662 -12.813 7.479 2.949 0.483 C21 4M5 6 4M5 C22 C6 C 0 1 N N N -0.587 -22.251 -12.365 8.689 3.792 0.890 C22 4M5 7 4M5 C16 C7 C 0 1 N N N -5.541 -22.159 -16.878 4.787 -1.318 1.130 C16 4M5 8 4M5 C15 C8 C 0 1 N N N -7.068 -22.011 -16.705 3.748 -2.140 0.365 C15 4M5 9 4M5 C14 C9 C 0 1 N N N -7.459 -21.562 -15.275 2.800 -2.786 1.342 C14 4M5 10 4M5 C13 C10 C 0 1 N N N -7.927 -22.303 -14.249 1.507 -2.641 1.195 C13 4M5 11 4M5 C12 C11 C 0 1 N N N -8.189 -23.806 -14.203 0.961 -1.965 -0.036 C12 4M5 12 4M5 C11 C12 C 0 1 N N N -8.753 -24.121 -12.834 -0.062 -2.859 -0.688 C11 4M5 13 4M5 C10 C13 C 0 1 N N N -9.365 -25.254 -12.457 -1.258 -2.398 -0.959 C10 4M5 14 4M5 C9 C14 C 0 1 N N N -9.619 -26.473 -13.309 -1.559 -0.933 -0.779 C9 4M5 15 4M5 C8 C15 C 0 1 N N N -9.264 -27.719 -12.511 -2.143 -0.380 -2.053 C8 4M5 16 4M5 C7 C16 C 0 1 N N N -10.099 -28.750 -12.279 -3.285 0.262 -2.026 C7 4M5 17 4M5 C6 C17 C 0 1 N N N -11.520 -28.817 -12.801 -3.936 0.587 -0.706 C6 4M5 18 4M5 C5 C18 C 0 1 N N N -12.113 -30.201 -12.635 -4.262 2.057 -0.656 C5 4M5 19 4M5 C4 C19 C 0 1 N N N -13.363 -30.514 -13.023 -5.493 2.447 -0.436 C4 4M5 20 4M5 C3 C20 C 0 1 N N N -14.324 -29.524 -13.673 -6.611 1.437 -0.411 C3 4M5 21 4M5 C2 C21 C 0 1 N N N -15.805 -29.872 -13.450 -7.288 1.459 0.961 C2 4M5 22 4M5 C1 C22 C 0 1 N N N -16.734 -29.352 -14.559 -8.406 0.448 0.986 C1 4M5 23 4M5 O25 O2 O 0 1 N N N -16.634 -28.171 -14.956 -9.144 0.292 2.096 O25 4M5 24 4M5 O24 O3 O 0 1 N N N -17.606 -30.104 -15.059 -8.637 -0.221 0.007 O24 4M5 25 4M5 H1 H1 H 0 1 N N N -4.167 -21.982 -13.729 6.440 1.039 1.217 H1 4M5 26 4M5 H2 H2 H 0 1 N N N -5.009 -23.345 -14.541 7.509 -0.382 1.303 H2 4M5 27 4M5 H3 H3 H 0 1 N N N -2.807 -23.529 -16.064 8.028 0.043 -1.259 H3 4M5 28 4M5 H4 H4 H 0 1 N N N -0.961 -23.622 -14.571 8.336 2.402 -1.525 H4 4M5 29 4M5 H5 H5 H 0 1 N N N -2.638 -21.792 -12.780 6.678 3.604 0.142 H5 4M5 30 4M5 H6 H6 H 0 1 N N N -2.349 -23.449 -12.147 7.135 2.370 1.340 H6 4M5 31 4M5 H7 H7 H 0 1 N N N -0.635 -21.866 -11.336 8.406 4.469 1.696 H7 4M5 32 4M5 H8 H8 H 0 1 N N N 0.085 -23.121 -12.400 9.491 3.136 1.231 H8 4M5 33 4M5 H9 H9 H 0 1 N N N -0.204 -21.465 -13.032 9.033 4.371 0.033 H9 4M5 34 4M5 H10 H10 H 0 1 N N N -5.327 -23.232 -16.993 5.346 -1.972 1.799 H10 4M5 35 4M5 H11 H11 H 0 1 N N N -5.263 -21.628 -17.800 4.284 -0.547 1.712 H11 4M5 36 4M5 H12 H12 H 0 1 N N N -7.434 -21.262 -17.423 3.189 -1.486 -0.305 H12 4M5 37 4M5 H13 H13 H 0 1 N N N -7.543 -22.981 -16.913 4.252 -2.911 -0.217 H13 4M5 38 4M5 H14 H14 H 0 1 N N N -7.340 -20.508 -15.070 3.188 -3.370 2.164 H14 4M5 39 4M5 H15 H15 H 0 1 N N N -8.145 -21.761 -13.341 0.832 -3.004 1.956 H15 4M5 40 4M5 H16 H16 H 0 1 N N N -8.913 -24.086 -14.982 0.492 -1.022 0.245 H16 4M5 41 4M5 H17 H17 H 0 1 N N N -7.250 -24.357 -14.360 1.773 -1.772 -0.736 H17 4M5 42 4M5 H18 H18 H 0 1 N N N -8.652 -23.353 -12.081 0.191 -3.880 -0.932 H18 4M5 43 4M5 H19 H19 H 0 1 N N N -9.713 -25.298 -11.435 -2.028 -3.068 -1.311 H19 4M5 44 4M5 H20 H20 H 0 1 N N N -8.997 -26.426 -14.215 -2.274 -0.806 0.034 H20 4M5 45 4M5 H21 H21 H 0 1 N N N -10.681 -26.508 -13.595 -0.639 -0.399 -0.540 H21 4M5 46 4M5 H22 H22 H 0 1 N N N -8.267 -27.781 -12.100 -1.620 -0.512 -2.989 H22 4M5 47 4M5 H23 H23 H 0 1 N N N -9.735 -29.577 -11.687 -3.761 0.557 -2.950 H23 4M5 48 4M5 H24 H24 H 0 1 N N N -11.520 -28.555 -13.869 -4.853 0.007 -0.600 H24 4M5 49 4M5 H25 H25 H 0 1 N N N -12.138 -28.096 -12.246 -3.253 0.339 0.106 H25 4M5 50 4M5 H26 H26 H 0 1 N N N -11.505 -30.972 -12.185 -3.482 2.789 -0.802 H26 4M5 51 4M5 H27 H27 H 0 1 N N N -13.706 -31.526 -12.865 -5.707 3.493 -0.271 H27 4M5 52 4M5 H28 H28 H 0 1 N N N -14.129 -29.509 -14.755 -7.342 1.685 -1.180 H28 4M5 53 4M5 H29 H29 H 0 1 N N N -14.133 -28.526 -13.252 -6.207 0.443 -0.600 H29 4M5 54 4M5 H30 H30 H 0 1 N N N -16.125 -29.432 -12.494 -6.557 1.211 1.731 H30 4M5 55 4M5 H31 H31 H 0 1 N N N -15.901 -30.967 -13.401 -7.693 2.453 1.151 H31 4M5 56 4M5 H32 H32 H 0 1 N N N -17.284 -28.007 -15.629 -9.850 -0.369 2.065 H32 4M5 57 # 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 4M5 C16 C15 SING N N 1 4M5 C16 C17 SING N N 2 4M5 C15 C14 SING N N 3 4M5 O23 C17 DOUB N N 4 4M5 C17 C18 SING N N 5 4M5 C14 C13 DOUB N Z 6 4M5 C19 C18 SING N N 7 4M5 C19 C20 DOUB N Z 8 4M5 O24 C1 DOUB N N 9 4M5 O25 C1 SING N N 10 4M5 C1 C2 SING N N 11 4M5 C13 C12 SING N N 12 4M5 C20 C21 SING N N 13 4M5 C12 C11 SING N N 14 4M5 C3 C2 SING N N 15 4M5 C3 C4 SING N N 16 4M5 C9 C8 SING N N 17 4M5 C9 C10 SING N N 18 4M5 C4 C5 DOUB N Z 19 4M5 C11 C10 DOUB N Z 20 4M5 C21 C22 SING N N 21 4M5 C6 C5 SING N N 22 4M5 C6 C7 SING N N 23 4M5 C8 C7 DOUB N Z 24 4M5 C18 H1 SING N N 25 4M5 C18 H2 SING N N 26 4M5 C19 H3 SING N N 27 4M5 C20 H4 SING N N 28 4M5 C21 H5 SING N N 29 4M5 C21 H6 SING N N 30 4M5 C22 H7 SING N N 31 4M5 C22 H8 SING N N 32 4M5 C22 H9 SING N N 33 4M5 C16 H10 SING N N 34 4M5 C16 H11 SING N N 35 4M5 C15 H12 SING N N 36 4M5 C15 H13 SING N N 37 4M5 C14 H14 SING N N 38 4M5 C13 H15 SING N N 39 4M5 C12 H16 SING N N 40 4M5 C12 H17 SING N N 41 4M5 C11 H18 SING N N 42 4M5 C10 H19 SING N N 43 4M5 C9 H20 SING N N 44 4M5 C9 H21 SING N N 45 4M5 C8 H22 SING N N 46 4M5 C7 H23 SING N N 47 4M5 C6 H24 SING N N 48 4M5 C6 H25 SING N N 49 4M5 C5 H26 SING N N 50 4M5 C4 H27 SING N N 51 4M5 C3 H28 SING N N 52 4M5 C3 H29 SING N N 53 4M5 C2 H30 SING N N 54 4M5 C2 H31 SING N N 55 4M5 O25 H32 SING N N 56 # 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 4M5 InChI InChI 1.03 "InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-15H,2,4,9-10,16-20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-" 4M5 InChIKey InChI 1.03 XXHHYIQPKMKZSU-BBBWWSJWSA-N 4M5 SMILES_CANONICAL CACTVS 3.385 "CC\C=C/CC(=O)CC\C=C/C/C=C\C\C=C/C\C=C/CCC(O)=O" 4M5 SMILES CACTVS 3.385 "CCC=CCC(=O)CCC=CCC=CCC=CCC=CCCC(O)=O" 4M5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC/C=C\CC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O" 4M5 SMILES "OpenEye OEToolkits" 2.0.4 "CCC=CCC(=O)CCC=CCC=CCC=CCC=CCCC(=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 4M5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(4~{Z},7~{Z},10~{Z},13~{Z},19~{Z})-17-oxidanylidenedocosa-4,7,10,13,19-pentaenoic 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 4M5 "Create component" 2015-10-27 PDBJ 4M5 "Initial release" 2016-07-06 RCSB #