data_MUN # _chem_comp.id MUN _chem_comp.name "[(2~{S})-2,3-bis(oxidanyl)propyl] (~{E})-undec-2-enoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H26 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms MONOUNDECENOIN _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-14 _chem_comp.pdbx_modified_date 2020-06-17 _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 258.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MUN _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 6EYU _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 MUN CAR C1 C 0 1 N N N -15.718 -14.045 24.175 9.631 1.286 0.318 CAR MUN 1 MUN CAQ C2 C 0 1 N N N -16.866 -13.034 24.188 8.528 0.572 -0.466 CAQ MUN 2 MUN CAP C3 C 0 1 N N N -17.089 -12.509 22.769 7.208 0.678 0.300 CAP MUN 3 MUN CAO C4 C 0 1 N N N -16.806 -13.633 21.773 6.105 -0.036 -0.484 CAO MUN 4 MUN CAN C5 C 0 1 N N N -15.993 -13.086 20.600 4.785 0.069 0.281 CAN MUN 5 MUN CAM C6 C 0 1 N N N -15.584 -14.243 19.688 3.682 -0.645 -0.503 CAM MUN 6 MUN CAK C7 C 0 1 N N N -16.002 -13.923 18.253 2.362 -0.539 0.263 CAK MUN 7 MUN CAH C8 C 0 1 N N N -15.729 -12.445 17.970 1.259 -1.253 -0.521 CAH MUN 8 MUN CAF C9 C 0 1 N N N -15.596 -12.226 16.461 -0.042 -1.149 0.233 CAF MUN 9 MUN CAC C10 C 0 1 N N N -15.716 -13.487 15.602 -1.118 -0.643 -0.363 CAC MUN 10 MUN CAA C11 C 0 1 N N N -16.149 -13.254 14.152 -2.386 -0.541 0.372 CAA MUN 11 MUN OAD O1 O 0 1 N N N -16.194 -12.116 13.681 -2.452 -0.920 1.525 OAD MUN 12 MUN OAB O2 O 0 1 N N N -16.283 -14.385 13.408 -3.477 -0.028 -0.232 OAB MUN 13 MUN CAE C12 C 0 1 N N N -16.020 -14.100 12.031 -4.695 0.041 0.555 CAE MUN 14 MUN CAG C13 C 0 1 N N S -14.544 -13.739 11.855 -5.816 0.647 -0.292 CAG MUN 15 MUN OAJ O3 O 0 1 N N N -13.789 -14.928 11.609 -6.117 -0.230 -1.380 OAJ MUN 16 MUN CAI C14 C 0 1 N N N -14.391 -12.783 10.671 -7.064 0.836 0.572 CAI MUN 17 MUN OAL O4 O 0 1 N N N -14.062 -13.528 9.495 -8.071 1.507 -0.186 OAL MUN 18 MUN H1 H1 H 0 1 N N N -15.553 -14.426 25.194 9.741 0.820 1.298 H1 MUN 19 MUN H2 H2 H 0 1 N N N -15.974 -14.881 23.508 10.572 1.211 -0.227 H2 MUN 20 MUN H3 H3 H 0 1 N N N -14.802 -13.555 23.814 9.366 2.336 0.443 H3 MUN 21 MUN H4 H4 H 0 1 N N N -16.611 -12.197 24.854 8.419 1.038 -1.445 H4 MUN 22 MUN H5 H5 H 0 1 N N N -17.783 -13.523 24.548 8.793 -0.478 -0.591 H5 MUN 23 MUN H6 H6 H 0 1 N N N -16.409 -11.666 22.577 7.318 0.212 1.279 H6 MUN 24 MUN H7 H7 H 0 1 N N N -18.131 -12.173 22.660 6.943 1.728 0.425 H7 MUN 25 MUN H8 H8 H 0 1 N N N -17.758 -14.040 21.401 5.996 0.430 -1.464 H8 MUN 26 MUN H9 H9 H 0 1 N N N -16.236 -14.430 22.273 6.370 -1.086 -0.609 H9 MUN 27 MUN H10 H10 H 0 1 N N N -15.093 -12.581 20.980 4.894 -0.397 1.260 H10 MUN 28 MUN H11 H11 H 0 1 N N N -16.603 -12.368 20.032 4.520 1.119 0.407 H11 MUN 29 MUN H12 H12 H 0 1 N N N -16.082 -15.166 20.019 3.572 -0.178 -1.482 H12 MUN 30 MUN H13 H13 H 0 1 N N N -14.493 -14.378 19.732 3.947 -1.695 -0.628 H13 MUN 31 MUN H14 H14 H 0 1 N N N -17.075 -14.130 18.127 2.471 -1.005 1.242 H14 MUN 32 MUN H15 H15 H 0 1 N N N -15.424 -14.545 17.554 2.097 0.511 0.388 H15 MUN 33 MUN H16 H16 H 0 1 N N N -14.795 -12.144 18.467 1.149 -0.787 -1.500 H16 MUN 34 MUN H17 H17 H 0 1 N N N -16.562 -11.839 18.356 1.523 -2.303 -0.646 H17 MUN 35 MUN H18 H18 H 0 1 N N N -15.429 -11.249 16.032 -0.100 -1.486 1.257 H18 MUN 36 MUN H20 H20 H 0 1 N N N -15.510 -14.473 15.992 -1.060 -0.306 -1.388 H20 MUN 37 MUN H22 H22 H 0 1 N N N -16.645 -13.255 11.706 -4.981 -0.962 0.872 H22 MUN 38 MUN H23 H23 H 0 1 N N N -16.255 -14.985 11.422 -4.525 0.665 1.433 H23 MUN 39 MUN H24 H24 H 0 1 N N N -14.186 -13.240 12.767 -5.495 1.613 -0.683 H24 MUN 40 MUN H25 H25 H 0 1 N N N -13.884 -15.522 12.344 -6.411 -1.110 -1.106 H25 MUN 41 MUN H26 H26 H 0 1 N N N -13.589 -12.061 10.884 -7.436 -0.138 0.890 H26 MUN 42 MUN H27 H27 H 0 1 N N N -15.336 -12.244 10.511 -6.811 1.432 1.449 H27 MUN 43 MUN H28 H28 H 0 1 N N N -13.967 -12.934 8.760 -8.893 1.661 0.301 H28 MUN 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 MUN OAL CAI SING N N 1 MUN CAI CAG SING N N 2 MUN OAJ CAG SING N N 3 MUN CAG CAE SING N N 4 MUN CAE OAB SING N N 5 MUN OAB CAA SING N N 6 MUN OAD CAA DOUB N N 7 MUN CAA CAC SING N N 8 MUN CAC CAF DOUB N E 9 MUN CAF CAH SING N N 10 MUN CAH CAK SING N N 11 MUN CAK CAM SING N N 12 MUN CAM CAN SING N N 13 MUN CAN CAO SING N N 14 MUN CAO CAP SING N N 15 MUN CAP CAQ SING N N 16 MUN CAR CAQ SING N N 17 MUN CAR H1 SING N N 18 MUN CAR H2 SING N N 19 MUN CAR H3 SING N N 20 MUN CAQ H4 SING N N 21 MUN CAQ H5 SING N N 22 MUN CAP H6 SING N N 23 MUN CAP H7 SING N N 24 MUN CAO H8 SING N N 25 MUN CAO H9 SING N N 26 MUN CAN H10 SING N N 27 MUN CAN H11 SING N N 28 MUN CAM H12 SING N N 29 MUN CAM H13 SING N N 30 MUN CAK H14 SING N N 31 MUN CAK H15 SING N N 32 MUN CAH H16 SING N N 33 MUN CAH H17 SING N N 34 MUN CAF H18 SING N N 35 MUN CAC H20 SING N N 36 MUN CAE H22 SING N N 37 MUN CAE H23 SING N N 38 MUN CAG H24 SING N N 39 MUN OAJ H25 SING N N 40 MUN CAI H26 SING N N 41 MUN CAI H27 SING N N 42 MUN OAL H28 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 MUN InChI InChI 1.03 "InChI=1S/C14H26O4/c1-2-3-4-5-6-7-8-9-10-14(17)18-12-13(16)11-15/h9-10,13,15-16H,2-8,11-12H2,1H3/b10-9+/t13-/m0/s1" MUN InChIKey InChI 1.03 INMIULFREHIAOX-LXKVQUBZSA-N MUN SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC/C=C/C(=O)OC[C@@H](O)CO" MUN SMILES CACTVS 3.385 "CCCCCCCCC=CC(=O)OC[CH](O)CO" MUN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCC/C=C/C(=O)OC[C@H](CO)O" MUN SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCC=CC(=O)OCC(CO)O" # _pdbx_chem_comp_identifier.comp_id MUN _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 "[(2~{S})-2,3-bis(oxidanyl)propyl] (~{E})-undec-2-enoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MUN "Create component" 2017-11-14 EBI MUN "Initial release" 2017-12-13 RCSB MUN "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MUN _pdbx_chem_comp_synonyms.name MONOUNDECENOIN _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##