data_C1U # _chem_comp.id C1U _chem_comp.name "2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H26 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-05 _chem_comp.pdbx_modified_date 2020-04-03 _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 338.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C1U _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 6JRD _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 C1U CAA C1 C 0 1 N N N -26.962 -11.611 7.325 9.854 -0.534 -0.215 CAA C1U 1 C1U CAF C2 C 0 1 N N N -27.928 -5.120 1.203 -1.299 0.324 0.970 CAF C1U 2 C1U CAG C3 C 0 1 N N N -27.861 -5.814 0.035 -2.350 -0.402 0.610 CAG C1U 3 C1U CAH C4 C 0 1 Y N N -31.743 -6.946 -1.534 -6.004 1.524 -0.454 CAH C1U 4 C1U CAI C5 C 0 1 Y N N -30.239 -6.653 0.341 -3.706 1.651 0.263 CAI C1U 5 C1U CAJ C6 C 0 1 N N N -26.712 -4.531 1.869 -0.009 -0.356 1.350 CAJ C1U 6 C1U CAK C7 C 0 1 N N N -26.983 -4.662 3.363 1.131 0.196 0.491 CAK C1U 7 C1U CAL C8 C 0 1 N N N -28.022 -7.879 7.134 6.060 0.103 -0.288 CAL C1U 8 C1U CAM C9 C 0 1 N N N -28.100 -9.375 7.511 7.387 -0.494 0.181 CAM C1U 9 C1U CAN C10 C 0 1 N N N -27.089 -6.127 3.825 2.441 -0.495 0.877 CAN C1U 10 C1U CAO C11 C 0 1 N N N -27.759 -7.729 5.623 4.908 -0.541 0.487 CAO C1U 11 C1U CAQ C12 C 0 1 N N N -28.495 -5.773 -2.825 -4.649 -1.970 -0.179 CAQ C1U 12 C1U CAR C13 C 0 1 Y N N -31.501 -6.996 -0.171 -4.899 2.275 -0.077 CAR C1U 13 C1U CAS C14 C 0 1 Y N N -30.715 -6.533 -2.380 -5.931 0.142 -0.490 CAS C1U 14 C1U CAT C15 C 0 1 Y N N -29.174 -6.300 -0.543 -3.614 0.264 0.238 CAT C1U 15 C1U CAU C16 C 0 1 Y N N -29.489 -6.217 -1.828 -4.734 -0.504 -0.144 CAU C1U 16 C1U CAV C17 C 0 1 N N S -26.833 -10.147 7.076 8.539 0.149 -0.594 CAV C1U 17 C1U CAW C18 C 0 1 N N S -27.605 -6.248 5.285 3.580 0.057 0.018 CAW C1U 18 C1U OAB O1 O 0 1 N N N -27.312 -5.826 -2.483 -4.957 -2.690 0.918 OAB C1U 19 C1U OAC O2 O 0 1 N N N -32.509 -7.322 0.689 -4.985 3.629 -0.041 OAC C1U 20 C1U OAD O3 O 0 1 N N N -31.027 -6.435 -3.656 -7.014 -0.587 -0.859 OAD C1U 21 C1U OAE O4 O 0 1 N N N -26.685 -5.630 6.232 3.358 -0.292 -1.350 OAE C1U 22 C1U OAQ O5 O 0 1 N N N -28.937 -5.505 -3.950 -4.300 -2.534 -1.198 OAQ C1U 23 C1U OAV O6 O 0 1 N N N -25.687 -9.742 7.860 8.614 1.539 -0.268 OAV C1U 24 C1U H1 H1 H 0 1 N N N -26.042 -12.121 7.002 9.797 -1.594 -0.463 H1 C1U 25 C1U H2 H2 H 0 1 N N N -27.122 -11.787 8.399 10.674 -0.076 -0.767 H2 C1U 26 C1U H3 H3 H 0 1 N N N -27.818 -12.005 6.758 10.028 -0.421 0.855 H3 C1U 27 C1U H4 H4 H 0 1 N N N -28.892 -4.986 1.672 -1.368 1.402 0.990 H4 C1U 28 C1U H5 H5 H 0 1 N N N -26.919 -6.009 -0.456 -2.281 -1.479 0.590 H5 C1U 29 C1U H6 H6 H 0 1 N N N -32.708 -7.221 -1.933 -6.926 2.020 -0.717 H6 C1U 30 C1U H7 H7 H 0 1 N N N -30.073 -6.656 1.408 -2.852 2.243 0.554 H7 C1U 31 C1U H8 H8 H 0 1 N N N -25.808 -5.091 1.589 0.206 -0.167 2.402 H8 C1U 32 C1U H9 H9 H 0 1 N N N -26.591 -3.474 1.589 -0.101 -1.429 1.185 H9 C1U 33 C1U H10 H10 H 0 1 N N N -26.162 -4.179 3.913 0.917 0.007 -0.561 H10 C1U 34 C1U H11 H11 H 0 1 N N N -27.929 -4.151 3.594 1.224 1.269 0.656 H11 C1U 35 C1U H12 H12 H 0 1 N N N -27.204 -7.404 7.695 6.062 1.178 -0.109 H12 C1U 36 C1U H13 H13 H 0 1 N N N -28.973 -7.389 7.388 5.932 -0.087 -1.354 H13 C1U 37 C1U H14 H14 H 0 1 N N N -28.975 -9.821 7.016 7.515 -0.304 1.247 H14 C1U 38 C1U H15 H15 H 0 1 N N N -28.212 -9.461 8.602 7.385 -1.570 0.002 H15 C1U 39 C1U H16 H16 H 0 1 N N N -27.784 -6.659 3.159 2.655 -0.306 1.929 H16 C1U 40 C1U H17 H17 H 0 1 N N N -26.094 -6.591 3.762 2.348 -1.568 0.712 H17 C1U 41 C1U H18 H18 H 0 1 N N N -28.605 -8.149 5.059 4.906 -1.616 0.308 H18 C1U 42 C1U H19 H19 H 0 1 N N N -26.837 -8.265 5.355 5.036 -0.350 1.552 H19 C1U 43 C1U H20 H20 H 0 1 N N N -26.651 -9.965 6.007 8.365 0.036 -1.664 H20 C1U 44 C1U H21 H21 H 0 1 N N N -28.590 -5.763 5.350 3.616 1.142 0.114 H21 C1U 45 C1U H22 H22 H 0 1 N N N -26.757 -5.626 -3.228 -4.885 -3.651 0.847 H22 C1U 46 C1U H23 H23 H 0 1 N N N -32.181 -7.312 1.581 -5.271 3.983 0.812 H23 C1U 47 C1U H24 H24 H 0 1 N N N -30.302 -6.046 -4.131 -7.591 -0.834 -0.123 H24 C1U 48 C1U H25 H25 H 0 1 N N N -27.028 -5.721 7.113 3.314 -1.245 -1.511 H25 C1U 49 C1U H26 H26 H 0 1 N N N -25.541 -8.810 7.750 8.767 1.715 0.670 H26 C1U 50 # # 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 C1U OAQ CAQ DOUB N N 1 C1U OAD CAS SING N N 2 C1U CAQ OAB SING N N 3 C1U CAQ CAU SING N N 4 C1U CAS CAU DOUB Y N 5 C1U CAS CAH SING Y N 6 C1U CAU CAT SING Y N 7 C1U CAH CAR DOUB Y N 8 C1U CAT CAG SING N N 9 C1U CAT CAI DOUB Y N 10 C1U CAR CAI SING Y N 11 C1U CAR OAC SING N N 12 C1U CAG CAF DOUB N E 13 C1U CAF CAJ SING N N 14 C1U CAJ CAK SING N N 15 C1U CAK CAN SING N N 16 C1U CAN CAW SING N N 17 C1U CAW CAO SING N N 18 C1U CAW OAE SING N N 19 C1U CAO CAL SING N N 20 C1U CAV CAA SING N N 21 C1U CAV CAM SING N N 22 C1U CAV OAV SING N N 23 C1U CAL CAM SING N N 24 C1U CAA H1 SING N N 25 C1U CAA H2 SING N N 26 C1U CAA H3 SING N N 27 C1U CAF H4 SING N N 28 C1U CAG H5 SING N N 29 C1U CAH H6 SING N N 30 C1U CAI H7 SING N N 31 C1U CAJ H8 SING N N 32 C1U CAJ H9 SING N N 33 C1U CAK H10 SING N N 34 C1U CAK H11 SING N N 35 C1U CAL H12 SING N N 36 C1U CAL H13 SING N N 37 C1U CAM H14 SING N N 38 C1U CAM H15 SING N N 39 C1U CAN H16 SING N N 40 C1U CAN H17 SING N N 41 C1U CAO H18 SING N N 42 C1U CAO H19 SING N N 43 C1U CAV H20 SING N N 44 C1U CAW H21 SING N N 45 C1U OAB H22 SING N N 46 C1U OAC H23 SING N N 47 C1U OAD H24 SING N N 48 C1U OAE H25 SING N N 49 C1U OAV H26 SING N N 50 # # 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 C1U InChI InChI 1.03 "InChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14-/m0/s1" C1U InChIKey InChI 1.03 RSYOKTAWJDYBRR-PMRAARRBSA-N C1U SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)CCC[C@@H](O)CCC/C=C/c1cc(O)cc(O)c1C(O)=O" C1U SMILES CACTVS 3.385 "C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C(O)=O" C1U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](CCC[C@H](CCC/C=C/c1cc(cc(c1C(=O)O)O)O)O)O" C1U SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCCC(CCCC=Cc1cc(cc(c1C(=O)O)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id C1U _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-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic 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 C1U "Create component" 2019-04-05 PDBJ C1U "Initial release" 2020-04-08 RCSB ##