data_AJU # _chem_comp.id AJU _chem_comp.name "2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H24 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4'-Carboxybenzo-18-crown 6-Ether" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-07 _chem_comp.pdbx_modified_date 2021-03-01 _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 356.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AJU _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 6IMY _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 AJU OAX O1 O 0 1 N N N -38.948 -4.702 -22.444 6.016 -1.635 0.292 OAX AJU 1 AJU CAW C1 C 0 1 N N N -38.887 -5.063 -21.242 5.812 -0.454 0.090 CAW AJU 2 AJU OAY O2 O 0 1 N N N -38.516 -6.221 -20.953 6.848 0.386 -0.100 OAY AJU 3 AJU CAV C2 C 0 1 Y N N -39.255 -4.180 -20.229 4.430 0.058 0.047 CAV AJU 4 AJU CAU C3 C 0 1 Y N N -40.033 -3.069 -20.532 3.353 -0.812 0.244 CAU AJU 5 AJU CAQ C4 C 0 1 Y N N -40.390 -2.194 -19.512 2.061 -0.326 0.204 CAQ AJU 6 AJU OAP O3 O 0 1 N N N -41.157 -1.081 -19.720 1.011 -1.168 0.401 OAP AJU 7 AJU CAO C5 C 0 1 N N N -41.598 -0.969 -21.077 0.884 -2.273 -0.495 CAO AJU 8 AJU CAN C6 C 0 1 N N N -42.643 0.126 -21.164 -0.193 -3.228 0.022 CAN AJU 9 AJU OAM O4 O 0 1 N N N -43.685 -0.163 -20.216 -1.483 -2.737 -0.349 OAM AJU 10 AJU CAL C7 C 0 1 N N N -44.946 0.420 -20.614 -2.569 -3.535 0.128 CAL AJU 11 AJU CAK C8 C 0 1 N N N -45.433 1.435 -19.590 -3.888 -2.972 -0.404 CAK AJU 12 AJU OAJ O5 O 0 1 N N N -45.547 0.831 -18.285 -4.170 -1.729 0.242 OAJ AJU 13 AJU CAI C9 C 0 1 N N N -45.859 1.869 -17.340 -5.401 -1.128 -0.165 CAI AJU 14 AJU CAH C10 C 0 1 N N N -45.524 1.414 -15.927 -5.502 0.280 0.424 CAH AJU 15 AJU OAG O6 O 0 1 N N N -44.114 1.120 -15.818 -4.456 1.095 -0.109 OAG AJU 16 AJU CAA C11 C 0 1 N N N -43.810 0.806 -14.444 -4.395 2.406 0.455 CAA AJU 17 AJU CAB C12 C 0 1 N N N -42.320 0.551 -14.273 -3.309 3.217 -0.255 CAB AJU 18 AJU OAC O7 O 0 1 N N N -41.933 -0.565 -15.085 -2.027 2.845 0.255 OAC AJU 19 AJU CAD C13 C 0 1 N N N -40.512 -0.789 -14.965 -0.929 3.358 -0.503 CAD AJU 20 AJU CAE C14 C 0 1 N N N -40.093 -1.906 -15.921 0.386 2.906 0.134 CAE AJU 21 AJU OAF O8 O 0 1 N N N -40.398 -1.512 -17.270 0.561 1.503 -0.079 OAF AJU 22 AJU CAR C15 C 0 1 Y N N -39.986 -2.424 -18.203 1.832 1.028 -0.036 CAR AJU 23 AJU CAS C16 C 0 1 Y N N -39.213 -3.539 -17.897 2.901 1.892 -0.231 CAS AJU 24 AJU CAT C17 C 0 1 Y N N -38.851 -4.420 -18.917 4.193 1.416 -0.185 CAT AJU 25 AJU H1 H1 H 0 1 N N N -38.318 -6.699 -21.750 7.735 0.002 -0.067 H1 AJU 26 AJU H2 H2 H 0 1 N N N -40.356 -2.888 -21.546 3.532 -1.861 0.427 H2 AJU 27 AJU H3 H3 H 0 1 N N N -42.036 -1.924 -21.403 0.604 -1.909 -1.484 H3 AJU 28 AJU H4 H4 H 0 1 N N N -40.744 -0.717 -21.723 1.836 -2.800 -0.559 H4 AJU 29 AJU H5 H5 H 0 1 N N N -42.184 1.097 -20.927 -0.042 -4.216 -0.414 H5 AJU 30 AJU H6 H6 H 0 1 N N N -43.064 0.158 -22.180 -0.128 -3.296 1.107 H6 AJU 31 AJU H7 H7 H 0 1 N N N -44.818 0.923 -21.584 -2.445 -4.561 -0.219 H7 AJU 32 AJU H8 H8 H 0 1 N N N -45.696 -0.379 -20.711 -2.579 -3.519 1.218 H8 AJU 33 AJU H9 H9 H 0 1 N N N -44.717 2.269 -19.540 -3.808 -2.813 -1.479 H9 AJU 34 AJU H10 H10 H 0 1 N N N -46.418 1.815 -19.899 -4.693 -3.678 -0.199 H10 AJU 35 AJU H11 H11 H 0 1 N N N -45.272 2.768 -17.581 -5.435 -1.071 -1.253 H11 AJU 36 AJU H12 H12 H 0 1 N N N -46.932 2.105 -17.401 -6.235 -1.732 0.192 H12 AJU 37 AJU H13 H13 H 0 1 N N N -45.784 2.213 -15.217 -6.468 0.714 0.166 H13 AJU 38 AJU H14 H14 H 0 1 N N N -46.103 0.509 -15.690 -5.405 0.228 1.508 H14 AJU 39 AJU H15 H15 H 0 1 N N N -44.108 1.650 -13.805 -5.358 2.901 0.331 H15 AJU 40 AJU H16 H16 H 0 1 N N N -44.368 -0.094 -14.146 -4.159 2.334 1.517 H16 AJU 41 AJU H17 H17 H 0 1 N N N -42.104 0.329 -13.217 -3.348 3.016 -1.325 H17 AJU 42 AJU H18 H18 H 0 1 N N N -41.757 1.444 -14.583 -3.476 4.280 -0.078 H18 AJU 43 AJU H19 H19 H 0 1 N N N -40.272 -1.081 -13.932 -0.986 2.983 -1.525 H19 AJU 44 AJU H20 H20 H 0 1 N N N -39.972 0.135 -15.220 -0.972 4.447 -0.514 H20 AJU 45 AJU H21 H21 H 0 1 N N N -40.641 -2.827 -15.674 1.215 3.448 -0.320 H21 AJU 46 AJU H22 H22 H 0 1 N N N -39.012 -2.086 -15.826 0.360 3.110 1.204 H22 AJU 47 AJU H23 H23 H 0 1 N N N -38.896 -3.721 -16.881 2.720 2.941 -0.415 H23 AJU 48 AJU H24 H24 H 0 1 N N N -38.255 -5.291 -18.689 5.023 2.091 -0.332 H24 AJU 49 # # 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 AJU OAX CAW DOUB N N 1 AJU CAW OAY SING N N 2 AJU CAW CAV SING N N 3 AJU CAN CAO SING N N 4 AJU CAN OAM SING N N 5 AJU CAO OAP SING N N 6 AJU CAL OAM SING N N 7 AJU CAL CAK SING N N 8 AJU CAU CAV DOUB Y N 9 AJU CAU CAQ SING Y N 10 AJU CAV CAT SING Y N 11 AJU OAP CAQ SING N N 12 AJU CAK OAJ SING N N 13 AJU CAQ CAR DOUB Y N 14 AJU CAT CAS DOUB Y N 15 AJU OAJ CAI SING N N 16 AJU CAR CAS SING Y N 17 AJU CAR OAF SING N N 18 AJU CAI CAH SING N N 19 AJU OAF CAE SING N N 20 AJU CAH OAG SING N N 21 AJU CAE CAD SING N N 22 AJU OAG CAA SING N N 23 AJU OAC CAD SING N N 24 AJU OAC CAB SING N N 25 AJU CAA CAB SING N N 26 AJU OAY H1 SING N N 27 AJU CAU H2 SING N N 28 AJU CAO H3 SING N N 29 AJU CAO H4 SING N N 30 AJU CAN H5 SING N N 31 AJU CAN H6 SING N N 32 AJU CAL H7 SING N N 33 AJU CAL H8 SING N N 34 AJU CAK H9 SING N N 35 AJU CAK H10 SING N N 36 AJU CAI H11 SING N N 37 AJU CAI H12 SING N N 38 AJU CAH H13 SING N N 39 AJU CAH H14 SING N N 40 AJU CAA H15 SING N N 41 AJU CAA H16 SING N N 42 AJU CAB H17 SING N N 43 AJU CAB H18 SING N N 44 AJU CAD H19 SING N N 45 AJU CAD H20 SING N N 46 AJU CAE H21 SING N N 47 AJU CAE H22 SING N N 48 AJU CAS H23 SING N N 49 AJU CAT H24 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 AJU SMILES ACDLabs 12.01 "O=C(O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2" AJU InChI InChI 1.03 "InChI=1S/C17H24O8/c18-17(19)14-1-2-15-16(13-14)25-12-10-23-8-6-21-4-3-20-5-7-22-9-11-24-15/h1-2,13H,3-12H2,(H,18,19)" AJU InChIKey InChI 1.03 GFQYJVLOPVAPGJ-UHFFFAOYSA-N AJU SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc2OCCOCCOCCOCCOCCOc2c1" AJU SMILES CACTVS 3.385 "OC(=O)c1ccc2OCCOCCOCCOCCOCCOc2c1" AJU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1C(=O)O)OCCOCCOCCOCCOCCO2" AJU SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1C(=O)O)OCCOCCOCCOCCOCCO2" # # 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 AJU "SYSTEMATIC NAME" ACDLabs 12.01 "2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-carboxylic acid" AJU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylic 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 AJU "Create component" 2018-11-07 PDBJ AJU "Initial release" 2019-03-13 RCSB AJU "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AJU _pdbx_chem_comp_synonyms.name "4'-Carboxybenzo-18-crown 6-Ether" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##