data_D57 # _chem_comp.id D57 _chem_comp.name "dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-18 _chem_comp.pdbx_modified_date 2018-04-13 _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 410.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D57 _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 6BAW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 D57 CAA C1 C 0 1 N N N -8.003 59.013 3.398 2.208 4.197 0.905 CAA D57 1 D57 CAC C2 C 0 1 N N N -7.043 56.989 2.959 2.842 2.032 0.122 CAC D57 2 D57 CAE C3 C 0 1 Y N N -6.357 55.851 3.379 2.882 0.564 0.226 CAE D57 3 D57 CAF C4 C 0 1 Y N N -6.943 55.072 4.370 3.957 -0.067 0.878 CAF D57 4 D57 CAH C5 C 0 1 Y N N -6.334 53.921 4.848 3.994 -1.448 0.978 CAH D57 5 D57 CAI C6 C 0 1 Y N N -5.107 53.561 4.312 2.975 -2.213 0.437 CAI D57 6 D57 CAK C7 C 0 1 Y N N -4.495 54.319 3.321 1.896 -1.590 -0.218 CAK D57 7 D57 CAL C8 C 0 1 N N N -3.263 53.897 2.827 0.813 -2.405 -0.793 CAL D57 8 D57 CAO C9 C 0 1 N N N -2.035 52.782 1.245 -0.207 -3.634 -2.568 CAO D57 9 D57 CAP C10 C 0 1 Y N N -5.122 55.472 2.840 1.852 -0.202 -0.315 CAP D57 10 D57 CAQ C11 C 0 1 N N N -4.496 56.246 1.856 0.698 0.470 -1.015 CAQ D57 11 D57 CAR C12 C 0 1 N N N -4.962 55.880 0.443 -0.349 0.891 0.018 CAR D57 12 D57 CAS C13 C 0 1 Y N N -3.947 56.413 -0.576 -1.440 1.676 -0.664 CAS D57 13 D57 CAU C14 C 0 1 Y N N -2.331 56.466 -1.968 -2.554 3.314 -1.521 CAU D57 14 D57 CAV C15 C 0 1 Y N N -2.848 57.691 -1.881 -3.306 2.207 -1.677 CAV D57 15 D57 CAX C16 C 0 1 N N N -4.705 58.836 -0.626 -3.022 -0.233 -1.075 CAX D57 16 D57 CAY C17 C 0 1 Y N N -4.116 59.671 0.332 -3.717 -0.492 0.237 CAY D57 17 D57 CAZ C18 C 0 1 Y N N -4.928 60.279 1.283 -3.010 -1.021 1.301 CAZ D57 18 D57 CBA C19 C 0 1 Y N N -4.380 61.122 2.245 -3.647 -1.259 2.504 CBA D57 19 D57 CBB C20 C 0 1 Y N N -3.012 61.366 2.257 -4.991 -0.967 2.644 CBB D57 20 D57 CBC C21 C 0 1 Y N N -2.196 60.766 1.306 -5.698 -0.438 1.580 CBC D57 21 D57 CBD C22 C 0 1 Y N N -2.748 59.925 0.345 -5.059 -0.196 0.378 CBD D57 22 D57 NAT N1 N 0 1 Y N N -3.016 55.665 -1.155 -1.418 2.960 -0.901 NAT D57 23 D57 NAW N2 N 0 1 Y N N -3.853 57.670 -1.005 -2.599 1.168 -1.135 NAW D57 24 D57 OAB O1 O 0 1 N N N -7.260 57.913 3.933 2.318 2.766 1.123 OAB D57 25 D57 OAD O2 O 0 1 N N N -7.466 57.099 1.808 3.283 2.583 -0.868 OAD D57 26 D57 OAG O3 O 0 1 N N N -8.146 55.497 4.839 4.957 0.677 1.409 OAG D57 27 D57 OAJ O4 O 0 1 N N N -4.440 52.449 4.723 3.017 -3.564 0.537 OAJ D57 28 D57 OAM O5 O 0 1 N N N -2.253 53.944 3.529 -0.157 -2.690 -0.118 OAM D57 29 D57 OAN O6 O 0 1 N N N -3.285 53.401 1.558 0.898 -2.836 -2.067 OAN D57 30 D57 H1 H1 H 0 1 N N N -8.176 59.758 4.188 1.641 4.383 -0.007 H1 D57 31 D57 H2 H2 H 0 1 N N N -7.434 59.475 2.577 1.696 4.655 1.751 H2 D57 32 D57 H3 H3 H 0 1 N N N -8.969 58.652 3.016 3.205 4.627 0.807 H3 D57 33 D57 H4 H4 H 0 1 N N N -6.802 53.323 5.616 4.821 -1.929 1.479 H4 D57 34 D57 H5 H5 H 0 1 N N N -2.068 52.387 0.219 -1.128 -3.054 -2.515 H5 D57 35 D57 H6 H6 H 0 1 N N N -1.228 53.525 1.326 -0.013 -3.914 -3.603 H6 D57 36 D57 H7 H7 H 0 1 N N N -1.847 51.958 1.949 -0.309 -4.534 -1.961 H7 D57 37 D57 H8 H8 H 0 1 N N N -3.409 56.090 1.921 1.058 1.351 -1.546 H8 D57 38 D57 H9 H9 H 0 1 N N N -4.726 57.306 2.041 0.249 -0.225 -1.725 H9 D57 39 D57 H10 H10 H 0 1 N N N -5.947 56.331 0.252 -0.778 0.004 0.484 H10 D57 40 D57 H11 H11 H 0 1 N N N -5.036 54.786 0.352 0.122 1.510 0.781 H11 D57 41 D57 H12 H12 H 0 1 N N N -1.499 56.173 -2.591 -2.818 4.311 -1.841 H12 D57 42 D57 H13 H13 H 0 1 N N N -2.509 58.558 -2.429 -4.280 2.151 -2.140 H13 D57 43 D57 H14 H14 H 0 1 N N N -4.904 59.430 -1.530 -2.148 -0.880 -1.158 H14 D57 44 D57 H15 H15 H 0 1 N N N -5.654 58.456 -0.220 -3.707 -0.442 -1.897 H15 D57 45 D57 H16 H16 H 0 1 N N N -5.992 60.096 1.275 -1.960 -1.250 1.191 H16 D57 46 D57 H17 H17 H 0 1 N N N -5.018 61.587 2.982 -3.095 -1.673 3.335 H17 D57 47 D57 H18 H18 H 0 1 N N N -2.585 62.020 3.003 -5.489 -1.153 3.584 H18 D57 48 D57 H19 H19 H 0 1 N N N -1.132 60.953 1.313 -6.748 -0.210 1.689 H19 D57 49 D57 H20 H20 H 0 1 N N N -2.110 59.466 -0.396 -5.610 0.222 -0.451 H20 D57 50 D57 H21 H21 H 0 1 N N N -8.455 54.897 5.508 4.808 0.936 2.329 H21 D57 51 D57 H22 H22 H 0 1 N N N -3.521 52.527 4.493 2.590 -3.913 1.331 H22 D57 52 # 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 D57 CAU CAV DOUB Y N 1 D57 CAU NAT SING Y N 2 D57 CAV NAW SING Y N 3 D57 NAT CAS DOUB Y N 4 D57 NAW CAX SING N N 5 D57 NAW CAS SING Y N 6 D57 CAX CAY SING N N 7 D57 CAS CAR SING N N 8 D57 CAY CBD DOUB Y N 9 D57 CAY CAZ SING Y N 10 D57 CBD CBC SING Y N 11 D57 CAR CAQ SING N N 12 D57 CAO OAN SING N N 13 D57 CAZ CBA DOUB Y N 14 D57 CBC CBB DOUB Y N 15 D57 OAN CAL SING N N 16 D57 OAD CAC DOUB N N 17 D57 CAQ CAP SING N N 18 D57 CBA CBB SING Y N 19 D57 CAL CAK SING N N 20 D57 CAL OAM DOUB N N 21 D57 CAP CAK DOUB Y N 22 D57 CAP CAE SING Y N 23 D57 CAC CAE SING N N 24 D57 CAC OAB SING N N 25 D57 CAK CAI SING Y N 26 D57 CAE CAF DOUB Y N 27 D57 CAA OAB SING N N 28 D57 CAI OAJ SING N N 29 D57 CAI CAH DOUB Y N 30 D57 CAF OAG SING N N 31 D57 CAF CAH SING Y N 32 D57 CAA H1 SING N N 33 D57 CAA H2 SING N N 34 D57 CAA H3 SING N N 35 D57 CAH H4 SING N N 36 D57 CAO H5 SING N N 37 D57 CAO H6 SING N N 38 D57 CAO H7 SING N N 39 D57 CAQ H8 SING N N 40 D57 CAQ H9 SING N N 41 D57 CAR H10 SING N N 42 D57 CAR H11 SING N N 43 D57 CAU H12 SING N N 44 D57 CAV H13 SING N N 45 D57 CAX H14 SING N N 46 D57 CAX H15 SING N N 47 D57 CAZ H16 SING N N 48 D57 CBA H17 SING N N 49 D57 CBB H18 SING N N 50 D57 CBC H19 SING N N 51 D57 CBD H20 SING N N 52 D57 OAG H21 SING N N 53 D57 OAJ H22 SING N N 54 # 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 D57 SMILES ACDLabs 12.01 "COC(c1c(O)cc(O)c(C(=O)OC)c1CCc2nccn2Cc3ccccc3)=O" D57 InChI InChI 1.03 "InChI=1S/C22H22N2O6/c1-29-21(27)19-15(20(22(28)30-2)17(26)12-16(19)25)8-9-18-23-10-11-24(18)13-14-6-4-3-5-7-14/h3-7,10-12,25-26H,8-9,13H2,1-2H3" D57 InChIKey InChI 1.03 RQHNBYGWOOLLIS-UHFFFAOYSA-N D57 SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc2nccn2Cc3ccccc3" D57 SMILES CACTVS 3.385 "COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc2nccn2Cc3ccccc3" D57 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccccc3)C(=O)OC)O)O" D57 SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccccc3)C(=O)OC)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 D57 "SYSTEMATIC NAME" ACDLabs 12.01 "dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate" D57 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "dimethyl 4,6-bis(oxidanyl)-2-[2-[1-(phenylmethyl)imidazol-2-yl]ethyl]benzene-1,3-dicarboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D57 "Create component" 2017-10-18 RCSB D57 "Initial release" 2018-04-18 RCSB #