data_EQD # _chem_comp.id EQD _chem_comp.name "5-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dichlorobenzene-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 Cl2 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-26 _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 363.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EQD _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 6C91 _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 EQD CAB C1 C 0 1 Y N N 18.617 -9.332 19.389 2.063 -1.169 -0.731 CAB EQD 1 EQD CAC C2 C 0 1 Y N N 19.806 -8.953 20.020 2.004 0.169 -0.389 CAC EQD 2 EQD CAD C3 C 0 1 N N N 20.360 -9.807 21.011 0.830 1.007 -0.828 CAD EQD 3 EQD CAE C4 C 0 1 N N N 20.059 -9.394 22.438 -0.266 0.948 0.238 CAE EQD 4 EQD CAF C5 C 0 1 Y N N 21.060 -10.038 23.430 -1.439 1.786 -0.201 CAF EQD 5 EQD CAH C6 C 0 1 Y N N 22.644 -10.203 24.857 -2.730 3.480 -0.545 CAH EQD 6 EQD CAI C7 C 0 1 Y N N 22.136 -11.434 24.673 -3.356 2.404 -1.058 CAI EQD 7 EQD CAK C8 C 0 1 N N N 20.355 -12.504 23.339 -2.800 -0.058 -1.232 CAK EQD 8 EQD CAL C9 C 0 1 Y N N 20.925 -13.309 22.355 -3.453 -0.788 -0.087 CAL EQD 9 EQD CAM C10 C 0 1 Y N N 22.291 -13.511 22.261 -4.819 -0.694 0.103 CAM EQD 10 EQD CAN C11 C 0 1 Y N N 22.792 -14.340 21.258 -5.418 -1.362 1.154 CAN EQD 11 EQD CAO C12 C 0 1 Y N N 21.954 -14.979 20.348 -4.652 -2.125 2.015 CAO EQD 12 EQD CAP C13 C 0 1 Y N N 20.586 -14.778 20.446 -3.286 -2.219 1.825 CAP EQD 13 EQD CAQ C14 C 0 1 Y N N 20.086 -13.953 21.448 -2.687 -1.555 0.771 CAQ EQD 14 EQD CAR C15 C 0 1 Y N N 20.433 -7.765 19.603 3.019 0.740 0.357 CAR EQD 15 EQD CAT C16 C 0 1 Y N N 19.852 -7.003 18.606 4.101 -0.030 0.762 CAT EQD 16 EQD CAV C17 C 0 1 Y N N 18.670 -7.364 18.001 4.162 -1.372 0.419 CAV EQD 17 EQD CAW C18 C 0 1 Y N N 18.069 -8.539 18.397 3.141 -1.944 -0.323 CAW EQD 18 EQD NAG N1 N 0 1 Y N N 21.979 -9.326 24.098 -1.560 3.074 -0.030 NAG EQD 19 EQD NAJ N2 N 0 1 Y N N 21.158 -11.342 23.769 -2.536 1.329 -0.841 NAJ EQD 20 EQD OAU O1 O 0 1 N N N 20.499 -5.864 18.269 5.099 0.531 1.494 OAU EQD 21 EQD OAX O2 O 0 1 N N N 16.908 -8.968 17.844 3.199 -3.259 -0.660 OAX EQD 22 EQD CLB CL1 CL 0 0 N N N 17.805 -10.783 19.840 0.786 -1.883 -1.666 CLB EQD 23 EQD CLR CL2 CL 0 0 N N N 21.931 -7.174 20.304 2.941 2.420 0.785 CLR EQD 24 EQD H1 H1 H 0 1 N N N 19.959 -10.819 20.855 1.151 2.040 -0.962 H1 EQD 25 EQD H2 H2 H 0 1 N N N 21.452 -9.821 20.881 0.441 0.621 -1.770 H2 EQD 26 EQD H3 H3 H 0 1 N N N 20.129 -8.299 22.517 -0.587 -0.085 0.373 H3 EQD 27 EQD H4 H4 H 0 1 N N N 19.040 -9.716 22.697 0.124 1.334 1.181 H4 EQD 28 EQD H5 H5 H 0 1 N N N 23.464 -9.960 25.517 -3.104 4.493 -0.549 H5 EQD 29 EQD H6 H6 H 0 1 N N N 22.461 -12.337 25.168 -4.319 2.390 -1.545 H6 EQD 30 EQD H7 H7 H 0 1 N N N 19.397 -12.127 22.952 -1.860 -0.549 -1.487 H7 EQD 31 EQD H8 H8 H 0 1 N N N 20.171 -13.132 24.223 -3.463 -0.072 -2.097 H8 EQD 32 EQD H9 H9 H 0 1 N N N 22.962 -13.031 22.958 -5.418 -0.098 -0.570 H9 EQD 33 EQD H10 H10 H 0 1 N N N 23.859 -14.491 21.185 -6.485 -1.289 1.303 H10 EQD 34 EQD H11 H11 H 0 1 N N N 22.362 -15.619 19.580 -5.119 -2.644 2.839 H11 EQD 35 EQD H12 H12 H 0 1 N N N 19.914 -15.258 19.750 -2.686 -2.815 2.498 H12 EQD 36 EQD H13 H13 H 0 1 N N N 19.019 -13.808 21.525 -1.620 -1.628 0.622 H13 EQD 37 EQD H14 H14 H 0 1 N N N 18.226 -6.744 17.237 5.001 -1.973 0.738 H14 EQD 38 EQD H15 H15 H 0 1 N N N 21.290 -5.783 18.788 4.960 0.485 2.450 H15 EQD 39 EQD H16 H16 H 0 1 N N N 16.652 -9.791 18.243 2.792 -3.850 -0.012 H16 EQD 40 # 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 EQD OAX CAW SING N N 1 EQD CAV CAW DOUB Y N 2 EQD CAV CAT SING Y N 3 EQD OAU CAT SING N N 4 EQD CAW CAB SING Y N 5 EQD CAT CAR DOUB Y N 6 EQD CAB CLB SING N N 7 EQD CAB CAC DOUB Y N 8 EQD CAR CAC SING Y N 9 EQD CAR CLR SING N N 10 EQD CAC CAD SING N N 11 EQD CAO CAP DOUB Y N 12 EQD CAO CAN SING Y N 13 EQD CAP CAQ SING Y N 14 EQD CAD CAE SING N N 15 EQD CAN CAM DOUB Y N 16 EQD CAQ CAL DOUB Y N 17 EQD CAM CAL SING Y N 18 EQD CAL CAK SING N N 19 EQD CAE CAF SING N N 20 EQD CAK NAJ SING N N 21 EQD CAF NAJ SING Y N 22 EQD CAF NAG DOUB Y N 23 EQD NAJ CAI SING Y N 24 EQD NAG CAH SING Y N 25 EQD CAI CAH DOUB Y N 26 EQD CAD H1 SING N N 27 EQD CAD H2 SING N N 28 EQD CAE H3 SING N N 29 EQD CAE H4 SING N N 30 EQD CAH H5 SING N N 31 EQD CAI H6 SING N N 32 EQD CAK H7 SING N N 33 EQD CAK H8 SING N N 34 EQD CAM H9 SING N N 35 EQD CAN H10 SING N N 36 EQD CAO H11 SING N N 37 EQD CAP H12 SING N N 38 EQD CAQ H13 SING N N 39 EQD CAV H14 SING N N 40 EQD OAU H15 SING N N 41 EQD OAX H16 SING N N 42 # 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 EQD SMILES ACDLabs 12.01 "c3(Cl)c(CCc1n(ccn1)Cc2ccccc2)c(Cl)c(cc3O)O" EQD InChI InChI 1.03 "InChI=1S/C18H16Cl2N2O2/c19-17-13(18(20)15(24)10-14(17)23)6-7-16-21-8-9-22(16)11-12-4-2-1-3-5-12/h1-5,8-10,23-24H,6-7,11H2" EQD InChIKey InChI 1.03 VJODJXMSNZNVSM-UHFFFAOYSA-N EQD SMILES_CANONICAL CACTVS 3.385 "Oc1cc(O)c(Cl)c(CCc2nccn2Cc3ccccc3)c1Cl" EQD SMILES CACTVS 3.385 "Oc1cc(O)c(Cl)c(CCc2nccn2Cc3ccccc3)c1Cl" EQD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Cn2ccnc2CCc3c(c(cc(c3Cl)O)O)Cl" EQD SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Cn2ccnc2CCc3c(c(cc(c3Cl)O)O)Cl" # 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 EQD "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dichlorobenzene-1,3-diol" EQD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4,6-bis(chloranyl)-5-[2-[1-(phenylmethyl)imidazol-2-yl]ethyl]benzene-1,3-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EQD "Create component" 2018-01-26 RCSB EQD "Initial release" 2018-04-18 RCSB #