data_224 # _chem_comp.id 224 _chem_comp.name "1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHYL)-1H-IMIDAZOLE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-[2-(4-CHLOROPHENYL)ETHYL]-2-[(1H-IMIDAZOL-1-YL)METHYL]-1,3-DIOXOLANE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-09-07 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 292.761 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 224 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 224 C1 C1 C 0 1 Y N N 28.682 -26.850 30.568 -1.953 0.676 -4.444 C1 224 1 224 N1 N1 N 0 1 Y N N 28.496 -26.160 29.366 -1.314 -0.515 -4.313 N1 224 2 224 C2 C2 C 0 1 Y N N 29.381 -27.975 30.381 -3.269 0.336 -4.650 C2 224 3 224 N2 N2 N 0 1 Y N N 29.667 -28.033 29.021 -3.436 -1.026 -4.647 N2 224 4 224 C3 C3 C 0 1 Y N N 29.120 -26.913 28.381 -2.231 -1.510 -4.441 C3 224 5 224 C4 C4 C 0 1 N N N 27.812 -24.930 29.188 0.112 -0.696 -4.078 C4 224 6 224 C5 C5 C 0 1 N N N 28.696 -23.681 29.461 0.446 -0.737 -2.592 C5 224 7 224 O1 O1 O 0 1 N N N 29.239 -23.773 30.804 -0.242 -1.840 -1.980 O1 224 8 224 O2 O2 O 0 1 N N N 29.847 -23.684 28.578 0.015 0.495 -1.991 O2 224 9 224 C6 C6 C 0 1 N N N 31.005 -23.781 29.377 -0.710 0.096 -0.829 C6 224 10 224 C7 C7 C 0 1 N N N 30.652 -23.834 30.683 -1.288 -1.236 -1.220 C7 224 11 224 C8 C8 C 0 1 N N N 27.845 -22.406 29.254 1.943 -0.911 -2.366 C8 224 12 224 C9 C9 C 0 1 N N N 28.629 -21.139 29.533 2.737 0.239 -2.987 C9 224 13 224 C10 C10 C 0 1 Y N N 29.625 -20.428 30.375 4.216 0.081 -2.742 C10 224 14 224 C11 C11 C 0 1 Y N N 30.909 -20.097 29.859 4.781 0.636 -1.603 C11 224 15 224 C12 C12 C 0 1 Y N N 29.301 -20.081 31.717 4.988 -0.616 -3.659 C12 224 16 224 C13 C13 C 0 1 Y N N 30.236 -19.411 32.541 6.356 -0.762 -3.432 C13 224 17 224 C14 C14 C 0 1 Y N N 31.852 -19.426 30.675 6.149 0.489 -1.376 C14 224 18 224 C15 C15 C 0 1 Y N N 31.509 -19.085 32.018 6.937 -0.210 -2.290 C15 224 19 224 CL CL CL 0 0 N N N 32.633 -18.279 32.999 8.625 -0.390 -2.011 CL 224 20 224 H1 H1 H 0 1 N N N 28.309 -26.517 31.525 -1.444 1.628 -4.381 H1 224 21 224 H2 H2 H 0 1 N N N 29.666 -28.694 31.135 -4.106 1.003 -4.800 H2 224 22 224 H3 H3 H 0 1 N N N 29.173 -26.681 27.328 -1.973 -2.559 -4.376 H3 224 23 224 H41 1H4 H 0 1 N N N 27.463 -24.881 28.146 0.422 -1.626 -4.565 H41 224 24 224 H42 2H4 H 0 1 N N N 26.987 -24.909 29.915 0.645 0.125 -4.567 H42 224 25 224 H61 1H6 H 0 1 N N N 31.558 -24.693 29.110 -1.468 0.840 -0.570 H61 224 26 224 H62 2H6 H 0 1 N N N 31.642 -22.901 29.206 0.001 -0.001 -0.001 H62 224 27 224 H71 1H7 H 0 1 N N N 31.015 -24.776 31.120 -1.557 -1.861 -0.365 H71 224 28 224 H72 2H7 H 0 1 N N N 31.099 -22.980 31.214 -2.160 -1.121 -1.872 H72 224 29 224 H81 1H8 H 0 1 N N N 27.501 -22.381 28.210 2.259 -1.867 -2.798 H81 224 30 224 H82 2H8 H 0 1 N N N 27.002 -22.444 29.960 2.135 -0.968 -1.289 H82 224 31 224 H91 1H9 H 0 1 N N N 29.163 -21.073 28.574 2.392 1.196 -2.573 H91 224 32 224 H92 2H9 H 0 1 N N N 27.810 -20.757 30.160 2.542 0.286 -4.066 H92 224 33 224 H11 H11 H 0 1 N N N 31.165 -20.358 28.843 4.175 1.182 -0.885 H11 224 34 224 H12 H12 H 0 1 N N N 28.328 -20.333 32.112 4.544 -1.050 -4.551 H12 224 35 224 H13 H13 H 0 1 N N N 29.980 -19.151 33.558 6.958 -1.309 -4.154 H13 224 36 224 H14 H14 H 0 1 N N N 32.826 -19.173 30.283 6.588 0.925 -0.482 H14 224 37 # # 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 224 C1 N1 SING Y N 1 224 C1 C2 DOUB Y N 2 224 C1 H1 SING N N 3 224 N1 C3 SING Y N 4 224 N1 C4 SING N N 5 224 C2 N2 SING Y N 6 224 C2 H2 SING N N 7 224 N2 C3 DOUB Y N 8 224 C3 H3 SING N N 9 224 C4 C5 SING N N 10 224 C4 H41 SING N N 11 224 C4 H42 SING N N 12 224 C5 O2 SING N N 13 224 C5 C8 SING N N 14 224 C5 O1 SING N N 15 224 O1 C7 SING N N 16 224 O2 C6 SING N N 17 224 C6 C7 SING N N 18 224 C6 H61 SING N N 19 224 C6 H62 SING N N 20 224 C7 H71 SING N N 21 224 C7 H72 SING N N 22 224 C8 C9 SING N N 23 224 C8 H81 SING N N 24 224 C8 H82 SING N N 25 224 C9 C10 SING N N 26 224 C9 H91 SING N N 27 224 C9 H92 SING N N 28 224 C10 C11 DOUB Y N 29 224 C10 C12 SING Y N 30 224 C11 C14 SING Y N 31 224 C11 H11 SING N N 32 224 C12 C13 DOUB Y N 33 224 C12 H12 SING N N 34 224 C13 C15 SING Y N 35 224 C13 H13 SING N N 36 224 C14 C15 DOUB Y N 37 224 C14 H14 SING N N 38 224 C15 CL SING N N 39 # # 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 224 SMILES ACDLabs 10.04 "Clc1ccc(cc1)CCC2(OCCO2)Cn3ccnc3" 224 SMILES_CANONICAL CACTVS 3.341 "Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1" 224 SMILES CACTVS 3.341 "Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1" 224 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CCC2(OCCO2)Cn3ccnc3)Cl" 224 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CCC2(OCCO2)Cn3ccnc3)Cl" 224 InChI InChI 1.03 "InChI=1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2" 224 InChIKey InChI 1.03 NPIOYRIZNLPLDH-UHFFFAOYSA-N # # 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 224 "SYSTEMATIC NAME" ACDLabs 10.04 "1-({2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl}methyl)-1H-imidazole" 224 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 224 "Create component" 2006-09-07 PDBJ 224 "Modify descriptor" 2011-06-04 RCSB 224 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 224 _pdbx_chem_comp_synonyms.name "2-[2-(4-CHLOROPHENYL)ETHYL]-2-[(1H-IMIDAZOL-1-YL)METHYL]-1,3-DIOXOLANE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##