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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b NPIOYRIZNLPLDH-UHFFFAOYAT                                                                                 
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                                                                           
# 
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     
# 
