data_SC4
# 
_chem_comp.id                                    SC4 
_chem_comp.name                                  1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHYL]-4-[2,6-DICHLORO-PHENYL-OXYMETHYL]-BENZENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H17 Cl3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-12-05 
_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                        423.717 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SC4 
_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        1EAH 
_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 
SC4 C1   C1   C  0 1 Y N N 23.675 85.853 94.049  0.004  1.859  6.186  C1   SC4 1  
SC4 C2   C2   C  0 1 Y N N 22.441 86.407 94.318  0.003  1.452  4.866  C2   SC4 2  
SC4 C3   C3   C  0 1 Y N N 21.884 86.344 95.625  -0.000 0.100  4.557  C3   SC4 3  
SC4 C4   C4   C  0 1 Y N N 22.604 85.703 96.680  -0.002 -0.843 5.574  C4   SC4 4  
SC4 CL1  CL1  CL 0 0 N N N 21.957 85.624 98.327  -0.006 -2.536 5.188  CL1  SC4 5  
SC4 CL2  CL2  CL 0 0 N N N 11.345 86.276 95.460  -2.705 0.283  -5.069 CL2  SC4 6  
SC4 CL3  CL3  CL 0 0 N N N 14.598 85.573 99.962  2.706  0.276  -5.071 CL3  SC4 7  
SC4 C5   C5   C  0 1 Y N N 23.860 85.139 96.391  0.004  -0.436 6.895  C5   SC4 8  
SC4 C6   C6   C  0 1 Y N N 24.406 85.214 95.057  0.001  0.916  7.203  C6   SC4 9  
SC4 O1   O1   O  0 1 N N N 20.645 86.917 95.831  -0.001 -0.300 3.257  O1   SC4 10 
SC4 C7   C7   C  0 1 N N N 19.817 87.147 94.674  0.002  0.885  2.460  C7   SC4 11 
SC4 C10  C10  C  0 1 Y N N 16.112 87.925 94.792  1.197  -0.010 -1.007 C10  SC4 12 
SC4 C11  C11  C  0 1 Y N N 15.750 87.293 95.981  -0.000 -0.180 -1.676 C11  SC4 13 
SC4 C12  C12  C  0 1 Y N N 16.703 86.620 96.731  -1.197 -0.005 -1.006 C12  SC4 14 
SC4 C13  C13  C  0 1 Y N N 18.014 86.574 96.305  -1.196 0.339  0.331  C13  SC4 15 
SC4 C8   C8   C  0 1 Y N N 18.386 87.206 95.115  0.001  0.509  1.001  C8   SC4 16 
SC4 C9   C9   C  0 1 Y N N 17.435 87.880 94.359  1.198  0.338  0.330  C9   SC4 17 
SC4 O3   O3   O  0 1 N N N 25.648 84.617 94.870  0.002  1.317  8.503  O3   SC4 18 
SC4 C21  C21  C  0 1 N N N 26.498 84.884 93.735  -0.000 0.132  9.301  C21  SC4 19 
SC4 C14  C14  C  0 1 N N N 14.340 87.337 96.455  -0.001 -0.557 -3.135 C14  SC4 20 
SC4 O2   O2   O  0 1 N N N 14.005 86.057 96.995  0.001  0.627  -3.933 O2   SC4 21 
SC4 C16  C16  C  0 1 Y N N 11.560 86.075 97.192  -1.201 0.024  -5.896 C16  SC4 22 
SC4 C17  C17  C  0 1 Y N N 10.421 85.992 98.013  -1.199 -0.383 -7.217 C17  SC4 23 
SC4 C18  C18  C  0 1 Y N N 10.560 85.797 99.418  -0.001 -0.589 -7.877 C18  SC4 24 
SC4 C19  C19  C  0 1 Y N N 11.855 85.683 100.010 1.197  -0.389 -7.217 C19  SC4 25 
SC4 C20  C20  C  0 1 Y N N 13.016 85.762 99.208  1.201  0.024  -5.898 C20  SC4 26 
SC4 C15  C15  C  0 1 Y N N 12.881 85.967 97.786  0.000  0.226  -5.232 C15  SC4 27 
SC4 H1   H1   H  0 1 N N N 24.078 85.921 93.024  0.007  2.912  6.426  H1   SC4 28 
SC4 H2   H2   H  0 1 N N N 21.901 86.898 93.491  0.005  2.186  4.075  H2   SC4 29 
SC4 H5   H5   H  0 1 N N N 24.413 84.641 97.205  0.003  -1.170 7.687  H5   SC4 30 
SC4 H71  1H7  H  0 1 N N N 20.125 88.052 94.101  -0.886 1.476  2.683  H71  SC4 31 
SC4 H72  2H7  H  0 1 N N N 19.985 86.392 93.870  0.893  1.471  2.683  H72  SC4 32 
SC4 H10  H10  H  0 1 N N N 15.353 88.459 94.195  2.132  -0.146 -1.530 H10  SC4 33 
SC4 H12  H12  H  0 1 N N N 16.416 86.118 97.671  -2.132 -0.138 -1.529 H12  SC4 34 
SC4 H13  H13  H  0 1 N N N 18.760 86.035 96.912  -2.131 0.476  0.854  H13  SC4 35 
SC4 H9   H9   H  0 1 N N N 17.729 88.377 93.419  2.133  0.472  0.853  H9   SC4 36 
SC4 H211 1H21 H  0 0 N N N 27.493 84.405 93.585  -0.000 0.404  10.356 H211 SC4 37 
SC4 H212 2H21 H  0 0 N N N 25.895 84.686 92.817  -0.892 -0.454 9.077  H212 SC4 38 
SC4 H213 3H21 H  0 0 N N N 26.652 85.987 93.690  0.887  -0.458 9.078  H213 SC4 39 
SC4 H141 1H14 H  0 0 N N N 14.156 88.167 97.175  0.887  -1.147 -3.358 H141 SC4 40 
SC4 H142 2H14 H  0 0 N N N 13.630 87.665 95.659  -0.892 -1.144 -3.358 H142 SC4 41 
SC4 H17  H17  H  0 1 N N N 9.421  86.079 97.556  -2.133 -0.541 -7.735 H17  SC4 42 
SC4 H18  H18  H  0 1 N N N 9.659  85.733 100.051 -0.002 -0.907 -8.909 H18  SC4 43 
SC4 H19  H19  H  0 1 N N N 11.959 85.532 101.097 2.131  -0.551 -7.735 H19  SC4 44 
# 
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 
SC4 C1  C2   DOUB Y N 1  
SC4 C1  C6   SING Y N 2  
SC4 C1  H1   SING N N 3  
SC4 C2  C3   SING Y N 4  
SC4 C2  H2   SING N N 5  
SC4 C3  C4   DOUB Y N 6  
SC4 C3  O1   SING N N 7  
SC4 C4  CL1  SING N N 8  
SC4 C4  C5   SING Y N 9  
SC4 CL2 C16  SING N N 10 
SC4 CL3 C20  SING N N 11 
SC4 C5  C6   DOUB Y N 12 
SC4 C5  H5   SING N N 13 
SC4 C6  O3   SING N N 14 
SC4 O1  C7   SING N N 15 
SC4 C7  C8   SING N N 16 
SC4 C7  H71  SING N N 17 
SC4 C7  H72  SING N N 18 
SC4 C10 C11  DOUB Y N 19 
SC4 C10 C9   SING Y N 20 
SC4 C10 H10  SING N N 21 
SC4 C11 C12  SING Y N 22 
SC4 C11 C14  SING N N 23 
SC4 C12 C13  DOUB Y N 24 
SC4 C12 H12  SING N N 25 
SC4 C13 C8   SING Y N 26 
SC4 C13 H13  SING N N 27 
SC4 C8  C9   DOUB Y N 28 
SC4 C9  H9   SING N N 29 
SC4 O3  C21  SING N N 30 
SC4 C21 H211 SING N N 31 
SC4 C21 H212 SING N N 32 
SC4 C21 H213 SING N N 33 
SC4 C14 O2   SING N N 34 
SC4 C14 H141 SING N N 35 
SC4 C14 H142 SING N N 36 
SC4 O2  C15  SING N N 37 
SC4 C16 C17  DOUB Y N 38 
SC4 C16 C15  SING Y N 39 
SC4 C17 C18  SING Y N 40 
SC4 C17 H17  SING N N 41 
SC4 C18 C19  DOUB Y N 42 
SC4 C18 H18  SING N N 43 
SC4 C19 C20  SING Y N 44 
SC4 C19 H19  SING N N 45 
SC4 C20 C15  DOUB Y N 46 
# 
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 
SC4 SMILES           ACDLabs              10.04 Clc3cccc(Cl)c3OCc1ccc(cc1)COc2ccc(OC)cc2Cl                                                                               
SC4 InChI            InChI                1.02b InChI=1/C21H17Cl3O3/c1-25-16-9-10-20(19(24)11-16)26-12-14-5-7-15(8-6-14)13-27-21-17(22)3-2-4-18(21)23/h2-11H,12-13H2,1H3 
SC4 InChIKey         InChI                1.02b XXMDDBVNWRWNCW-UHFFFAOYAS                                                                                                
SC4 SMILES_CANONICAL CACTVS               3.341 COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1                                                                             
SC4 SMILES           CACTVS               3.341 COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1                                                                             
SC4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(c(c1)Cl)OCc2ccc(cc2)COc3c(cccc3Cl)Cl                                                                             
SC4 SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(c(c1)Cl)OCc2ccc(cc2)COc3c(cccc3Cl)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 
SC4 "SYSTEMATIC NAME" ACDLabs              10.04 1,3-dichloro-2-({4-[(2-chloro-4-methoxyphenoxy)methyl]benzyl}oxy)benzene      
SC4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-chloro-1-[[4-[(2,6-dichlorophenoxy)methyl]phenyl]methoxy]-4-methoxy-benzene 
# 
