data_S57
# 
_chem_comp.id                                    S57 
_chem_comp.name                                  1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEXYL]-IMIDAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 Cl N2 O2" 
_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                    2008-10-14 
_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                        308.803 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S57 
_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        1HRI 
_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 
S57 C1   C1   C  0 1 N N N 49.570 -4.131 122.980 1.477  0.002  7.440  C1   S57 1  
S57 O4   O4   O  0 1 N N N 48.657 -4.719 122.160 2.317  0.003  6.284  O4   S57 2  
S57 C4A  C4A  C  0 1 Y N N 47.315 -4.317 122.204 1.495  0.001  5.201  C4A  S57 3  
S57 C3A  C3A  C  0 1 Y N N 46.957 -3.140 122.883 0.119  -0.005 5.375  C3A  S57 4  
S57 C2A  C2A  C  0 1 Y N N 45.621 -2.720 122.896 -0.716 -0.000 4.274  C2A  S57 5  
S57 CL   CL   CL 0 0 N N N 45.173 -1.255 123.744 -2.438 -0.002 4.490  CL   S57 6  
S57 C1A  C1A  C  0 1 Y N N 44.684 -3.437 122.190 -0.177 -0.000 2.995  C1A  S57 7  
S57 C6A  C6A  C  0 1 Y N N 45.008 -4.582 121.493 1.198  0.000  2.822  C6A  S57 8  
S57 C5A  C5A  C  0 1 Y N N 46.340 -5.025 121.486 2.032  0.001  3.923  C5A  S57 9  
S57 O1   O1   O  0 1 N N N 43.483 -2.840 122.120 -0.999 -0.001 1.911  O1   S57 10 
S57 C6B  C6B  C  0 1 N N N 43.133 -1.757 122.880 -0.158 -0.000 0.755  C6B  S57 11 
S57 C5B  C5B  C  0 1 N N N 41.687 -1.281 122.716 -1.024 -0.001 -0.505 C5B  S57 12 
S57 C4B  C4B  C  0 1 N N N 41.352 -0.124 123.673 -0.124 -0.001 -1.742 C4B  S57 13 
S57 C3B  C3B  C  0 1 N N N 40.709 1.103  122.997 -0.991 -0.002 -3.003 C3B  S57 14 
S57 C2B  C2B  C  0 1 N N N 40.483 2.253  123.996 -0.090 -0.002 -4.240 C2B  S57 15 
S57 C1B  C1B  C  0 1 N N N 39.752 3.491  123.431 -0.957 -0.003 -5.502 C1B  S57 16 
S57 N1   N1   N  0 1 Y N N 39.020 4.183  124.459 -0.095 -0.003 -6.686 N1   S57 17 
S57 C2C  C2C  C  0 1 Y N N 38.312 5.304  124.312 0.370  1.084  -7.338 C2C  S57 18 
S57 N3   N3   N  0 1 Y N N 37.699 5.543  125.413 1.107  0.687  -8.340 N3   S57 19 
S57 C4C  C4C  C  0 1 Y N N 37.943 4.657  126.336 1.129  -0.653 -8.369 C4C  S57 20 
S57 C5C  C5C  C  0 1 Y N N 38.791 3.857  125.773 0.383  -1.104 -7.343 C5C  S57 21 
S57 H11  1H1  H  0 1 N N N 50.637 -4.450 122.945 2.094  0.004  8.338  H11  S57 22 
S57 H12  2H1  H  0 1 N N N 49.526 -3.028 122.822 0.846  0.892  7.432  H12  S57 23 
S57 H13  3H1  H  0 1 N N N 49.209 -4.220 124.031 0.848  -0.887 7.433  H13  S57 24 
S57 H3A  H3A  H  0 1 N N N 47.725 -2.545 123.406 -0.299 -0.005 6.370  H3A  S57 25 
S57 H6A  H6A  H  0 1 N N N 44.218 -5.131 120.952 1.617  0.001  1.826  H6A  S57 26 
S57 H5A  H5A  H  0 1 N N N 46.620 -5.927 120.917 3.104  0.003  3.788  H5A  S57 27 
S57 H6B1 1H6B H  0 0 N N N 43.350 -1.957 123.955 0.470  0.889  0.763  H6B1 S57 28 
S57 H6B2 2H6B H  0 0 N N N 43.837 -0.913 122.691 0.471  -0.890 0.764  H6B2 S57 29 
S57 H5B1 1H5B H  0 0 N N N 41.467 -1.007 121.657 -1.653 -0.892 -0.513 H5B1 S57 30 
S57 H5B2 2H5B H  0 0 N N N 40.967 -2.124 122.832 -1.654 0.887  -0.514 H5B2 S57 31 
S57 H4B1 1H4B H  0 0 N N N 40.709 -0.486 124.509 0.503  0.888  -1.734 H4B1 S57 32 
S57 H4B2 2H4B H  0 0 N N N 42.259 0.180  124.245 0.505  -0.891 -1.733 H4B2 S57 33 
S57 H3B1 1H3B H  0 0 N N N 41.305 1.440  122.117 -1.619 -0.893 -3.012 H3B1 S57 34 
S57 H3B2 2H3B H  0 0 N N N 39.763 0.828  122.472 -1.620 0.886  -3.012 H3B2 S57 35 
S57 H2B1 1H2B H  0 0 N N N 39.950 1.874  124.899 0.537  0.888  -4.232 H2B1 S57 36 
S57 H2B2 2H2B H  0 0 N N N 41.453 2.558  124.452 0.539  -0.891 -4.232 H2B2 S57 37 
S57 H1B1 1H1B H  0 0 N N N 40.455 4.174  122.900 -1.585 -0.893 -5.510 H1B1 S57 38 
S57 H1B2 2H1B H  0 0 N N N 39.094 3.220  122.572 -1.587 0.886  -5.510 H1B2 S57 39 
S57 H2C  H2C  H  0 1 N N N 38.243 5.939  123.413 0.172  2.111  -7.070 H2C  S57 40 
S57 H4C  H4C  H  0 1 N N N 37.528 4.597  127.356 1.654  -1.263 -9.089 H4C  S57 41 
S57 H5C  H5C  H  0 1 N N N 39.249 3.022  126.329 0.198  -2.137 -7.086 H5C  S57 42 
# 
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 
S57 C1  O4   SING N N 1  
S57 C1  H11  SING N N 2  
S57 C1  H12  SING N N 3  
S57 C1  H13  SING N N 4  
S57 O4  C4A  SING N N 5  
S57 C4A C3A  DOUB Y N 6  
S57 C4A C5A  SING Y N 7  
S57 C3A C2A  SING Y N 8  
S57 C3A H3A  SING N N 9  
S57 C2A CL   SING N N 10 
S57 C2A C1A  DOUB Y N 11 
S57 C1A C6A  SING Y N 12 
S57 C1A O1   SING N N 13 
S57 C6A C5A  DOUB Y N 14 
S57 C6A H6A  SING N N 15 
S57 C5A H5A  SING N N 16 
S57 O1  C6B  SING N N 17 
S57 C6B C5B  SING N N 18 
S57 C6B H6B1 SING N N 19 
S57 C6B H6B2 SING N N 20 
S57 C5B C4B  SING N N 21 
S57 C5B H5B1 SING N N 22 
S57 C5B H5B2 SING N N 23 
S57 C4B C3B  SING N N 24 
S57 C4B H4B1 SING N N 25 
S57 C4B H4B2 SING N N 26 
S57 C3B C2B  SING N N 27 
S57 C3B H3B1 SING N N 28 
S57 C3B H3B2 SING N N 29 
S57 C2B C1B  SING N N 30 
S57 C2B H2B1 SING N N 31 
S57 C2B H2B2 SING N N 32 
S57 C1B N1   SING N N 33 
S57 C1B H1B1 SING N N 34 
S57 C1B H1B2 SING N N 35 
S57 N1  C2C  SING Y N 36 
S57 N1  C5C  SING Y N 37 
S57 C2C N3   DOUB Y N 38 
S57 C2C H2C  SING N N 39 
S57 N3  C4C  SING Y N 40 
S57 C4C C5C  DOUB Y N 41 
S57 C4C H4C  SING N N 42 
S57 C5C H5C  SING N N 43 
# 
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 
S57 SMILES           ACDLabs              10.04 Clc2cc(OC)ccc2OCCCCCCn1ccnc1                                                                                    
S57 InChI            InChI                1.02b InChI=1/C16H21ClN2O2/c1-20-14-6-7-16(15(17)12-14)21-11-5-3-2-4-9-19-10-8-18-13-19/h6-8,10,12-13H,2-5,9,11H2,1H3 
S57 InChIKey         InChI                1.02b UKVVEWLDHJDSNJ-UHFFFAOYAC                                                                                       
S57 SMILES_CANONICAL CACTVS               3.341 COc1ccc(OCCCCCCn2ccnc2)c(Cl)c1                                                                                  
S57 SMILES           CACTVS               3.341 COc1ccc(OCCCCCCn2ccnc2)c(Cl)c1                                                                                  
S57 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(c(c1)Cl)OCCCCCCn2ccnc2                                                                                  
S57 SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(c(c1)Cl)OCCCCCCn2ccnc2                                                                                  
# 
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 
S57 "SYSTEMATIC NAME" ACDLabs              10.04 1-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1H-imidazole 
S57 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[6-(2-chloro-4-methoxy-phenoxy)hexyl]imidazole    
# 
