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 2011-06-04 _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 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" S57 InChI InChI 1.03 "InChI=1S/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 1.03 UKVVEWLDHJDSNJ-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S57 "Create component" 1999-07-08 PDBJ S57 "Modify descriptor" 2011-06-04 RCSB #