data_I1H # _chem_comp.id I1H _chem_comp.name "3-[2-(2,4-DICHLOROPHENYL)ETHOXY]-4-METHOXY-N-[(1-PYRIDIN-4-YLPIPERIDIN-4-YL)METHYL]BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 Cl2 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-03-14 _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 514.443 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I1H _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 2BMG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 I1H C1 C1 C 0 1 Y N N 3.812 7.990 25.307 -1.598 3.893 0.256 C1 I1H 1 I1H C2 C2 C 0 1 Y N N 5.028 7.578 24.588 -2.307 2.693 0.277 C2 I1H 2 I1H C3 C3 C 0 1 Y N N 4.991 6.493 23.585 -1.629 1.492 0.355 C3 I1H 3 I1H C4 C4 C 0 1 Y N N 3.746 5.779 23.314 -0.234 1.484 0.423 C4 I1H 4 I1H C5 C5 C 0 1 Y N N 2.526 6.132 24.059 0.470 2.690 0.406 C5 I1H 5 I1H C6 C6 C 0 1 Y N N 2.566 7.238 25.034 -0.211 3.885 0.324 C6 I1H 6 I1H O7 O7 O 0 1 N N N 3.928 9.068 26.204 -2.266 5.073 0.174 O7 I1H 7 I1H O8 O8 O 0 1 N N N 6.162 8.269 24.907 -3.665 2.704 0.211 O8 I1H 8 I1H C9 C9 C 0 1 N N N 7.403 7.587 24.937 -4.092 1.341 0.241 C9 I1H 9 I1H C10 C10 C 0 1 N N N 8.252 8.602 25.660 -5.619 1.282 0.169 C10 I1H 10 I1H C13 C13 C 0 1 Y N N 9.665 8.160 25.845 -6.069 -0.156 0.202 C13 I1H 11 I1H C16 C16 C 0 1 Y N N 10.095 7.548 27.106 -6.530 -0.709 1.381 C16 I1H 12 I1H C17 C17 C 0 1 Y N N 11.506 7.212 27.349 -6.942 -2.028 1.412 C17 I1H 13 I1H C18 C18 C 0 1 Y N N 12.493 7.454 26.290 -6.893 -2.795 0.261 C18 I1H 14 I1H C19 C19 C 0 1 Y N N 12.068 8.034 25.029 -6.432 -2.242 -0.919 C19 I1H 15 I1H C20 C20 C 0 1 Y N N 10.674 8.395 24.824 -6.025 -0.920 -0.951 C20 I1H 16 I1H CL21 CL21 CL 0 0 N N N 10.297 9.149 23.375 -5.446 -0.225 -2.432 CL21 I1H 17 I1H CL22 CL22 CL 0 0 N N N 14.131 7.096 26.502 -7.412 -4.452 0.300 CL22 I1H 18 I1H C23 C23 C 0 1 N N N 3.717 4.800 22.257 0.495 0.203 0.511 C23 I1H 19 I1H N24 N24 N 0 1 N N N 4.849 4.055 22.133 1.842 0.197 0.576 N24 I1H 20 I1H C25 C25 C 0 1 N N N 4.818 3.192 20.958 2.565 -1.073 0.663 C25 I1H 21 I1H C26 C26 C 0 1 N N N 5.857 3.634 19.930 4.069 -0.801 0.724 C26 I1H 22 I1H C29 C29 C 0 1 N N N 7.264 3.301 20.413 4.821 -2.118 0.941 C29 I1H 23 I1H C30 C30 C 0 1 N N N 8.351 3.598 19.381 6.327 -1.853 0.886 C30 I1H 24 I1H N31 N31 N 0 1 N N N 8.023 2.894 18.106 6.691 -1.326 -0.433 N31 I1H 25 I1H C32 C32 C 0 1 N N N 6.689 3.252 17.561 6.052 -0.013 -0.570 C32 I1H 26 I1H C33 C33 C 0 1 N N N 5.649 2.891 18.609 4.531 -0.176 -0.596 C33 I1H 27 I1H C43 C43 C 0 1 Y N N 8.817 1.895 17.526 8.064 -1.103 -0.410 C43 I1H 28 I1H C44 C44 C 0 1 Y N N 10.162 1.612 18.044 8.726 -0.597 -1.529 C44 I1H 29 I1H C45 C45 C 0 1 Y N N 10.904 0.499 17.488 10.088 -0.390 -1.465 C45 I1H 30 I1H N46 N46 N 0 1 Y N N 10.301 -0.243 16.475 10.763 -0.665 -0.365 N46 I1H 31 I1H C47 C47 C 0 1 Y N N 9.047 -0.017 15.914 10.173 -1.144 0.714 C47 I1H 32 I1H C48 C48 C 0 1 Y N N 8.269 1.076 16.433 8.814 -1.374 0.734 C48 I1H 33 I1H O52 O52 O 0 1 N N N 2.734 4.668 21.527 -0.118 -0.846 0.525 O52 I1H 34 I1H C7 C7 C 0 1 N N N 2.783 9.903 26.438 -1.279 6.107 0.179 C7 I1H 35 I1H H3 H3 H 0 1 N N N 5.890 6.227 23.049 -2.177 0.561 0.367 H3 I1H 36 I1H H5 H5 H 0 1 N N N 1.609 5.586 23.893 1.549 2.687 0.458 H5 I1H 37 I1H H6 H6 H 0 1 N N N 1.663 7.506 25.562 0.334 4.817 0.311 H6 I1H 38 I1H H9C1 1H9C H 0 0 N N N 7.786 7.292 23.949 -3.667 0.808 -0.610 H9C1 I1H 39 I1H H9C2 2H9C H 0 0 N N N 7.346 6.626 25.470 -3.753 0.875 1.167 H9C2 I1H 40 I1H H101 1H10 H 0 0 N N N 7.817 8.742 26.661 -6.043 1.815 1.021 H101 I1H 41 I1H H102 2H10 H 0 0 N N N 8.256 9.531 25.071 -5.957 1.748 -0.756 H102 I1H 42 I1H H16 H16 H 0 1 N N N 9.362 7.340 27.871 -6.568 -0.111 2.280 H16 I1H 43 I1H H17 H17 H 0 1 N N N 11.812 6.792 28.296 -7.303 -2.460 2.334 H17 I1H 44 I1H H19 H19 H 0 1 N N N 12.788 8.198 24.241 -6.393 -2.841 -1.818 H19 I1H 45 I1H H24 H24 H 0 1 N N N 5.615 4.095 22.775 2.331 1.035 0.564 H24 I1H 46 I1H H251 1H25 H 0 0 N N N 3.820 3.256 20.500 2.256 -1.607 1.562 H251 I1H 47 I1H H252 2H25 H 0 0 N N N 5.036 2.159 21.267 2.341 -1.680 -0.214 H252 I1H 48 I1H H26 H26 H 0 1 N N N 5.741 4.719 19.792 4.284 -0.119 1.547 H26 I1H 49 I1H H291 1H29 H 0 0 N N N 7.292 2.220 20.612 4.559 -2.531 1.915 H291 I1H 50 I1H H292 2H29 H 0 0 N N N 7.470 3.904 21.310 4.548 -2.826 0.159 H292 I1H 51 I1H H301 1H30 H 0 0 N N N 9.323 3.247 19.757 6.595 -1.126 1.653 H301 I1H 52 I1H H302 2H30 H 0 0 N N N 8.401 4.682 19.201 6.865 -2.783 1.067 H302 I1H 53 I1H H321 1H32 H 0 0 N N N 6.497 2.706 16.625 6.335 0.617 0.273 H321 I1H 54 I1H H322 2H32 H 0 0 N N N 6.647 4.329 17.343 6.382 0.456 -1.498 H322 I1H 55 I1H H331 1H33 H 0 0 N N N 4.664 3.181 18.215 4.249 -0.826 -1.425 H331 I1H 56 I1H H332 2H33 H 0 0 N N N 5.714 1.811 18.805 4.062 0.799 -0.722 H332 I1H 57 I1H H44 H44 H 0 1 N N N 10.590 2.223 18.825 8.179 -0.371 -2.433 H44 I1H 58 I1H H45 H45 H 0 1 N N N 11.892 0.253 17.847 10.608 0.001 -2.326 H45 I1H 59 I1H H47 H47 H 0 1 N N N 8.671 -0.641 15.117 10.763 -1.356 1.594 H47 I1H 60 I1H H48 H48 H 0 1 N N N 7.293 1.293 16.025 8.338 -1.766 1.621 H48 I1H 61 I1H H7C1 1H7C H 0 0 N N N 1.875 9.385 26.094 -0.701 6.052 1.102 H7C1 I1H 62 I1H H7C2 2H7C H 0 0 N N N 2.899 10.847 25.885 -0.614 5.979 -0.675 H7C2 I1H 63 I1H H7C3 3H7C H 0 0 N N N 2.698 10.116 27.514 -1.770 7.078 0.115 H7C3 I1H 64 # 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 I1H C1 C2 DOUB Y N 1 I1H C1 C6 SING Y N 2 I1H C1 O7 SING N N 3 I1H C2 C3 SING Y N 4 I1H C2 O8 SING N N 5 I1H C3 C4 DOUB Y N 6 I1H C3 H3 SING N N 7 I1H C4 C5 SING Y N 8 I1H C4 C23 SING N N 9 I1H C5 C6 DOUB Y N 10 I1H C5 H5 SING N N 11 I1H C6 H6 SING N N 12 I1H O7 C7 SING N N 13 I1H O8 C9 SING N N 14 I1H C9 C10 SING N N 15 I1H C9 H9C1 SING N N 16 I1H C9 H9C2 SING N N 17 I1H C10 C13 SING N N 18 I1H C10 H101 SING N N 19 I1H C10 H102 SING N N 20 I1H C13 C16 DOUB Y N 21 I1H C13 C20 SING Y N 22 I1H C16 C17 SING Y N 23 I1H C16 H16 SING N N 24 I1H C17 C18 DOUB Y N 25 I1H C17 H17 SING N N 26 I1H C18 C19 SING Y N 27 I1H C18 CL22 SING N N 28 I1H C19 C20 DOUB Y N 29 I1H C19 H19 SING N N 30 I1H C20 CL21 SING N N 31 I1H C23 N24 SING N N 32 I1H C23 O52 DOUB N N 33 I1H N24 C25 SING N N 34 I1H N24 H24 SING N N 35 I1H C25 C26 SING N N 36 I1H C25 H251 SING N N 37 I1H C25 H252 SING N N 38 I1H C26 C29 SING N N 39 I1H C26 C33 SING N N 40 I1H C26 H26 SING N N 41 I1H C29 C30 SING N N 42 I1H C29 H291 SING N N 43 I1H C29 H292 SING N N 44 I1H C30 N31 SING N N 45 I1H C30 H301 SING N N 46 I1H C30 H302 SING N N 47 I1H N31 C32 SING N N 48 I1H N31 C43 SING N N 49 I1H C32 C33 SING N N 50 I1H C32 H321 SING N N 51 I1H C32 H322 SING N N 52 I1H C33 H331 SING N N 53 I1H C33 H332 SING N N 54 I1H C43 C44 DOUB Y N 55 I1H C43 C48 SING Y N 56 I1H C44 C45 SING Y N 57 I1H C44 H44 SING N N 58 I1H C45 N46 DOUB Y N 59 I1H C45 H45 SING N N 60 I1H N46 C47 SING Y N 61 I1H C47 C48 DOUB Y N 62 I1H C47 H47 SING N N 63 I1H C48 H48 SING N N 64 I1H C7 H7C1 SING N N 65 I1H C7 H7C2 SING N N 66 I1H C7 H7C3 SING N N 67 # 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 I1H SMILES ACDLabs 10.04 "Clc1ccc(c(Cl)c1)CCOc2c(OC)ccc(c2)C(=O)NCC4CCN(c3ccncc3)CC4" I1H SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1OCCc2ccc(Cl)cc2Cl)C(=O)NCC3CCN(CC3)c4ccncc4" I1H SMILES CACTVS 3.341 "COc1ccc(cc1OCCc2ccc(Cl)cc2Cl)C(=O)NCC3CCN(CC3)c4ccncc4" I1H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1OCCc2ccc(cc2Cl)Cl)C(=O)NCC3CCN(CC3)c4ccncc4" I1H SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1OCCc2ccc(cc2Cl)Cl)C(=O)NCC3CCN(CC3)c4ccncc4" I1H InChI InChI 1.03 "InChI=1S/C27H29Cl2N3O3/c1-34-25-5-3-21(16-26(25)35-15-10-20-2-4-22(28)17-24(20)29)27(33)31-18-19-8-13-32(14-9-19)23-6-11-30-12-7-23/h2-7,11-12,16-17,19H,8-10,13-15,18H2,1H3,(H,31,33)" I1H InChIKey InChI 1.03 UVSAHJWEJXWVGO-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 I1H "SYSTEMATIC NAME" ACDLabs 10.04 "3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide" I1H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site I1H "Create component" 2005-03-14 EBI I1H "Modify descriptor" 2011-06-04 RCSB #