data_SDZ # _chem_comp.id SDZ _chem_comp.name "1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRIDYL)-PIPERAZINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H33 N3 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 395.538 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SDZ _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 1HRV _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 SDZ N1 N1 N 0 1 Y N N 37.708 6.822 126.808 0.779 0.522 -7.245 N1 SDZ 1 SDZ C2 C2 C 0 1 Y N N 37.027 7.790 127.483 1.106 0.442 -8.521 C2 SDZ 2 SDZ C3 C3 C 0 1 Y N N 35.898 8.355 127.001 0.142 0.237 -9.487 C3 SDZ 3 SDZ C4 C4 C 0 1 Y N N 35.469 7.997 125.719 -1.186 0.109 -9.106 C4 SDZ 4 SDZ C5 C5 C 0 1 Y N N 36.160 7.027 125.019 -1.498 0.191 -7.761 C5 SDZ 5 SDZ C6 C6 C 0 1 Y N N 37.276 6.427 125.638 -0.475 0.399 -6.841 C6 SDZ 6 SDZ N2 N2 N 0 1 N N N 37.962 5.368 125.046 -0.774 0.483 -5.486 N2 SDZ 7 SDZ C7 C7 C 0 1 N N N 38.642 5.584 123.772 0.497 0.702 -4.786 C7 SDZ 8 SDZ C8 C8 C 0 1 N N N 38.957 4.248 123.128 0.262 0.684 -3.275 C8 SDZ 9 SDZ N3 N3 N 0 1 N N N 39.802 3.420 124.002 -0.226 -0.638 -2.868 N3 SDZ 10 SDZ C9 C9 C 0 1 N N N 38.801 4.560 125.946 -1.263 -0.839 -5.079 C9 SDZ 11 SDZ C10 C10 C 0 1 N N N 39.102 3.231 125.290 -1.498 -0.857 -3.568 C10 SDZ 12 SDZ C11 C11 C 0 1 N N N 40.034 2.062 123.316 -0.542 -0.549 -1.436 C11 SDZ 13 SDZ C12 C12 C 0 1 N N S 41.547 1.802 123.189 0.745 -0.325 -0.642 C12 SDZ 14 SDZ O1 O1 O 0 1 N N N 42.136 2.813 122.366 1.643 -1.412 -0.875 O1 SDZ 15 SDZ C13 C13 C 0 1 N N N 41.779 0.419 122.552 0.418 -0.245 0.849 C13 SDZ 16 SDZ O2 O2 O 0 1 N N N 41.706 -0.590 123.562 1.621 -0.036 1.591 O2 SDZ 17 SDZ C14 C14 C 0 1 Y N N 42.832 -1.461 123.447 1.269 0.026 2.902 C14 SDZ 18 SDZ C15 C15 C 0 1 Y N N 44.038 -1.058 123.938 2.240 0.224 3.873 C15 SDZ 19 SDZ C16 C16 C 0 1 Y N N 45.178 -1.882 123.819 1.879 0.287 5.205 C16 SDZ 20 SDZ C17 C17 C 0 1 Y N N 45.067 -3.125 123.151 0.552 0.153 5.571 C17 SDZ 21 SDZ C18 C18 C 0 1 Y N N 43.826 -3.509 122.683 -0.416 -0.045 4.604 C18 SDZ 22 SDZ C19 C19 C 0 1 Y N N 42.672 -2.691 122.842 -0.061 -0.103 3.271 C19 SDZ 23 SDZ C20 C20 C 0 1 N N N 46.296 -4.024 122.948 0.162 0.222 7.024 C20 SDZ 24 SDZ C21 C21 C 0 1 N N N 47.571 -3.256 123.358 -0.813 1.381 7.236 C21 SDZ 25 SDZ C22 C22 C 0 1 N N N 48.807 -4.155 123.156 -1.210 1.451 8.712 C22 SDZ 26 SDZ C23 C23 C 0 1 N N N 48.906 -4.559 121.673 -1.880 0.139 9.123 C23 SDZ 27 SDZ C24 C24 C 0 1 N N N 47.638 -5.330 121.263 -0.904 -1.019 8.912 C24 SDZ 28 SDZ C25 C25 C 0 1 N N N 46.399 -4.429 121.466 -0.507 -1.090 7.436 C25 SDZ 29 SDZ H2 H2 H 0 1 N N N 37.405 8.130 128.461 2.141 0.543 -8.813 H2 SDZ 30 SDZ H3 H3 H 0 1 N N N 35.349 9.078 127.627 0.419 0.178 -10.530 H3 SDZ 31 SDZ H4 H4 H 0 1 N N N 34.588 8.478 125.261 -1.959 -0.052 -9.843 H4 SDZ 32 SDZ H5 H5 H 0 1 N N N 35.833 6.742 124.004 -2.521 0.095 -7.430 H5 SDZ 33 SDZ H71 1H7 H 0 1 N N N 38.060 6.250 123.093 0.910 1.668 -5.078 H71 SDZ 34 SDZ H72 2H7 H 0 1 N N N 39.550 6.221 123.883 1.198 -0.087 -5.054 H72 SDZ 35 SDZ H81 1H8 H 0 1 N N N 38.028 3.709 122.827 -0.477 1.440 -3.014 H81 SDZ 36 SDZ H82 2H8 H 0 1 N N N 39.414 4.377 122.119 1.198 0.899 -2.760 H82 SDZ 37 SDZ H91 1H9 H 0 1 N N N 39.727 5.097 126.256 -2.199 -1.054 -5.594 H91 SDZ 38 SDZ H92 2H9 H 0 1 N N N 38.343 4.438 126.955 -0.523 -1.595 -5.340 H92 SDZ 39 SDZ H101 1H10 H 0 0 N N N 38.180 2.614 125.170 -1.911 -1.823 -3.277 H101 SDZ 40 SDZ H102 2H10 H 0 0 N N N 39.670 2.556 125.971 -2.200 -0.067 -3.300 H102 SDZ 41 SDZ H111 1H11 H 0 0 N N N 39.506 1.230 123.838 -1.014 -1.476 -1.110 H111 SDZ 42 SDZ H112 2H11 H 0 0 N N N 39.510 1.991 122.334 -1.223 0.284 -1.266 H112 SDZ 43 SDZ H12 H12 H 0 1 N N N 42.015 1.827 124.200 1.212 0.605 -0.962 H12 SDZ 44 SDZ HO1 HO1 H 0 1 N N N 43.069 2.652 122.287 1.193 -2.215 -0.579 HO1 SDZ 45 SDZ H131 1H13 H 0 0 N N N 41.078 0.221 121.707 -0.266 0.583 1.027 H131 SDZ 46 SDZ H132 2H13 H 0 0 N N N 42.734 0.373 121.979 -0.048 -1.177 1.169 H132 SDZ 47 SDZ H15 H15 H 0 1 N N N 44.091 -0.071 124.428 3.276 0.329 3.588 H15 SDZ 48 SDZ H16 H16 H 0 1 N N N 46.143 -1.558 124.242 2.634 0.442 5.962 H16 SDZ 49 SDZ H18 H18 H 0 1 N N N 43.755 -4.484 122.173 -1.451 -0.151 4.893 H18 SDZ 50 SDZ H19 H19 H 0 1 N N N 41.670 -3.004 122.502 -0.818 -0.258 2.516 H19 SDZ 51 SDZ H20 H20 H 0 1 N N N 46.192 -4.938 123.577 1.052 0.381 7.633 H20 SDZ 52 SDZ H211 1H21 H 0 0 N N N 47.666 -2.283 122.820 -0.336 2.316 6.943 H211 SDZ 53 SDZ H212 2H21 H 0 0 N N N 47.505 -2.859 124.398 -1.704 1.222 6.628 H212 SDZ 54 SDZ H221 1H22 H 0 0 N N N 49.743 -3.675 123.526 -0.319 1.611 9.320 H221 SDZ 55 SDZ H222 2H22 H 0 0 N N N 48.802 -5.039 123.835 -1.905 2.277 8.862 H222 SDZ 56 SDZ H231 1H23 H 0 0 N N N 49.098 -3.683 121.010 -2.162 0.189 10.175 H231 SDZ 57 SDZ H232 2H23 H 0 0 N N N 49.836 -5.132 121.454 -2.770 -0.020 8.515 H232 SDZ 58 SDZ H241 1H24 H 0 0 N N N 47.704 -5.727 120.223 -0.013 -0.860 9.520 H241 SDZ 59 SDZ H242 2H24 H 0 0 N N N 47.544 -6.302 121.799 -1.381 -1.954 9.205 H242 SDZ 60 SDZ H251 1H25 H 0 0 N N N 45.463 -4.908 121.094 -1.398 -1.249 6.827 H251 SDZ 61 SDZ H252 2H25 H 0 0 N N N 46.405 -3.544 120.786 0.187 -1.915 7.285 H252 SDZ 62 # 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 SDZ N1 C2 DOUB Y N 1 SDZ N1 C6 SING Y N 2 SDZ C2 C3 SING Y N 3 SDZ C2 H2 SING N N 4 SDZ C3 C4 DOUB Y N 5 SDZ C3 H3 SING N N 6 SDZ C4 C5 SING Y N 7 SDZ C4 H4 SING N N 8 SDZ C5 C6 DOUB Y N 9 SDZ C5 H5 SING N N 10 SDZ C6 N2 SING N N 11 SDZ N2 C7 SING N N 12 SDZ N2 C9 SING N N 13 SDZ C7 C8 SING N N 14 SDZ C7 H71 SING N N 15 SDZ C7 H72 SING N N 16 SDZ C8 N3 SING N N 17 SDZ C8 H81 SING N N 18 SDZ C8 H82 SING N N 19 SDZ N3 C10 SING N N 20 SDZ N3 C11 SING N N 21 SDZ C9 C10 SING N N 22 SDZ C9 H91 SING N N 23 SDZ C9 H92 SING N N 24 SDZ C10 H101 SING N N 25 SDZ C10 H102 SING N N 26 SDZ C11 C12 SING N N 27 SDZ C11 H111 SING N N 28 SDZ C11 H112 SING N N 29 SDZ C12 O1 SING N N 30 SDZ C12 C13 SING N N 31 SDZ C12 H12 SING N N 32 SDZ O1 HO1 SING N N 33 SDZ C13 O2 SING N N 34 SDZ C13 H131 SING N N 35 SDZ C13 H132 SING N N 36 SDZ O2 C14 SING N N 37 SDZ C14 C15 DOUB Y N 38 SDZ C14 C19 SING Y N 39 SDZ C15 C16 SING Y N 40 SDZ C15 H15 SING N N 41 SDZ C16 C17 DOUB Y N 42 SDZ C16 H16 SING N N 43 SDZ C17 C18 SING Y N 44 SDZ C17 C20 SING N N 45 SDZ C18 C19 DOUB Y N 46 SDZ C18 H18 SING N N 47 SDZ C19 H19 SING N N 48 SDZ C20 C21 SING N N 49 SDZ C20 C25 SING N N 50 SDZ C20 H20 SING N N 51 SDZ C21 C22 SING N N 52 SDZ C21 H211 SING N N 53 SDZ C21 H212 SING N N 54 SDZ C22 C23 SING N N 55 SDZ C22 H221 SING N N 56 SDZ C22 H222 SING N N 57 SDZ C23 C24 SING N N 58 SDZ C23 H231 SING N N 59 SDZ C23 H232 SING N N 60 SDZ C24 C25 SING N N 61 SDZ C24 H241 SING N N 62 SDZ C24 H242 SING N N 63 SDZ C25 H251 SING N N 64 SDZ C25 H252 SING N N 65 # 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 SDZ SMILES ACDLabs 10.04 "OC(CN2CCN(c1ncccc1)CC2)COc3ccc(cc3)C4CCCCC4" SDZ SMILES_CANONICAL CACTVS 3.341 "O[C@H](COc1ccc(cc1)C2CCCCC2)CN3CCN(CC3)c4ccccn4" SDZ SMILES CACTVS 3.341 "O[CH](COc1ccc(cc1)C2CCCCC2)CN3CCN(CC3)c4ccccn4" SDZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccnc(c1)N2CCN(CC2)C[C@@H](COc3ccc(cc3)C4CCCCC4)O" SDZ SMILES "OpenEye OEToolkits" 1.5.0 "c1ccnc(c1)N2CCN(CC2)CC(COc3ccc(cc3)C4CCCCC4)O" SDZ InChI InChI 1.03 "InChI=1S/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2/t22-/m0/s1" SDZ InChIKey InChI 1.03 BZJHCQBNFUNZPJ-QFIPXVFZSA-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 SDZ "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-1-(4-cyclohexylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol" SDZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-1-(4-cyclohexylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SDZ "Create component" 1999-07-08 RCSB SDZ "Modify descriptor" 2011-06-04 RCSB #