data_29J # _chem_comp.id 29J _chem_comp.name "4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H25 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-11 _chem_comp.pdbx_modified_date 2013-10-11 _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 263.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 29J _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4MM7 _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 29J O1 O1 O 0 1 N N N 179.794 -15.831 100.410 -1.434 0.392 -1.503 O1 29J 1 29J C5 C5 C 0 1 N N N 180.048 -16.706 99.317 -1.560 0.174 -0.096 C5 29J 2 29J C C C 0 1 N N N 180.276 -15.885 98.056 -2.867 -0.568 0.190 C 29J 3 29J C4 C4 C 0 1 N N N 178.798 -17.550 99.162 -1.569 1.521 0.630 C4 29J 4 29J C3 C3 C 0 1 N N N 177.589 -16.683 98.848 -2.750 2.359 0.136 C3 29J 5 29J C2 C2 C 0 1 N N N 177.802 -15.850 97.598 -4.057 1.617 0.422 C2 29J 6 29J C1 C1 C 0 1 N N N 179.068 -15.029 97.714 -4.048 0.270 -0.304 C1 29J 7 29J C6 C6 C 0 1 N N R 181.318 -17.508 99.645 -0.379 -0.664 0.398 C6 29J 8 29J C13 C13 C 0 1 N N N 181.577 -17.592 101.141 -0.288 -1.951 -0.424 C13 29J 9 29J N N N 0 1 N N N 183.012 -17.429 101.324 0.811 -2.781 0.087 N 29J 10 29J C15 C15 C 0 1 N N N 183.518 -16.328 102.118 0.433 -3.441 1.343 C15 29J 11 29J C14 C14 C 0 1 N N N 183.966 -18.344 100.725 1.238 -3.766 -0.917 C14 29J 12 29J C7 C7 C 0 1 Y N N 181.342 -18.885 99.081 0.896 0.123 0.241 C7 29J 13 29J C12 C12 C 0 1 Y N N 180.976 -19.983 99.853 1.598 0.531 1.361 C12 29J 14 29J C11 C11 C 0 1 Y N N 181.005 -21.255 99.299 2.767 1.253 1.220 C11 29J 15 29J C10 C10 C 0 1 Y N N 181.417 -21.441 97.987 3.237 1.569 -0.047 C10 29J 16 29J O O O 0 1 N N N 181.448 -22.694 97.455 4.387 2.279 -0.188 O 29J 17 29J C9 C9 C 0 1 Y N N 181.797 -20.351 97.219 2.532 1.159 -1.168 C9 29J 18 29J C8 C8 C 0 1 Y N N 181.761 -19.081 97.772 1.366 0.432 -1.022 C8 29J 19 29J H1 H1 H 0 1 N N N 179.651 -16.342 101.198 -2.150 0.918 -1.885 H1 29J 20 29J H2 H2 H 0 1 N N N 180.477 -16.568 97.218 -2.861 -1.528 -0.327 H2 29J 21 29J H3 H3 H 0 1 N N N 181.145 -15.229 98.211 -2.963 -0.734 1.263 H3 29J 22 29J H4 H4 H 0 1 N N N 178.615 -18.097 100.099 -1.665 1.354 1.703 H4 29J 23 29J H5 H5 H 0 1 N N N 178.948 -18.268 98.342 -0.638 2.049 0.426 H5 29J 24 29J H6 H6 H 0 1 N N N 177.404 -16.009 99.698 -2.756 3.318 0.653 H6 29J 25 29J H7 H7 H 0 1 N N N 176.714 -17.333 98.698 -2.653 2.525 -0.937 H7 29J 26 29J H8 H8 H 0 1 N N N 176.944 -15.175 97.463 -4.153 1.450 1.495 H8 29J 27 29J H9 H9 H 0 1 N N N 177.883 -16.518 96.728 -4.898 2.214 0.070 H9 29J 28 29J H10 H10 H 0 1 N N N 179.252 -14.523 96.755 -3.952 0.436 -1.377 H10 29J 29 29J H11 H11 H 0 1 N N N 178.931 -14.277 98.505 -4.979 -0.259 -0.101 H11 29J 30 29J H12 H12 H 0 1 N N N 182.163 -16.959 99.204 -0.525 -0.914 1.449 H12 29J 31 29J H13 H13 H 0 1 N N N 181.034 -16.792 101.666 -1.226 -2.501 -0.343 H13 29J 32 29J H14 H14 H 0 1 N N N 181.254 -18.570 101.528 -0.101 -1.703 -1.468 H14 29J 33 29J H16 H16 H 0 1 N N N 182.675 -15.732 102.498 -0.435 -4.078 1.172 H16 29J 34 29J H17 H17 H 0 1 N N N 184.099 -16.723 102.964 1.264 -4.049 1.699 H17 29J 35 29J H18 H18 H 0 1 N N N 184.164 -15.693 101.494 0.188 -2.687 2.091 H18 29J 36 29J H19 H19 H 0 1 N N N 184.988 -18.035 100.991 1.653 -3.247 -1.781 H19 29J 37 29J H20 H20 H 0 1 N N N 183.782 -19.362 101.099 1.997 -4.418 -0.486 H20 29J 38 29J H21 H21 H 0 1 N N N 183.852 -18.329 99.631 0.380 -4.362 -1.228 H21 29J 39 29J H22 H22 H 0 1 N N N 180.670 -19.846 100.880 1.231 0.285 2.346 H22 29J 40 29J H23 H23 H 0 1 N N N 180.705 -22.106 99.893 3.314 1.572 2.095 H23 29J 41 29J H24 H24 H 0 1 N N N 181.160 -23.322 98.107 5.183 1.732 -0.245 H24 29J 42 29J H25 H25 H 0 1 N N N 182.119 -20.491 96.198 2.898 1.400 -2.155 H25 29J 43 29J H26 H26 H 0 1 N N N 182.063 -18.232 97.177 0.817 0.112 -1.895 H26 29J 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 29J C9 C8 DOUB Y N 1 29J C9 C10 SING Y N 2 29J O C10 SING N N 3 29J C2 C1 SING N N 4 29J C2 C3 SING N N 5 29J C1 C SING N N 6 29J C8 C7 SING Y N 7 29J C10 C11 DOUB Y N 8 29J C C5 SING N N 9 29J C3 C4 SING N N 10 29J C7 C6 SING N N 11 29J C7 C12 DOUB Y N 12 29J C4 C5 SING N N 13 29J C11 C12 SING Y N 14 29J C5 C6 SING N N 15 29J C5 O1 SING N N 16 29J C6 C13 SING N N 17 29J C14 N SING N N 18 29J C13 N SING N N 19 29J N C15 SING N N 20 29J O1 H1 SING N N 21 29J C H2 SING N N 22 29J C H3 SING N N 23 29J C4 H4 SING N N 24 29J C4 H5 SING N N 25 29J C3 H6 SING N N 26 29J C3 H7 SING N N 27 29J C2 H8 SING N N 28 29J C2 H9 SING N N 29 29J C1 H10 SING N N 30 29J C1 H11 SING N N 31 29J C6 H12 SING N N 32 29J C13 H13 SING N N 33 29J C13 H14 SING N N 34 29J C15 H16 SING N N 35 29J C15 H17 SING N N 36 29J C15 H18 SING N N 37 29J C14 H19 SING N N 38 29J C14 H20 SING N N 39 29J C14 H21 SING N N 40 29J C12 H22 SING N N 41 29J C11 H23 SING N N 42 29J O H24 SING N N 43 29J C9 H25 SING N N 44 29J C8 H26 SING N N 45 # 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 29J SMILES ACDLabs 12.01 "OC2(C(c1ccc(O)cc1)CN(C)C)CCCCC2" 29J InChI InChI 1.03 "InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/t15-/m0/s1" 29J InChIKey InChI 1.03 KYYIDSXMWOZKMP-HNNXBMFYSA-N 29J SMILES_CANONICAL CACTVS 3.385 "CN(C)C[C@@H](c1ccc(O)cc1)C2(O)CCCCC2" 29J SMILES CACTVS 3.385 "CN(C)C[CH](c1ccc(O)cc1)C2(O)CCCCC2" 29J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)C[C@@H](c1ccc(cc1)O)C2(CCCCC2)O" 29J SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)CC(c1ccc(cc1)O)C2(CCCCC2)O" # 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 29J "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol" 29J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(1R)-2-(dimethylamino)-1-(1-oxidanylcyclohexyl)ethyl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 29J "Create component" 2013-09-11 RCSB 29J "Initial release" 2013-10-16 RCSB #