data_5UW # _chem_comp.id 5UW _chem_comp.name "~{N}-(3,3-diphenylpropyl)piperidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H26 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-03 _chem_comp.pdbx_modified_date 2018-05-18 _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 294.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5UW _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 5F40 _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 5UW C10 C1 C 0 1 Y N N 31.530 31.401 18.430 1.795 -2.975 1.235 C10 5UW 1 5UW C13 C2 C 0 1 Y N N 32.621 32.175 20.800 1.568 -2.080 -1.371 C13 5UW 2 5UW C15 C3 C 0 1 N N N 35.436 28.246 21.315 -1.020 0.280 -0.207 C15 5UW 3 5UW C17 C4 C 0 1 N N N 36.861 26.520 20.640 -3.406 0.281 0.206 C17 5UW 4 5UW C21 C5 C 0 1 N N N 36.275 24.489 19.151 -5.750 -0.163 0.944 C21 5UW 5 5UW C22 C6 C 0 1 N N N 35.919 26.040 19.568 -4.383 0.369 1.381 C22 5UW 6 5UW C01 C7 C 0 1 N N N 33.583 29.871 21.245 1.446 0.301 -0.609 C01 5UW 7 5UW C02 C8 C 0 1 Y N N 33.846 30.264 22.711 2.740 0.989 -0.260 C02 5UW 8 5UW C03 C9 C 0 1 Y N N 32.887 30.010 23.651 3.523 1.538 -1.259 C03 5UW 9 5UW C04 C10 C 0 1 Y N N 33.076 30.332 24.974 4.710 2.169 -0.939 C04 5UW 10 5UW C05 C11 C 0 1 Y N N 34.254 30.891 25.381 5.115 2.252 0.380 C05 5UW 11 5UW C06 C12 C 0 1 Y N N 35.232 31.140 24.444 4.332 1.703 1.379 C06 5UW 12 5UW C07 C13 C 0 1 Y N N 35.030 30.819 23.109 3.142 1.076 1.059 C07 5UW 13 5UW C08 C14 C 0 1 Y N N 32.786 30.881 20.375 1.569 -1.174 -0.327 C08 5UW 14 5UW C09 C15 C 0 1 Y N N 32.227 30.490 19.175 1.682 -1.622 0.976 C09 5UW 15 5UW C11 C16 C 0 1 Y N N 31.387 32.682 18.879 1.795 -3.881 0.191 C11 5UW 16 5UW C12 C17 C 0 1 Y N N 31.935 33.078 20.052 1.682 -3.433 -1.113 C12 5UW 17 5UW C14 C18 C 0 1 N N N 34.898 29.489 20.591 0.312 0.889 0.234 C14 5UW 18 5UW N16 N1 N 0 1 N N N 36.734 27.932 20.768 -2.108 0.844 0.602 N16 5UW 19 5UW C18 C19 C 0 1 N N N 38.280 26.181 20.328 -3.968 1.074 -0.978 C18 5UW 20 5UW C19 C20 C 0 1 N N N 38.370 24.692 20.109 -5.347 0.521 -1.347 C19 5UW 21 5UW N20 N2 N 0 1 N N N 37.665 24.394 18.909 -6.245 0.631 -0.190 N20 5UW 22 5UW H1 H1 H 0 1 N N N 31.093 31.107 17.487 1.888 -3.324 2.253 H1 5UW 23 5UW H2 H2 H 0 1 N N N 33.044 32.481 21.746 1.480 -1.731 -2.389 H2 5UW 24 5UW H3 H3 H 0 1 N N N 35.526 28.452 22.392 -1.194 0.508 -1.259 H3 5UW 25 5UW H4 H4 H 0 1 N N N 34.752 27.399 21.159 -0.988 -0.801 -0.071 H4 5UW 26 5UW H5 H5 H 0 1 N N N 36.584 26.037 21.589 -3.277 -0.763 -0.083 H5 5UW 27 5UW H6 H6 H 0 1 N N N 35.721 24.213 18.242 -5.654 -1.206 0.642 H6 5UW 28 5UW H7 H7 H 0 1 N N N 35.995 23.811 19.971 -6.451 -0.087 1.774 H7 5UW 29 5UW H8 H8 H 0 1 N N N 36.017 26.686 18.683 -4.008 -0.229 2.212 H8 5UW 30 5UW H9 H9 H 0 1 N N N 34.886 26.087 19.944 -4.481 1.408 1.696 H9 5UW 31 5UW H10 H10 H 0 1 N N N 32.976 28.955 21.279 1.228 0.452 -1.667 H10 5UW 32 5UW H11 H11 H 0 1 N N N 31.960 29.546 23.348 3.206 1.473 -2.290 H11 5UW 33 5UW H12 H12 H 0 1 N N N 32.292 30.143 25.692 5.321 2.597 -1.719 H12 5UW 34 5UW H13 H13 H 0 1 N N N 34.416 31.134 26.421 6.043 2.744 0.630 H13 5UW 35 5UW H14 H14 H 0 1 N N N 36.165 31.589 24.751 4.649 1.768 2.410 H14 5UW 36 5UW H15 H15 H 0 1 N N N 35.808 31.008 22.385 2.529 0.651 1.840 H15 5UW 37 5UW H16 H16 H 0 1 N N N 32.339 29.474 18.827 1.681 -0.914 1.792 H16 5UW 38 5UW H17 H17 H 0 1 N N N 30.827 33.392 18.288 1.883 -4.938 0.393 H17 5UW 39 5UW H18 H18 H 0 1 N N N 31.828 34.099 20.389 1.682 -4.141 -1.928 H18 5UW 40 5UW H19 H19 H 0 1 N N N 34.735 29.262 19.527 0.280 1.970 0.097 H19 5UW 41 5UW H20 H20 H 0 1 N N N 35.617 30.317 20.683 0.486 0.660 1.285 H20 5UW 42 5UW H21 H21 H 0 1 N N N 37.446 28.278 21.379 -2.118 1.851 0.543 H21 5UW 43 5UW H23 H23 H 0 1 N N N 38.926 26.474 21.168 -4.059 2.124 -0.701 H23 5UW 44 5UW H24 H24 H 0 1 N N N 38.598 26.711 19.418 -3.297 0.979 -1.831 H24 5UW 45 5UW H25 H25 H 0 1 N N N 37.913 24.159 20.956 -5.756 1.093 -2.180 H25 5UW 46 5UW H26 H26 H 0 1 N N N 39.423 24.390 20.011 -5.253 -0.525 -1.636 H26 5UW 47 5UW H27 H27 H 0 1 N N N 37.890 23.467 18.610 -7.186 0.361 -0.437 H27 5UW 48 # 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 5UW C10 C11 DOUB Y N 1 5UW C10 C09 SING Y N 2 5UW C11 C12 SING Y N 3 5UW N20 C21 SING N N 4 5UW N20 C19 SING N N 5 5UW C21 C22 SING N N 6 5UW C09 C08 DOUB Y N 7 5UW C22 C17 SING N N 8 5UW C12 C13 DOUB Y N 9 5UW C19 C18 SING N N 10 5UW C18 C17 SING N N 11 5UW C08 C13 SING Y N 12 5UW C08 C01 SING N N 13 5UW C14 C01 SING N N 14 5UW C14 C15 SING N N 15 5UW C17 N16 SING N N 16 5UW N16 C15 SING N N 17 5UW C01 C02 SING N N 18 5UW C02 C07 DOUB Y N 19 5UW C02 C03 SING Y N 20 5UW C07 C06 SING Y N 21 5UW C03 C04 DOUB Y N 22 5UW C06 C05 DOUB Y N 23 5UW C04 C05 SING Y N 24 5UW C10 H1 SING N N 25 5UW C13 H2 SING N N 26 5UW C15 H3 SING N N 27 5UW C15 H4 SING N N 28 5UW C17 H5 SING N N 29 5UW C21 H6 SING N N 30 5UW C21 H7 SING N N 31 5UW C22 H8 SING N N 32 5UW C22 H9 SING N N 33 5UW C01 H10 SING N N 34 5UW C03 H11 SING N N 35 5UW C04 H12 SING N N 36 5UW C05 H13 SING N N 37 5UW C06 H14 SING N N 38 5UW C07 H15 SING N N 39 5UW C09 H16 SING N N 40 5UW C11 H17 SING N N 41 5UW C12 H18 SING N N 42 5UW C14 H19 SING N N 43 5UW C14 H20 SING N N 44 5UW N16 H21 SING N N 45 5UW C18 H23 SING N N 46 5UW C18 H24 SING N N 47 5UW C19 H25 SING N N 48 5UW C19 H26 SING N N 49 5UW N20 H27 SING N N 50 # 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 5UW InChI InChI 1.03 "InChI=1S/C20H26N2/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)13-16-22-19-11-14-21-15-12-19/h1-10,19-22H,11-16H2" 5UW InChIKey InChI 1.03 XSQZAMQEHSISJA-UHFFFAOYSA-N 5UW SMILES_CANONICAL CACTVS 3.385 "C1CC(CCN1)NCCC(c2ccccc2)c3ccccc3" 5UW SMILES CACTVS 3.385 "C1CC(CCN1)NCCC(c2ccccc2)c3ccccc3" 5UW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)C(CCNC2CCNCC2)c3ccccc3" 5UW SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)C(CCNC2CCNCC2)c3ccccc3" # 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 5UW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-(3,3-diphenylpropyl)piperidin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5UW "Create component" 2015-12-03 RCSB 5UW "Initial release" 2018-05-23 RCSB #