data_S94 # _chem_comp.id S94 _chem_comp.name "4-phenoxy-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-16 _chem_comp.pdbx_modified_date 2015-04-03 _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 336.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S94 _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 4X6Y _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 S94 C18 C1 C 0 1 Y N N -6.516 8.835 26.423 7.624 1.354 1.054 C18 S94 1 S94 C23 C2 C 0 1 Y N N -2.424 0.499 38.628 -7.854 0.167 0.615 C23 S94 2 S94 C16 C3 C 0 1 Y N N -6.446 8.739 27.795 7.398 -0.003 0.919 C16 S94 3 S94 C17 C4 C 0 1 Y N N -5.538 8.248 25.655 6.736 2.261 0.505 C17 S94 4 S94 C22 C5 C 0 1 Y N N -3.301 0.096 37.643 -6.873 -0.806 0.661 C22 S94 5 S94 C24 C6 C 0 1 Y N N -1.469 1.448 38.346 -7.544 1.446 0.191 C24 S94 6 S94 C15 C7 C 0 1 Y N N -5.405 8.061 28.392 6.287 -0.454 0.231 C15 S94 7 S94 C14 C8 C 0 1 Y N N -4.501 7.578 26.266 5.622 1.810 -0.178 C14 S94 8 S94 C21 C9 C 0 1 Y N N -3.230 0.632 36.375 -5.578 -0.501 0.290 C21 S94 9 S94 C25 C10 C 0 1 Y N N -1.395 1.988 37.082 -6.250 1.756 -0.181 C25 S94 10 S94 C10 C11 C 0 1 Y N N -4.415 7.471 27.637 5.402 0.453 -0.322 C10 S94 11 S94 C20 C12 C 0 1 Y N N -2.267 1.581 36.093 -5.263 0.784 -0.130 C20 S94 12 S94 C6 C13 C 0 1 N N N -3.581 4.779 31.081 0.841 -1.096 0.295 C6 S94 13 S94 C4 C14 C 0 1 N N N -4.053 2.208 33.477 -1.883 0.347 -1.424 C4 S94 14 S94 C12 C15 C 0 1 N N N -1.834 1.901 32.531 -2.495 -0.144 0.950 C12 S94 15 S94 C3 C16 C 0 1 N N N -2.212 7.500 28.883 4.102 -1.536 -1.369 C3 S94 16 S94 C9 C17 C 0 1 N N N -3.951 3.701 33.258 -0.881 -0.811 -1.421 C9 S94 17 S94 C13 C18 C 0 1 N N N -1.801 3.371 32.167 -1.500 -1.309 0.980 C13 S94 18 S94 C2 C19 C 0 1 N N R -3.281 6.726 28.198 4.187 -0.039 -1.067 C2 S94 19 S94 C1 C20 C 0 1 N N S -3.110 6.618 29.685 3.197 -0.918 -0.301 C1 S94 20 S94 C7 C21 C 0 1 N N N -2.697 1.596 33.730 -3.036 0.022 -0.471 C7 S94 21 S94 N8 N1 N 0 1 N N N -3.106 3.997 32.132 -0.465 -1.073 -0.036 N8 S94 22 S94 N5 N2 N 0 1 N N N -2.672 5.393 30.267 1.775 -0.772 -0.621 N5 S94 23 S94 O11 O1 O 0 1 N N N -4.765 4.955 30.849 1.177 -1.410 1.421 O11 S94 24 S94 O19 O2 O 0 1 N N N -2.083 2.205 34.858 -3.989 1.087 -0.496 O19 S94 25 S94 H1 H1 H 0 1 N N N -7.331 9.366 25.955 8.492 1.706 1.591 H1 S94 26 S94 H2 H2 H 0 1 N N N -2.487 0.071 39.618 -8.866 -0.074 0.906 H2 S94 27 S94 H3 H3 H 0 1 N N N -7.210 9.197 28.406 8.090 -0.711 1.351 H3 S94 28 S94 H4 H4 H 0 1 N N N -5.583 8.312 24.578 6.912 3.321 0.611 H4 S94 29 S94 H5 H5 H 0 1 N N N -4.051 -0.648 37.867 -7.119 -1.805 0.989 H5 S94 30 S94 H6 H6 H 0 1 N N N -0.780 1.768 39.113 -8.313 2.203 0.152 H6 S94 31 S94 H7 H7 H 0 1 N N N -5.365 7.991 29.469 6.111 -1.514 0.125 H7 S94 32 S94 H8 H8 H 0 1 N N N -3.735 7.125 25.654 4.928 2.518 -0.606 H8 S94 33 S94 H9 H9 H 0 1 N N N -3.921 0.313 35.609 -4.812 -1.261 0.326 H9 S94 34 S94 H10 H10 H 0 1 N N N -0.648 2.737 36.862 -6.009 2.755 -0.512 H10 S94 35 S94 H11 H11 H 0 1 N N N -4.700 2.017 34.346 -1.386 1.260 -1.094 H11 S94 36 S94 H12 H12 H 0 1 N N N -4.494 1.744 32.582 -2.273 0.489 -2.432 H12 S94 37 S94 H13 H13 H 0 1 N N N -2.223 1.338 31.670 -3.319 -0.353 1.632 H13 S94 38 S94 H14 H14 H 0 1 N N N -0.807 1.573 32.749 -1.992 0.773 1.258 H14 S94 39 S94 H15 H15 H 0 1 N N N -1.157 7.224 28.740 3.639 -1.834 -2.309 H15 S94 40 S94 H16 H16 H 0 1 N N N -2.296 8.593 28.970 4.924 -2.166 -1.029 H16 S94 41 S94 H17 H17 H 0 1 N N N -3.528 4.169 34.159 -1.352 -1.703 -1.835 H17 S94 42 S94 H18 H18 H 0 1 N N N -4.956 4.107 33.071 -0.012 -0.544 -2.022 H18 S94 43 S94 H19 H19 H 0 1 N N N -1.342 3.471 31.172 -1.037 -1.369 1.965 H19 S94 44 S94 H20 H20 H 0 1 N N N -1.184 3.898 32.910 -2.021 -2.241 0.764 H20 S94 45 S94 H21 H21 H 0 1 N N N -2.942 5.854 27.619 3.781 0.648 -1.809 H21 S94 46 S94 H22 H22 H 0 1 N N N -3.873 7.163 30.260 3.424 -1.141 0.742 H22 S94 47 S94 H23 H23 H 0 1 N N N -2.791 0.508 33.862 -3.518 -0.904 -0.787 H23 S94 48 S94 H24 H24 H 0 1 N N N -1.765 5.011 30.092 1.505 -0.442 -1.492 H24 S94 49 # 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 S94 C17 C14 DOUB Y N 1 S94 C17 C18 SING Y N 2 S94 C14 C10 SING Y N 3 S94 C18 C16 DOUB Y N 4 S94 C10 C2 SING N N 5 S94 C10 C15 DOUB Y N 6 S94 C16 C15 SING Y N 7 S94 C2 C3 SING N N 8 S94 C2 C1 SING N N 9 S94 C3 C1 SING N N 10 S94 C1 N5 SING N N 11 S94 N5 C6 SING N N 12 S94 O11 C6 DOUB N N 13 S94 C6 N8 SING N N 14 S94 N8 C13 SING N N 15 S94 N8 C9 SING N N 16 S94 C13 C12 SING N N 17 S94 C12 C7 SING N N 18 S94 C9 C4 SING N N 19 S94 C4 C7 SING N N 20 S94 C7 O19 SING N N 21 S94 O19 C20 SING N N 22 S94 C20 C21 DOUB Y N 23 S94 C20 C25 SING Y N 24 S94 C21 C22 SING Y N 25 S94 C25 C24 DOUB Y N 26 S94 C22 C23 DOUB Y N 27 S94 C24 C23 SING Y N 28 S94 C18 H1 SING N N 29 S94 C23 H2 SING N N 30 S94 C16 H3 SING N N 31 S94 C17 H4 SING N N 32 S94 C22 H5 SING N N 33 S94 C24 H6 SING N N 34 S94 C15 H7 SING N N 35 S94 C14 H8 SING N N 36 S94 C21 H9 SING N N 37 S94 C25 H10 SING N N 38 S94 C4 H11 SING N N 39 S94 C4 H12 SING N N 40 S94 C12 H13 SING N N 41 S94 C12 H14 SING N N 42 S94 C3 H15 SING N N 43 S94 C3 H16 SING N N 44 S94 C9 H17 SING N N 45 S94 C9 H18 SING N N 46 S94 C13 H19 SING N N 47 S94 C13 H20 SING N N 48 S94 C2 H21 SING N N 49 S94 C1 H22 SING N N 50 S94 C7 H23 SING N N 51 S94 N5 H24 SING N N 52 # 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 S94 SMILES ACDLabs 12.01 "O=C(NC2CC2c1ccccc1)N4CCC(Oc3ccccc3)CC4" S94 InChI InChI 1.03 "InChI=1S/C21H24N2O2/c24-21(22-20-15-19(20)16-7-3-1-4-8-16)23-13-11-18(12-14-23)25-17-9-5-2-6-10-17/h1-10,18-20H,11-15H2,(H,22,24)/t19-,20+/m1/s1" S94 InChIKey InChI 1.03 SAKQSHLUPVUJDT-UXHICEINSA-N S94 SMILES_CANONICAL CACTVS 3.385 "O=C(N[C@H]1C[C@@H]1c2ccccc2)N3CC[C@@H](CC3)Oc4ccccc4" S94 SMILES CACTVS 3.385 "O=C(N[CH]1C[CH]1c2ccccc2)N3CC[CH](CC3)Oc4ccccc4" S94 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)[C@H]2C[C@@H]2NC(=O)N3CCC(CC3)Oc4ccccc4" S94 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C2CC2NC(=O)N3CCC(CC3)Oc4ccccc4" # 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 S94 "SYSTEMATIC NAME" ACDLabs 12.01 "4-phenoxy-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide" S94 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-phenoxy-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S94 "Create component" 2014-12-16 PDBJ S94 "Initial release" 2015-04-08 RCSB #