data_798 # _chem_comp.id 798 _chem_comp.name "{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-20 _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 363.473 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 798 _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 3FUN _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 798 O8 O8 O 0 1 N N N -24.815 1.258 0.469 -0.902 3.851 -0.215 O8 798 1 798 C7 C7 C 0 1 N N N -25.366 0.320 0.982 -0.711 2.654 -0.124 C7 798 2 798 C9 C9 C 0 1 Y N N -24.752 -0.475 2.100 -1.855 1.723 -0.112 C9 798 3 798 C10 C10 C 0 1 Y N N -24.428 0.124 3.311 -3.058 2.101 0.494 C10 798 4 798 C11 C11 C 0 1 Y N N -23.868 -0.644 4.340 -4.117 1.238 0.505 C11 798 5 798 C12 C12 C 0 1 Y N N -23.624 -2.012 4.168 -3.999 -0.021 -0.089 C12 798 6 798 C15 C15 C 0 1 Y N N -23.021 -2.845 5.272 -5.148 -0.955 -0.076 C15 798 7 798 C16 C16 C 0 1 Y N N -23.250 -2.465 6.600 -6.331 -0.651 0.489 C16 798 8 798 S17 S17 S 0 1 Y N N -22.425 -3.631 7.644 -7.425 -1.949 0.322 S17 798 9 798 C18 C18 C 0 1 Y N N -21.705 -4.627 6.322 -6.232 -2.913 -0.535 C18 798 10 798 C19 C19 C 0 1 Y N N -22.167 -3.994 5.125 -5.099 -2.224 -0.656 C19 798 11 798 C13 C13 C 0 1 Y N N -23.962 -2.595 2.956 -2.799 -0.399 -0.694 C13 798 12 798 C14 C14 C 0 1 Y N N -24.510 -1.830 1.921 -1.740 0.464 -0.711 C14 798 13 798 C6 C6 C 0 1 Y N N -26.703 -0.040 0.458 0.666 2.131 -0.034 C6 798 14 798 C5 C5 C 0 1 Y N N -26.818 -0.492 -0.857 1.755 2.991 -0.208 C5 798 15 798 C4 C4 C 0 1 Y N N -28.093 -0.834 -1.370 3.038 2.499 -0.123 C4 798 16 798 C3 C3 C 0 1 Y N N -29.182 -0.709 -0.518 3.252 1.150 0.137 C3 798 17 798 C2 C2 C 0 1 Y N N -29.034 -0.240 0.777 2.172 0.292 0.311 C2 798 18 798 C1 C1 C 0 1 Y N N -27.790 0.090 1.292 0.886 0.776 0.233 C1 798 19 798 O20 O20 O 0 1 N N N -30.461 -1.041 -0.915 4.518 0.670 0.220 O20 798 20 798 C21 C21 C 0 1 N N N -30.653 -1.884 -2.030 4.666 -0.726 0.490 C21 798 21 798 C22 C22 C 0 1 N N R -32.001 -2.550 -1.881 6.154 -1.079 0.547 C22 798 22 798 N23 N23 N 0 1 N N N -33.119 -1.651 -1.653 6.774 -0.912 -0.785 N23 798 23 798 C24 C24 C 0 1 N N N -34.239 -2.476 -1.178 7.771 -1.981 -0.976 C24 798 24 798 C25 C25 C 0 1 N N N -33.598 -3.671 -0.486 7.744 -2.863 0.290 C25 798 25 798 C26 C26 C 0 1 N N N -32.088 -3.505 -0.694 6.339 -2.580 0.883 C26 798 26 798 H10 H10 H 0 1 N N N -24.607 1.179 3.459 -3.149 3.074 0.954 H10 798 27 798 H11 H11 H 0 1 N N N -23.621 -0.174 5.280 -5.045 1.529 0.973 H11 798 28 798 H16 H16 H 0 1 N N N -23.827 -1.613 6.928 -6.556 0.285 0.981 H16 798 29 798 H18 H18 H 0 1 N N N -21.073 -5.498 6.413 -6.395 -3.912 -0.912 H18 798 30 798 H19 H19 H 0 1 N N N -21.886 -4.364 4.150 -4.222 -2.613 -1.153 H19 798 31 798 H13 H13 H 0 1 N N N -23.800 -3.653 2.809 -2.709 -1.372 -1.153 H13 798 32 798 H14 H14 H 0 1 N N N -24.746 -2.297 0.976 -0.813 0.173 -1.182 H14 798 33 798 H5 H5 H 0 1 N N N -25.940 -0.581 -1.480 1.590 4.039 -0.410 H5 798 34 798 H4 H4 H 0 1 N N N -28.214 -1.179 -2.386 3.879 3.162 -0.258 H4 798 35 798 H2 H2 H 0 1 N N N -29.909 -0.129 1.400 2.342 -0.756 0.512 H2 798 36 798 H1 H1 H 0 1 N N N -27.678 0.436 2.309 0.047 0.110 0.374 H1 798 37 798 H21 H21 H 0 1 N N N -30.625 -1.293 -2.958 4.199 -0.963 1.446 H21 798 38 798 H21A H21A H 0 0 N N N -29.856 -2.640 -2.080 4.186 -1.301 -0.302 H21A 798 39 798 H22 H22 H 0 1 N N N -32.077 -3.055 -2.855 6.662 -0.458 1.284 H22 798 40 798 HN23 HN23 H 0 0 N N N -32.878 -0.963 -0.968 6.077 -0.932 -1.514 HN23 798 41 798 H24 H24 H 0 1 N N N -34.871 -1.911 -0.477 7.510 -2.579 -1.850 H24 798 42 798 H24A H24A H 0 0 N N N -34.894 -2.788 -2.005 8.762 -1.546 -1.104 H24A 798 43 798 H25 H25 H 0 1 N N N -33.846 -3.681 0.586 7.846 -3.916 0.028 H25 798 44 798 H25A H25A H 0 0 N N N -33.962 -4.623 -0.900 8.527 -2.562 0.986 H25A 798 45 798 H26 H26 H 0 1 N N N -31.601 -4.467 -0.912 6.330 -2.742 1.961 H26 798 46 798 H26A H26A H 0 0 N N N -31.572 -3.125 0.200 5.578 -3.187 0.393 H26A 798 47 # 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 798 O8 C7 DOUB N N 1 798 C6 C7 SING N N 2 798 C7 C9 SING N N 3 798 C14 C9 DOUB Y N 4 798 C9 C10 SING Y N 5 798 C10 C11 DOUB Y N 6 798 C10 H10 SING N N 7 798 C12 C11 SING Y N 8 798 C11 H11 SING N N 9 798 C13 C12 DOUB Y N 10 798 C12 C15 SING Y N 11 798 C19 C15 SING Y N 12 798 C15 C16 DOUB Y N 13 798 C16 S17 SING Y N 14 798 C16 H16 SING N N 15 798 C18 S17 SING Y N 16 798 C19 C18 DOUB Y N 17 798 C18 H18 SING N N 18 798 C19 H19 SING N N 19 798 C14 C13 SING Y N 20 798 C13 H13 SING N N 21 798 C14 H14 SING N N 22 798 C5 C6 DOUB Y N 23 798 C6 C1 SING Y N 24 798 C4 C5 SING Y N 25 798 C5 H5 SING N N 26 798 C4 C3 DOUB Y N 27 798 C4 H4 SING N N 28 798 O20 C3 SING N N 29 798 C3 C2 SING Y N 30 798 C2 C1 DOUB Y N 31 798 C2 H2 SING N N 32 798 C1 H1 SING N N 33 798 C21 O20 SING N N 34 798 C21 C22 SING N N 35 798 C21 H21 SING N N 36 798 C21 H21A SING N N 37 798 C22 N23 SING N N 38 798 C22 C26 SING N N 39 798 C22 H22 SING N N 40 798 N23 C24 SING N N 41 798 N23 HN23 SING N N 42 798 C24 C25 SING N N 43 798 C24 H24 SING N N 44 798 C24 H24A SING N N 45 798 C26 C25 SING N N 46 798 C25 H25 SING N N 47 798 C25 H25A SING N N 48 798 C26 H26 SING N N 49 798 C26 H26A 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 798 SMILES ACDLabs 10.04 "O=C(c2ccc(c1ccsc1)cc2)c4ccc(OCC3NCCC3)cc4" 798 SMILES_CANONICAL CACTVS 3.341 "O=C(c1ccc(OC[C@H]2CCCN2)cc1)c3ccc(cc3)c4cscc4" 798 SMILES CACTVS 3.341 "O=C(c1ccc(OC[CH]2CCCN2)cc1)c3ccc(cc3)c4cscc4" 798 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2ccsc2)C(=O)c3ccc(cc3)OC[C@H]4CCCN4" 798 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2ccsc2)C(=O)c3ccc(cc3)OCC4CCCN4" 798 InChI InChI 1.03 "InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1" 798 InChIKey InChI 1.03 VUWFJUJWAWMRQN-HXUWFJFHSA-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 798 "SYSTEMATIC NAME" ACDLabs 10.04 "{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone" 798 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]-(4-thiophen-3-ylphenyl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 798 "Create component" 2009-01-20 RCSB 798 "Modify aromatic_flag" 2011-06-04 RCSB 798 "Modify descriptor" 2011-06-04 RCSB #