data_P43 # _chem_comp.id P43 _chem_comp.name "1-{3-[1-({5-[(2-fluorophenyl)ethynyl]furan-2-yl}carbonyl)piperidin-4-yl]phenyl}methanamine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H23 F N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-04 _chem_comp.pdbx_modified_date 2014-09-05 _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 402.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P43 _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 4A6L _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 P43 C1 C1 C 0 1 N N N 34.797 45.363 7.077 -3.621 -0.812 0.125 C1 P43 1 P43 C2 C2 C 0 1 Y N N 32.193 55.816 6.106 4.661 1.602 2.191 C2 P43 2 P43 C3 C3 C 0 1 Y N N 31.772 54.628 5.437 3.917 0.633 1.543 C3 P43 3 P43 C4 C4 C 0 1 Y N N 31.514 53.466 6.207 4.040 0.465 0.177 C4 P43 4 P43 C5 C5 C 0 1 Y N N 31.670 53.418 7.691 4.908 1.265 -0.542 C5 P43 5 P43 C6 C6 C 0 1 Y N N 32.074 54.586 8.358 5.651 2.235 0.104 C6 P43 6 P43 C7 C7 C 0 1 Y N N 32.339 55.802 7.576 5.528 2.402 1.471 C7 P43 7 P43 C8 C8 C 0 1 N N N 32.148 54.532 9.890 6.597 3.107 -0.680 C8 P43 8 P43 N9 N9 N 0 1 N N N 33.387 54.081 10.393 5.887 4.308 -1.141 N9 P43 9 P43 C10 C10 C 0 1 N N N 31.050 52.186 5.522 3.230 -0.592 -0.528 C10 P43 10 P43 C11 C11 C 0 1 N N N 32.290 51.250 5.187 3.576 -1.968 0.047 C11 P43 11 P43 C12 C12 C 0 1 N N N 31.636 49.945 4.668 2.776 -3.043 -0.695 C12 P43 12 P43 N13 N13 N 0 1 N N N 30.673 49.284 5.708 1.349 -2.702 -0.628 N13 P43 13 P43 C14 C14 C 0 1 N N N 29.494 50.123 6.090 0.919 -1.369 -1.071 C14 P43 14 P43 C15 C15 C 0 1 N N N 29.849 51.585 6.405 1.739 -0.312 -0.324 C15 P43 15 P43 C16 C16 C 0 1 N N N 30.899 48.063 6.237 0.450 -3.595 -0.168 C16 P43 16 P43 O17 O17 O 0 1 N N N 30.127 47.539 7.117 0.799 -4.734 0.086 O17 P43 17 P43 C18 C18 C 0 1 Y N N 32.108 47.275 5.800 -0.945 -3.196 0.027 C18 P43 18 P43 O19 O19 O 0 1 Y N N 32.874 46.694 6.769 -1.432 -1.943 -0.094 O19 P43 19 P43 C20 C20 C 0 1 Y N N 33.907 46.036 6.211 -2.754 -1.952 0.156 C20 P43 20 P43 C21 C21 C 0 1 Y N N 33.878 46.153 4.842 -3.134 -3.249 0.446 C21 P43 21 P43 C22 C22 C 0 1 Y N N 32.660 46.990 4.578 -1.986 -4.038 0.359 C22 P43 22 P43 C23 C23 C 0 1 N N N 35.526 44.761 7.760 -4.331 0.122 0.101 C23 P43 23 P43 C24 C24 C 0 1 Y N N 36.414 44.027 8.591 -5.197 1.262 0.071 C24 P43 24 P43 C25 C25 C 0 1 Y N N 35.945 43.648 9.912 -6.560 1.117 0.350 C25 P43 25 P43 C26 C26 C 0 1 Y N N 36.840 42.899 10.780 -7.387 2.220 0.320 C26 P43 26 P43 C27 C27 C 0 1 Y N N 38.158 42.562 10.280 -6.874 3.468 0.013 C27 P43 27 P43 C28 C28 C 0 1 Y N N 38.583 42.921 8.944 -5.528 3.622 -0.265 C28 P43 28 P43 C29 C29 C 0 1 Y N N 37.739 43.680 8.080 -4.683 2.529 -0.233 C29 P43 29 P43 F30 F30 F 0 1 N N N 38.211 44.069 6.815 -3.367 2.681 -0.500 F30 P43 30 P43 H2 H2 H 0 1 N N N 32.402 56.714 5.544 4.561 1.737 3.257 H2 P43 31 P43 H3 H3 H 0 1 N N N 31.652 54.614 4.364 3.239 0.007 2.106 H3 P43 32 P43 H7 H7 H 0 1 N N N 32.646 56.703 8.086 6.110 3.159 1.977 H7 P43 33 P43 H5 H5 H 0 1 N N N 31.477 52.507 8.238 5.005 1.133 -1.610 H5 P43 34 P43 H10 H10 H 0 1 N N N 30.608 52.475 4.557 3.460 -0.576 -1.593 H10 P43 35 P43 H81C H81C H 0 0 N N N 31.965 55.544 10.280 7.432 3.401 -0.044 H81C P43 36 P43 H82C H82C H 0 0 N N N 31.361 53.852 10.250 6.972 2.554 -1.541 H82C P43 37 P43 H91N H91N H 0 0 N N N 33.359 54.073 11.393 5.475 4.804 -0.366 H91N P43 38 P43 H92N H92N H 0 0 N N N 33.566 53.156 10.057 6.501 4.910 -1.670 H92N P43 39 P43 H111 H111 H 0 0 N N N 32.927 51.704 4.413 4.642 -2.157 -0.077 H111 P43 40 P43 H112 H112 H 0 0 N N N 32.890 51.056 6.088 3.322 -1.993 1.107 H112 P43 41 P43 H121 H121 H 0 0 N N N 31.062 50.179 3.759 3.094 -3.080 -1.737 H121 P43 42 P43 H122 H122 H 0 0 N N N 32.433 49.227 4.424 2.943 -4.012 -0.226 H122 P43 43 P43 H141 H141 H 0 0 N N N 28.776 50.112 5.257 1.085 -1.269 -2.144 H141 P43 44 P43 H142 H142 H 0 0 N N N 29.027 49.680 6.982 -0.140 -1.233 -0.849 H142 P43 45 P43 H151 H151 H 0 0 N N N 30.137 51.648 7.465 1.503 -0.353 0.739 H151 P43 46 P43 H152 H152 H 0 0 N N N 28.954 52.201 6.232 1.499 0.677 -0.713 H152 P43 47 P43 H22 H22 H 0 1 N N N 32.291 47.306 3.614 -1.924 -5.104 0.522 H22 P43 48 P43 H21 H21 H 0 1 N N N 34.570 45.739 4.124 -4.130 -3.588 0.690 H21 P43 49 P43 H25 H25 H 0 1 N N N 34.953 43.917 10.243 -6.963 0.144 0.589 H25 P43 50 P43 H26 H26 H 0 1 N N N 36.531 42.602 11.771 -8.439 2.108 0.536 H26 P43 51 P43 H27 H27 H 0 1 N N N 38.842 42.028 10.923 -7.528 4.327 -0.009 H27 P43 52 P43 H28 H28 H 0 1 N N N 39.556 42.609 8.595 -5.135 4.600 -0.504 H28 P43 53 # 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 P43 C1 C20 SING N N 1 P43 C1 C23 TRIP N N 2 P43 C2 C3 SING Y N 3 P43 C2 C7 DOUB Y N 4 P43 C3 C4 DOUB Y N 5 P43 C4 C5 SING Y N 6 P43 C4 C10 SING N N 7 P43 C5 C6 DOUB Y N 8 P43 C6 C7 SING Y N 9 P43 C6 C8 SING N N 10 P43 C8 N9 SING N N 11 P43 C10 C11 SING N N 12 P43 C10 C15 SING N N 13 P43 C11 C12 SING N N 14 P43 C12 N13 SING N N 15 P43 N13 C14 SING N N 16 P43 N13 C16 SING N N 17 P43 C14 C15 SING N N 18 P43 C16 O17 DOUB N N 19 P43 C16 C18 SING N N 20 P43 C18 O19 SING Y N 21 P43 C18 C22 DOUB Y N 22 P43 O19 C20 SING Y N 23 P43 C20 C21 DOUB Y N 24 P43 C21 C22 SING Y N 25 P43 C23 C24 SING N N 26 P43 C24 C25 SING Y N 27 P43 C24 C29 DOUB Y N 28 P43 C25 C26 DOUB Y N 29 P43 C26 C27 SING Y N 30 P43 C27 C28 DOUB Y N 31 P43 C28 C29 SING Y N 32 P43 C29 F30 SING N N 33 P43 C2 H2 SING N N 34 P43 C3 H3 SING N N 35 P43 C7 H7 SING N N 36 P43 C5 H5 SING N N 37 P43 C10 H10 SING N N 38 P43 C8 H81C SING N N 39 P43 C8 H82C SING N N 40 P43 N9 H91N SING N N 41 P43 N9 H92N SING N N 42 P43 C11 H111 SING N N 43 P43 C11 H112 SING N N 44 P43 C12 H121 SING N N 45 P43 C12 H122 SING N N 46 P43 C14 H141 SING N N 47 P43 C14 H142 SING N N 48 P43 C15 H151 SING N N 49 P43 C15 H152 SING N N 50 P43 C22 H22 SING N N 51 P43 C21 H21 SING N N 52 P43 C25 H25 SING N N 53 P43 C26 H26 SING N N 54 P43 C27 H27 SING N N 55 P43 C28 H28 SING N N 56 # 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 P43 SMILES ACDLabs 12.01 "O=C(c2oc(C#Cc1ccccc1F)cc2)N4CCC(c3cccc(c3)CN)CC4" P43 InChI InChI 1.03 "InChI=1S/C25H23FN2O2/c26-23-7-2-1-5-20(23)8-9-22-10-11-24(30-22)25(29)28-14-12-19(13-15-28)21-6-3-4-18(16-21)17-27/h1-7,10-11,16,19H,12-15,17,27H2" P43 InChIKey InChI 1.03 FTLQSQQQFMZPKO-UHFFFAOYSA-N P43 SMILES_CANONICAL CACTVS 3.385 "NCc1cccc(c1)C2CCN(CC2)C(=O)c3oc(cc3)C#Cc4ccccc4F" P43 SMILES CACTVS 3.385 "NCc1cccc(c1)C2CCN(CC2)C(=O)c3oc(cc3)C#Cc4ccccc4F" P43 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)C#Cc2ccc(o2)C(=O)N3CCC(CC3)c4cccc(c4)CN)F" P43 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)C#Cc2ccc(o2)C(=O)N3CCC(CC3)c4cccc(c4)CN)F" # 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 P43 "SYSTEMATIC NAME" ACDLabs 12.01 "{4-[3-(aminomethyl)phenyl]piperidin-1-yl}{5-[(2-fluorophenyl)ethynyl]furan-2-yl}methanone" P43 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-fluorophenyl)ethynyl]furan-2-yl]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 P43 "Create component" 2011-11-04 EBI P43 "Modify value order" 2011-12-05 EBI P43 "Modify descriptor" 2014-09-05 RCSB #