data_N2T # _chem_comp.id N2T _chem_comp.name "(2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H25 F2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-17 _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 397.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N2T _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2FKY _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 N2T C1 C1 C 0 1 Y N N 22.027 16.349 105.645 4.962 2.257 -0.678 C1 N2T 1 N2T C2 C2 C 0 1 Y N N 20.905 16.134 106.499 3.773 1.620 -0.977 C2 N2T 2 N2T C3 C3 C 0 1 Y N N 20.906 14.922 107.292 3.149 0.826 -0.014 C3 N2T 3 N2T C4 C4 C 0 1 Y N N 22.027 14.056 107.195 3.730 0.686 1.249 C4 N2T 4 N2T C5 C5 C 0 1 Y N N 23.153 14.268 106.312 4.922 1.324 1.534 C5 N2T 5 N2T C6 C6 C 0 1 Y N N 23.120 15.448 105.506 5.535 2.109 0.575 C6 N2T 6 N2T C10 C10 C 0 1 N N N 19.731 14.607 108.140 1.877 0.143 -0.326 C10 N2T 7 N2T C11 C11 C 0 1 N N N 18.519 15.494 108.176 0.521 0.567 0.174 C11 N2T 8 N2T N12 N12 N 0 1 N N N 17.786 15.050 109.394 -0.460 -0.381 -0.371 N12 N2T 9 N2T C13 C13 C 0 1 N N S 18.443 13.943 110.054 0.313 -1.342 -1.169 C13 N2T 10 N2T C14 C14 C 0 1 N N N 19.528 13.516 109.110 1.759 -0.931 -1.086 C14 N2T 11 N2T C17 C17 C 0 1 Y N N 18.355 13.546 111.486 0.143 -2.735 -0.620 C17 N2T 12 N2T C19 C19 C 0 1 Y N N 17.459 12.473 111.906 0.116 -2.941 0.747 C19 N2T 13 N2T C20 C20 C 0 1 Y N N 17.430 12.046 113.292 -0.044 -4.218 1.251 C20 N2T 14 N2T C21 C21 C 0 1 Y N N 18.315 12.724 114.238 -0.167 -5.291 0.388 C21 N2T 15 N2T C22 C22 C 0 1 Y N N 19.230 13.790 113.846 -0.135 -5.086 -0.979 C22 N2T 16 N2T C23 C23 C 0 1 Y N N 19.225 14.215 112.445 0.021 -3.808 -1.483 C23 N2T 17 N2T C8 C8 C 0 1 N N N 16.538 15.520 109.626 -1.794 -0.374 -0.174 C8 N2T 18 N2T N1 N1 N 0 1 N N N 16.481 16.890 109.704 -2.407 0.750 0.248 N1 N2T 19 N2T C35 C35 C 0 1 N N N 15.355 17.730 109.403 -3.813 0.986 -0.087 C35 N2T 20 N2T F40 F40 F 0 1 N N N 21.950 12.998 107.980 3.132 -0.081 2.187 F40 N2T 21 N2T F41 F41 F 0 1 N N N 22.056 17.431 104.933 5.567 3.026 -1.610 F41 N2T 22 N2T O2 O2 O 0 1 N N N 15.581 14.758 109.729 -2.443 -1.382 -0.377 O2 N2T 23 N2T C15 C15 C 0 1 N N N 14.103 17.376 110.207 -4.632 1.114 1.201 C15 N2T 24 N2T C26 C26 C 0 1 N N N 17.649 17.670 110.107 -1.666 1.735 1.040 C26 N2T 25 N2T C12 C12 C 0 1 N N N 14.952 17.668 107.938 -3.938 2.287 -0.886 C12 N2T 26 N2T C9 C9 C 0 1 N N N 12.920 18.298 109.904 -6.076 1.473 0.846 C9 N2T 27 N2T C16 C16 C 0 1 N N N 13.796 18.617 107.594 -5.418 2.586 -1.132 C16 N2T 28 N2T N2 N2 N 0 1 N N N 12.639 18.258 108.436 -6.109 2.764 0.150 N2 N2T 29 N2T H2 H2 H 0 1 N N N 20.092 16.843 106.552 3.327 1.736 -1.954 H2 N2T 30 N2T H5 H5 H 0 1 N N N 23.976 13.571 106.264 5.374 1.213 2.508 H5 N2T 31 N2T H6 H6 H 0 1 N N N 23.913 15.653 104.802 6.465 2.609 0.803 H6 N2T 32 N2T H111 1H11 H 0 0 N N N 17.910 15.413 107.264 0.296 1.575 -0.174 H111 N2T 33 N2T H112 2H11 H 0 0 N N N 18.801 16.555 108.243 0.502 0.535 1.264 H112 N2T 34 N2T H13 H13 H 0 1 N N N 17.731 13.217 110.473 -0.023 -1.309 -2.206 H13 N2T 35 N2T H14 H14 H 0 1 N N N 20.064 12.579 109.136 2.578 -1.441 -1.571 H14 N2T 36 N2T H19 H19 H 0 1 N N N 16.815 11.995 111.182 0.213 -2.102 1.421 H19 N2T 37 N2T H20 H20 H 0 1 N N N 16.774 11.251 113.615 -0.069 -4.378 2.319 H20 N2T 38 N2T H21 H21 H 0 1 N N N 18.290 12.422 115.274 -0.289 -6.289 0.782 H21 N2T 39 N2T H22 H22 H 0 1 N N N 19.890 14.251 114.566 -0.231 -5.924 -1.653 H22 N2T 40 N2T H23 H23 H 0 1 N N N 19.865 15.023 112.123 0.046 -3.648 -2.550 H23 N2T 41 N2T H35 H35 H 0 1 N N N 15.707 18.737 109.671 -4.192 0.154 -0.680 H35 N2T 42 N2T H151 1H15 H 0 0 N N N 14.349 17.492 111.273 -4.615 0.165 1.739 H151 N2T 43 N2T H152 2H15 H 0 0 N N N 13.811 16.345 109.957 -4.206 1.896 1.828 H152 N2T 44 N2T H261 1H26 H 0 0 N N N 18.226 17.106 110.855 -0.678 1.341 1.279 H261 N2T 45 N2T H262 2H26 H 0 0 N N N 17.320 18.625 110.542 -1.562 2.657 0.469 H262 N2T 46 N2T H263 3H26 H 0 0 N N N 18.281 17.866 109.228 -2.208 1.939 1.964 H263 N2T 47 N2T H121 1H12 H 0 0 N N N 14.612 16.643 107.731 -3.491 3.106 -0.322 H121 N2T 48 N2T H122 2H12 H 0 0 N N N 15.823 17.949 107.328 -3.425 2.179 -1.841 H122 N2T 49 N2T H91 1H9 H 0 1 N N N 13.162 19.327 110.209 -6.493 0.702 0.199 H91 N2T 50 N2T H92 2H9 H 0 1 N N N 12.034 17.958 110.460 -6.669 1.539 1.758 H92 N2T 51 N2T H161 1H16 H 0 0 N N N 13.534 18.525 106.530 -5.870 1.756 -1.675 H161 N2T 52 N2T H162 2H16 H 0 0 N N N 14.094 19.657 107.791 -5.511 3.497 -1.723 H162 N2T 53 N2T HN2 HN2 H 0 1 N N N 12.362 17.327 108.200 -7.076 2.953 -0.066 HN2 N2T 54 # 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 N2T C1 C2 SING Y N 1 N2T C1 C6 DOUB Y N 2 N2T C1 F41 SING N N 3 N2T C2 C3 DOUB Y N 4 N2T C2 H2 SING N N 5 N2T C3 C4 SING Y N 6 N2T C3 C10 SING N N 7 N2T C4 C5 DOUB Y N 8 N2T C4 F40 SING N N 9 N2T C5 C6 SING Y N 10 N2T C5 H5 SING N N 11 N2T C6 H6 SING N N 12 N2T C10 C11 SING N N 13 N2T C10 C14 DOUB N N 14 N2T C11 N12 SING N N 15 N2T C11 H111 SING N N 16 N2T C11 H112 SING N N 17 N2T N12 C13 SING N N 18 N2T N12 C8 SING N N 19 N2T C13 C14 SING N N 20 N2T C13 C17 SING N N 21 N2T C13 H13 SING N N 22 N2T C14 H14 SING N N 23 N2T C17 C19 SING Y N 24 N2T C17 C23 DOUB Y N 25 N2T C19 C20 DOUB Y N 26 N2T C19 H19 SING N N 27 N2T C20 C21 SING Y N 28 N2T C20 H20 SING N N 29 N2T C21 C22 DOUB Y N 30 N2T C21 H21 SING N N 31 N2T C22 C23 SING Y N 32 N2T C22 H22 SING N N 33 N2T C23 H23 SING N N 34 N2T C8 N1 SING N N 35 N2T C8 O2 DOUB N N 36 N2T N1 C35 SING N N 37 N2T N1 C26 SING N N 38 N2T C35 C15 SING N N 39 N2T C35 C12 SING N N 40 N2T C35 H35 SING N N 41 N2T C15 C9 SING N N 42 N2T C15 H151 SING N N 43 N2T C15 H152 SING N N 44 N2T C26 H261 SING N N 45 N2T C26 H262 SING N N 46 N2T C26 H263 SING N N 47 N2T C12 C16 SING N N 48 N2T C12 H121 SING N N 49 N2T C12 H122 SING N N 50 N2T C9 N2 SING N N 51 N2T C9 H91 SING N N 52 N2T C9 H92 SING N N 53 N2T C16 N2 SING N N 54 N2T C16 H161 SING N N 55 N2T C16 H162 SING N N 56 N2T N2 HN2 SING N N 57 # 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 N2T SMILES ACDLabs 10.04 "Fc1cc(c(F)cc1)C4=CC(c2ccccc2)N(C(=O)N(C)C3CCNCC3)C4" N2T SMILES_CANONICAL CACTVS 3.341 "CN(C1CCNCC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(F)ccc4F" N2T SMILES CACTVS 3.341 "CN(C1CCNCC1)C(=O)N2CC(=C[CH]2c3ccccc3)c4cc(F)ccc4F" N2T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C1CCNCC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(ccc4F)F" N2T SMILES "OpenEye OEToolkits" 1.5.0 "CN(C1CCNCC1)C(=O)N2CC(=CC2c3ccccc3)c4cc(ccc4F)F" N2T InChI InChI 1.03 "InChI=1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1" N2T InChIKey InChI 1.03 NKLVBHMAIMEVEH-QFIPXVFZSA-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 N2T "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydro-1H-pyrrole-1-carboxamide" N2T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydropyrrole-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 N2T "Create component" 2006-01-17 RCSB N2T "Modify descriptor" 2011-06-04 RCSB #