data_N5T # _chem_comp.id N5T _chem_comp.name "(2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 F2 N2 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 328.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N5T _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 2FL6 _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 N5T C1 C1 C 0 1 Y N N 21.682 16.343 105.450 -4.717 0.102 -0.698 C1 N5T 1 N5T C2 C2 C 0 1 Y N N 20.538 16.212 106.272 -3.381 -0.028 -1.027 C2 N5T 2 N5T C3 C3 C 0 1 Y N N 20.523 15.076 107.118 -2.405 0.124 -0.041 C3 N5T 3 N5T C4 C4 C 0 1 Y N N 21.660 14.178 107.075 -2.786 0.401 1.274 C4 N5T 4 N5T C5 C5 C 0 1 Y N N 22.803 14.297 106.208 -4.126 0.533 1.589 C5 N5T 5 N5T C6 C6 C 0 1 Y N N 22.778 15.426 105.367 -5.088 0.381 0.608 C6 N5T 6 N5T C10 C10 C 0 1 N N N 19.357 14.923 108.040 -0.975 -0.014 -0.386 C10 N5T 7 N5T C11 C11 C 0 1 N N N 18.573 16.143 108.448 -0.114 -1.203 -0.049 C11 N5T 8 N5T N12 N12 N 0 1 N N N 17.517 15.637 109.324 1.231 -0.929 -0.572 N12 N5T 9 N5T C13 C13 C 0 1 N N S 17.859 14.286 109.757 1.155 0.398 -1.196 C13 N5T 10 N5T C14 C14 C 0 1 N N N 18.819 13.749 108.729 -0.260 0.887 -1.035 C14 N5T 11 N5T C17 C17 C 0 1 Y N N 17.808 13.751 111.136 2.106 1.351 -0.519 C17 N5T 12 N5T C19 C19 C 0 1 Y N N 16.839 12.717 111.502 2.824 2.262 -1.271 C19 N5T 13 N5T C20 C20 C 0 1 Y N N 16.829 12.225 112.875 3.696 3.136 -0.650 C20 N5T 14 N5T C21 C21 C 0 1 Y N N 17.762 12.797 113.834 3.852 3.098 0.724 C21 N5T 15 N5T C22 C22 C 0 1 Y N N 18.725 13.808 113.471 3.134 2.187 1.475 C22 N5T 16 N5T C23 C23 C 0 1 Y N N 18.765 14.273 112.099 2.258 1.316 0.855 C23 N5T 17 N5T C29 C29 C 0 1 N N N 16.550 16.572 109.543 2.313 -1.729 -0.490 C29 N5T 18 N5T N30 N30 N 0 1 N N N 15.311 16.170 109.549 2.272 -2.844 0.265 N30 N5T 19 N5T C31 C31 C 0 1 N N N 14.488 17.400 109.514 3.495 -3.616 0.499 C31 N5T 20 N5T C35 C35 C 0 1 N N N 14.841 14.788 109.453 1.003 -3.286 0.850 C35 N5T 21 N5T O39 O39 O 0 1 N N N 16.785 17.776 109.706 3.327 -1.443 -1.097 O39 N5T 22 N5T F40 F40 F 0 1 N N N 21.692 13.190 107.951 -1.848 0.549 2.234 F40 N5T 23 N5T F41 F41 F 0 1 N N N 21.720 17.412 104.721 -5.663 -0.045 -1.651 F41 N5T 24 N5T H2 H2 H 0 1 N N N 19.731 16.929 106.256 -3.093 -0.246 -2.044 H2 N5T 25 N5T H5 H5 H 0 1 N N N 23.611 13.581 106.203 -4.422 0.751 2.605 H5 N5T 26 N5T H6 H6 H 0 1 N N N 23.580 15.599 104.664 -6.133 0.482 0.860 H6 N5T 27 N5T H111 1H11 H 0 0 N N N 18.165 16.680 107.579 -0.520 -2.099 -0.520 H111 N5T 28 N5T H112 2H11 H 0 0 N N N 19.213 16.864 108.978 -0.072 -1.336 1.032 H112 N5T 29 N5T H13 H13 H 0 1 N N N 16.906 13.750 109.880 1.401 0.319 -2.255 H13 N5T 30 N5T H14 H14 H 0 1 N N N 19.060 12.714 108.539 -0.634 1.835 -1.393 H14 N5T 31 N5T H19 H19 H 0 1 N N N 16.146 12.327 110.771 2.702 2.292 -2.343 H19 N5T 32 N5T H20 H20 H 0 1 N N N 16.140 11.449 113.175 4.257 3.848 -1.237 H20 N5T 33 N5T H21 H21 H 0 1 N N N 17.732 12.451 114.857 4.534 3.780 1.209 H21 N5T 34 N5T H22 H22 H 0 1 N N N 19.404 14.211 114.208 3.256 2.157 2.548 H22 N5T 35 N5T H23 H23 H 0 1 N N N 19.501 15.002 111.794 1.697 0.604 1.442 H23 N5T 36 N5T H311 1H31 H 0 0 N N N 13.538 17.190 109.001 4.330 -3.138 -0.012 H311 N5T 37 N5T H312 2H31 H 0 0 N N N 15.031 18.189 108.973 3.699 -3.657 1.569 H312 N5T 38 N5T H313 3H31 H 0 0 N N N 14.284 17.735 110.542 3.365 -4.628 0.115 H313 N5T 39 N5T H351 1H35 H 0 0 N N N 13.873 14.694 109.966 0.823 -2.743 1.778 H351 N5T 40 N5T H352 2H35 H 0 0 N N N 15.574 14.118 109.926 0.192 -3.088 0.150 H352 N5T 41 N5T H353 3H35 H 0 0 N N N 14.723 14.513 108.394 1.052 -4.355 1.059 H353 N5T 42 # 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 N5T C1 C2 SING Y N 1 N5T C1 C6 DOUB Y N 2 N5T C1 F41 SING N N 3 N5T C2 C3 DOUB Y N 4 N5T C2 H2 SING N N 5 N5T C3 C4 SING Y N 6 N5T C3 C10 SING N N 7 N5T C4 C5 DOUB Y N 8 N5T C4 F40 SING N N 9 N5T C5 C6 SING Y N 10 N5T C5 H5 SING N N 11 N5T C6 H6 SING N N 12 N5T C10 C11 SING N N 13 N5T C10 C14 DOUB N N 14 N5T C11 N12 SING N N 15 N5T C11 H111 SING N N 16 N5T C11 H112 SING N N 17 N5T N12 C13 SING N N 18 N5T N12 C29 SING N N 19 N5T C13 C14 SING N N 20 N5T C13 C17 SING N N 21 N5T C13 H13 SING N N 22 N5T C14 H14 SING N N 23 N5T C17 C19 DOUB Y N 24 N5T C17 C23 SING Y N 25 N5T C19 C20 SING Y N 26 N5T C19 H19 SING N N 27 N5T C20 C21 DOUB Y N 28 N5T C20 H20 SING N N 29 N5T C21 C22 SING Y N 30 N5T C21 H21 SING N N 31 N5T C22 C23 DOUB Y N 32 N5T C22 H22 SING N N 33 N5T C23 H23 SING N N 34 N5T C29 N30 SING N N 35 N5T C29 O39 DOUB N N 36 N5T N30 C31 SING N N 37 N5T N30 C35 SING N N 38 N5T C31 H311 SING N N 39 N5T C31 H312 SING N N 40 N5T C31 H313 SING N N 41 N5T C35 H351 SING N N 42 N5T C35 H352 SING N N 43 N5T C35 H353 SING N N 44 # 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 N5T SMILES ACDLabs 10.04 "O=C(N(C)C)N2CC(=CC2c1ccccc1)c3cc(F)ccc3F" N5T SMILES_CANONICAL CACTVS 3.341 "CN(C)C(=O)N1CC(=C[C@H]1c2ccccc2)c3cc(F)ccc3F" N5T SMILES CACTVS 3.341 "CN(C)C(=O)N1CC(=C[CH]1c2ccccc2)c3cc(F)ccc3F" N5T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)C(=O)N1CC(=C[C@H]1c2ccccc2)c3cc(ccc3F)F" N5T SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)C(=O)N1CC(=CC1c2ccccc2)c3cc(ccc3F)F" N5T InChI InChI 1.03 "InChI=1S/C19H18F2N2O/c1-22(2)19(24)23-12-14(16-11-15(20)8-9-17(16)21)10-18(23)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3/t18-/m0/s1" N5T InChIKey InChI 1.03 WFFMEXQHWXEKBV-SFHVURJKSA-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 N5T "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide" N5T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-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 N5T "Create component" 2006-01-17 RCSB N5T "Modify descriptor" 2011-06-04 RCSB #