data_S3N # _chem_comp.id S3N _chem_comp.name "7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 F3 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-09 _chem_comp.pdbx_modified_date 2016-04-08 _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 387.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S3N _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 4UJ9 _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 S3N F01 F01 F 0 1 N N N 20.756 12.912 1.436 -6.589 -0.839 -0.892 F01 S3N 1 S3N C02 C02 C 0 1 N N N 21.970 13.368 1.389 -5.609 -1.580 -0.224 C02 S3N 2 S3N F03 F03 F 0 1 N N N 22.406 13.152 2.597 -6.116 -2.025 1.002 F03 S3N 3 S3N F04 F04 F 0 1 N N N 22.025 14.660 1.266 -5.244 -2.682 -1.005 F04 S3N 4 S3N C05 C05 C 0 1 Y N N 22.775 12.709 0.329 -4.401 -0.713 0.018 C05 S3N 5 S3N C06 C06 C 0 1 Y N N 23.095 13.430 -0.823 -4.307 0.028 1.183 C06 S3N 6 S3N C07 C07 C 0 1 Y N N 23.867 12.826 -1.824 -3.205 0.824 1.411 C07 S3N 7 S3N C08 C08 C 0 1 Y N N 24.332 11.516 -1.640 -2.179 0.881 0.462 C08 S3N 8 S3N C09 C09 C 0 1 Y N N 24.015 10.794 -0.505 -2.281 0.129 -0.712 C09 S3N 9 S3N C10 C10 C 0 1 Y N N 23.224 11.407 0.495 -3.388 -0.666 -0.924 C10 S3N 10 S3N C11 C11 C 0 1 N N N 25.191 10.815 -2.679 -0.999 1.729 0.698 C11 S3N 11 S3N O12 O12 O 0 1 N N N 25.535 11.417 -3.705 -0.914 2.380 1.717 O12 S3N 12 S3N C13 C13 C 0 1 N N R 25.654 9.406 -2.494 0.104 1.787 -0.328 C13 S3N 13 S3N C14 C14 C 0 1 N N N 24.533 8.401 -2.637 -0.151 2.939 -1.324 C14 S3N 14 S3N N15 N15 N 0 1 N N N 25.207 7.181 -3.069 0.631 4.080 -0.783 N15 S3N 15 S3N C16 C16 C 0 1 N N N 26.493 7.601 -3.695 1.891 3.462 -0.296 C16 S3N 16 S3N C17 C17 C 0 1 N N S 26.535 9.128 -3.657 1.447 2.131 0.349 C17 S3N 17 S3N C18 C18 C 0 1 Y N N 28.001 9.374 -3.667 2.462 1.052 0.075 C18 S3N 18 S3N C19 C19 C 0 1 Y N N 28.714 9.350 -2.465 3.025 0.364 1.127 C19 S3N 19 S3N C20 C20 C 0 1 Y N N 30.123 9.547 -2.419 3.966 -0.636 0.875 C20 S3N 20 S3N C21 C21 C 0 1 Y N N 30.809 9.780 -3.584 4.326 -0.927 -0.460 C21 S3N 21 S3N C22 C22 C 0 1 Y N N 30.087 9.819 -4.833 3.746 -0.220 -1.510 C22 S3N 22 S3N C23 C23 C 0 1 Y N N 28.697 9.626 -4.872 2.815 0.760 -1.236 C23 S3N 23 S3N C24 C24 C 0 1 N N N 32.298 9.980 -3.563 5.320 -1.985 -0.691 C24 S3N 24 S3N O25 O25 O 0 1 N N N 32.917 10.146 -4.596 5.675 -2.285 -1.816 O25 S3N 25 S3N N26 N26 N 0 1 N N N 32.934 9.937 -2.304 5.826 -2.613 0.397 N26 S3N 26 S3N C27 C27 C 0 1 N N N 32.204 9.716 -1.094 5.420 -2.268 1.646 C27 S3N 27 S3N N28 N28 N 0 1 N N N 30.774 9.534 -1.117 4.545 -1.337 1.881 N28 S3N 28 S3N H06 H06 H 0 1 N N N 22.750 14.446 -0.942 -5.100 -0.017 1.915 H06 S3N 29 S3N H10 H10 H 0 1 N N N 22.969 10.860 1.390 -3.466 -1.251 -1.829 H10 S3N 30 S3N H07 H07 H 0 1 N N N 24.102 13.365 -2.730 -3.133 1.403 2.320 H07 S3N 31 S3N H09 H09 H 0 1 N N N 24.365 9.780 -0.384 -1.493 0.168 -1.450 H09 S3N 32 S3N H13 H13 H 0 1 N N N 26.187 9.277 -1.540 0.177 0.837 -0.858 H13 S3N 33 S3N H141 H141 H 0 0 N N N 24.022 8.246 -1.676 0.208 2.668 -2.317 H141 S3N 34 S3N H142 H142 H 0 0 N N N 23.804 8.733 -3.391 -1.212 3.186 -1.356 H142 S3N 35 S3N H17 H17 H 0 1 N N N 26.081 9.528 -4.576 1.308 2.258 1.422 H17 S3N 36 S3N H15 H15 H 0 1 N N N 25.384 6.588 -2.283 0.818 4.763 -1.502 H15 S3N 37 S3N H161 H161 H 0 0 N N N 27.341 7.186 -3.130 2.569 3.274 -1.128 H161 S3N 38 S3N H162 H162 H 0 0 N N N 26.539 7.248 -4.736 2.367 4.103 0.446 H162 S3N 39 S3N H19 H19 H 0 1 N N N 28.179 9.177 -1.543 2.740 0.598 2.142 H19 S3N 40 S3N H23 H23 H 0 1 N N N 28.165 9.669 -5.811 2.360 1.307 -2.048 H23 S3N 41 S3N H22 H22 H 0 1 N N N 30.625 10.000 -5.752 4.019 -0.440 -2.531 H22 S3N 42 S3N H26 H26 H 0 1 N N N 33.925 10.065 -2.256 6.484 -3.317 0.283 H26 S3N 43 S3N H27 H27 H 0 1 N N N 32.730 9.685 -0.152 5.847 -2.793 2.487 H27 S3N 44 # 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 S3N F01 C02 SING N N 1 S3N C02 F03 SING N N 2 S3N C02 F04 SING N N 3 S3N C02 C05 SING N N 4 S3N C05 C06 SING Y N 5 S3N C05 C10 DOUB Y N 6 S3N C06 C07 DOUB Y N 7 S3N C07 C08 SING Y N 8 S3N C08 C09 DOUB Y N 9 S3N C08 C11 SING N N 10 S3N C09 C10 SING Y N 11 S3N C11 O12 DOUB N N 12 S3N C11 C13 SING N N 13 S3N C13 C14 SING N N 14 S3N C13 C17 SING N N 15 S3N C14 N15 SING N N 16 S3N N15 C16 SING N N 17 S3N C16 C17 SING N N 18 S3N C17 C18 SING N N 19 S3N C18 C19 SING Y N 20 S3N C18 C23 DOUB Y N 21 S3N C19 C20 DOUB Y N 22 S3N C20 C21 SING Y N 23 S3N C20 N28 SING N N 24 S3N C21 C22 DOUB Y N 25 S3N C21 C24 SING N N 26 S3N C22 C23 SING Y N 27 S3N C24 O25 DOUB N N 28 S3N C24 N26 SING N N 29 S3N N26 C27 SING N N 30 S3N C27 N28 DOUB N N 31 S3N C06 H06 SING N N 32 S3N C10 H10 SING N N 33 S3N C07 H07 SING N N 34 S3N C09 H09 SING N N 35 S3N C13 H13 SING N N 36 S3N C14 H141 SING N N 37 S3N C14 H142 SING N N 38 S3N C17 H17 SING N N 39 S3N N15 H15 SING N N 40 S3N C16 H161 SING N N 41 S3N C16 H162 SING N N 42 S3N C19 H19 SING N N 43 S3N C23 H23 SING N N 44 S3N C22 H22 SING N N 45 S3N N26 H26 SING N N 46 S3N C27 H27 SING N N 47 # 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 S3N InChI InChI 1.03 "InChI=1S/C20H16F3N3O2/c21-20(22,23)13-4-1-11(2-5-13)18(27)16-9-24-8-15(16)12-3-6-14-17(7-12)25-10-26-19(14)28/h1-7,10,15-16,24H,8-9H2,(H,25,26,28)/t15-,16+/m1/s1" S3N InChIKey InChI 1.03 XZRRVVLAMWXVRY-CVEARBPZSA-N S3N SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1ccc(cc1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3" S3N SMILES CACTVS 3.385 "FC(F)(F)c1ccc(cc1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3" S3N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O)C(F)(F)F" S3N SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)C2CNCC2c3ccc4c(c3)N=CNC4=O)C(F)(F)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 S3N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S3N "Create component" 2015-04-09 EBI S3N "Initial release" 2016-04-13 RCSB #