data_FNM # _chem_comp.id FNM _chem_comp.name "(5S)-5-methyl-2-(methylsulfanyl)-5-phenyl-3-(phenylamino)-3,5-dihydro-4H-imidazol-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-21 _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 311.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FNM _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 3L75 _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 FNM N1 N1 N 0 1 N N N 9.367 135.514 78.769 1.539 -0.741 -1.093 N1 FNM 1 FNM N2 N2 N 0 1 N N N 10.505 134.733 79.056 0.436 -0.292 -0.356 N2 FNM 2 FNM C3 C3 C 0 1 N N N 11.438 135.114 79.914 0.153 1.028 -0.098 C3 FNM 3 FNM S3 S3 S 0 1 N N N 11.319 136.627 80.763 1.148 2.367 -0.664 S3 FNM 4 FNM N4 N4 N 0 1 N N N 12.430 134.232 80.039 -0.926 1.182 0.607 N4 FNM 5 FNM C5 C5 C 0 1 N N S 12.130 133.107 79.134 -1.471 -0.157 0.882 C5 FNM 6 FNM C6 C6 C 0 1 N N N 10.787 133.534 78.505 -0.498 -1.095 0.195 C6 FNM 7 FNM O6 O6 O 0 1 N N N 10.106 132.940 77.682 -0.548 -2.306 0.150 O6 FNM 8 FNM C7 C7 C 0 1 N N N 13.212 133.038 78.047 -1.506 -0.423 2.389 C7 FNM 9 FNM C8 C8 C 0 1 Y N N 12.024 131.784 79.913 -2.848 -0.300 0.286 C8 FNM 10 FNM C9 C9 C 0 1 Y N N 11.004 131.613 80.842 -3.676 0.802 0.189 C9 FNM 11 FNM C10 C10 C 0 1 Y N N 10.880 130.433 81.553 -4.939 0.670 -0.358 C10 FNM 12 FNM C11 C11 C 0 1 Y N N 11.783 129.395 81.340 -5.373 -0.563 -0.808 C11 FNM 13 FNM C12 C12 C 0 1 Y N N 12.810 129.550 80.415 -4.544 -1.665 -0.711 C12 FNM 14 FNM C13 C13 C 0 1 Y N N 12.928 130.755 79.699 -3.279 -1.533 -0.168 C13 FNM 15 FNM C21 C21 C 0 1 Y N N 8.134 135.353 79.436 2.814 -0.725 -0.522 C21 FNM 16 FNM C22 C22 C 0 1 Y N N 7.038 136.165 79.062 3.909 -1.171 -1.252 C22 FNM 17 FNM C23 C23 C 0 1 Y N N 5.794 136.013 79.698 5.168 -1.153 -0.685 C23 FNM 18 FNM C24 C24 C 0 1 Y N N 5.627 135.058 80.710 5.339 -0.694 0.608 C24 FNM 19 FNM C25 C25 C 0 1 Y N N 6.711 134.249 81.093 4.252 -0.250 1.337 C25 FNM 20 FNM C26 C26 C 0 1 Y N N 7.960 134.388 80.463 2.991 -0.259 0.774 C26 FNM 21 FNM C27 C27 C 0 1 N N N 12.741 136.919 81.773 0.216 3.761 0.018 C27 FNM 22 FNM HN1 HN1 H 0 1 N N N 9.643 136.457 78.954 1.417 -1.067 -1.998 HN1 FNM 23 FNM H7 H7 H 0 1 N N N 12.996 132.201 77.367 -2.146 0.314 2.873 H7 FNM 24 FNM H7A H7A H 0 1 N N N 13.221 133.980 77.478 -1.901 -1.423 2.572 H7A FNM 25 FNM H7B H7B H 0 1 N N N 14.195 132.884 78.517 -0.497 -0.351 2.794 H7B FNM 26 FNM H9 H9 H 0 1 N N N 10.298 132.413 81.011 -3.338 1.765 0.540 H9 FNM 27 FNM H10 H10 H 0 1 N N N 10.083 130.317 82.273 -5.587 1.531 -0.433 H10 FNM 28 FNM H11 H11 H 0 1 N N N 11.686 128.472 81.892 -6.360 -0.666 -1.234 H11 FNM 29 FNM H12 H12 H 0 1 N N N 13.514 128.748 80.247 -4.883 -2.628 -1.062 H12 FNM 30 FNM H13 H13 H 0 1 N N N 13.725 130.879 78.981 -2.630 -2.392 -0.096 H13 FNM 31 FNM H22 H22 H 0 1 N N N 7.158 136.905 78.284 3.776 -1.530 -2.262 H22 FNM 32 FNM H23 H23 H 0 1 N N N 4.962 136.636 79.405 6.020 -1.500 -1.252 H23 FNM 33 FNM H24 H24 H 0 1 N N N 4.668 134.944 81.194 6.325 -0.681 1.049 H24 FNM 34 FNM H25 H25 H 0 1 N N N 6.583 133.516 81.876 4.389 0.108 2.347 H25 FNM 35 FNM H26 H26 H 0 1 N N N 8.787 133.761 80.760 2.142 0.091 1.343 H26 FNM 36 FNM H27 H27 H 0 1 N N N 12.631 137.882 82.293 0.170 3.671 1.103 H27 FNM 37 FNM H27A H27A H 0 0 N N N 12.837 136.111 82.514 0.712 4.694 -0.249 H27A FNM 38 FNM H27B H27B H 0 0 N N N 13.641 136.945 81.141 -0.794 3.756 -0.391 H27B FNM 39 # 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 FNM N1 N2 SING N N 1 FNM N1 C21 SING N N 2 FNM N2 C3 SING N N 3 FNM N2 C6 SING N N 4 FNM C3 S3 SING N N 5 FNM C3 N4 DOUB N N 6 FNM S3 C27 SING N N 7 FNM N4 C5 SING N N 8 FNM C5 C6 SING N N 9 FNM C5 C7 SING N N 10 FNM C5 C8 SING N N 11 FNM C6 O6 DOUB N N 12 FNM C8 C9 DOUB Y N 13 FNM C8 C13 SING Y N 14 FNM C9 C10 SING Y N 15 FNM C10 C11 DOUB Y N 16 FNM C11 C12 SING Y N 17 FNM C12 C13 DOUB Y N 18 FNM C21 C22 DOUB Y N 19 FNM C21 C26 SING Y N 20 FNM C22 C23 SING Y N 21 FNM C23 C24 DOUB Y N 22 FNM C24 C25 SING Y N 23 FNM C25 C26 DOUB Y N 24 FNM N1 HN1 SING N N 25 FNM C7 H7 SING N N 26 FNM C7 H7A SING N N 27 FNM C7 H7B SING N N 28 FNM C9 H9 SING N N 29 FNM C10 H10 SING N N 30 FNM C11 H11 SING N N 31 FNM C12 H12 SING N N 32 FNM C13 H13 SING N N 33 FNM C22 H22 SING N N 34 FNM C23 H23 SING N N 35 FNM C24 H24 SING N N 36 FNM C25 H25 SING N N 37 FNM C26 H26 SING N N 38 FNM C27 H27 SING N N 39 FNM C27 H27A SING N N 40 FNM C27 H27B SING N N 41 # 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 FNM SMILES_CANONICAL CACTVS 3.352 "CSC1=N[C@](C)(C(=O)N1Nc2ccccc2)c3ccccc3" FNM SMILES CACTVS 3.352 "CSC1=N[C](C)(C(=O)N1Nc2ccccc2)c3ccccc3" FNM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@]1(C(=O)N(C(=N1)SC)Nc2ccccc2)c3ccccc3" FNM SMILES "OpenEye OEToolkits" 1.7.0 "CC1(C(=O)N(C(=N1)SC)Nc2ccccc2)c3ccccc3" FNM InChI InChI 1.03 "InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1" FNM InChIKey InChI 1.03 LMVPQMGRYSRMIW-KRWDZBQOSA-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 FNM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(5S)-5-methyl-2-methylsulfanyl-5-phenyl-3-phenylazanyl-imidazol-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 FNM "Create component" 2010-01-21 RCSB FNM "Modify aromatic_flag" 2011-06-04 RCSB FNM "Modify descriptor" 2011-06-04 RCSB #