data_CN4
# 
_chem_comp.id                                    CN4 
_chem_comp.name                                  "N-(2-{2-[(6R,9S)-2,2-dioxo-2lambda~6~-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H32 F3 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-09-27 
_chem_comp.pdbx_modified_date                    2017-12-29 
_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                        571.654 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CN4 
_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        6B3H 
_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 
CN4 C2  C1  C 0 1 N N N -14.748 19.214 -5.602  -5.350 -0.875 -1.007 C2  CN4 1  
CN4 C3  C2  C 0 1 N N S -15.283 20.618 -5.318  -4.344 -0.178 -0.071 C3  CN4 2  
CN4 C5  C3  C 0 1 N N N -18.697 18.264 -5.468  -4.042 -3.971 0.884  C5  CN4 3  
CN4 C7  C4  C 0 1 N N N -14.350 21.437 -4.425  -3.633 0.967  -0.786 C7  CN4 4  
CN4 C9  C5  C 0 1 Y N N -13.811 23.733 -3.500  -2.035 2.841  -0.499 C9  CN4 5  
CN4 C10 C6  C 0 1 Y N N -14.054 23.745 -2.139  -2.621 4.094  -0.553 C10 CN4 6  
CN4 C11 C7  C 0 1 Y N N -13.290 24.433 -1.225  -1.972 5.134  -1.198 C11 CN4 7  
CN4 C12 C8  C 0 1 Y N N -12.200 25.155 -1.683  -0.740 4.924  -1.788 C12 CN4 8  
CN4 C13 C9  C 0 1 Y N N -11.890 25.186 -3.034  -0.152 3.676  -1.738 C13 CN4 9  
CN4 C15 C10 C 0 1 N N N -11.230 23.940 -5.823  1.139  1.248  -1.073 C15 CN4 10 
CN4 C18 C11 C 0 1 Y N N -12.219 22.282 -8.303  3.941  -1.326 -1.008 C18 CN4 11 
CN4 C20 C12 C 0 1 Y N N -14.478 22.345 -9.171  4.197  -3.490 -0.015 C20 CN4 12 
CN4 C21 C13 C 0 1 Y N N -14.574 21.001 -8.930  5.112  -3.831 -0.997 C21 CN4 13 
CN4 C22 C14 C 0 1 Y N N -13.555 20.268 -8.386  5.445  -2.915 -1.980 C22 CN4 14 
CN4 F2  F1  F 0 1 N N N -15.101 23.013 -1.691  -3.825 4.302  0.023  F2  CN4 15 
CN4 C14 C15 C 0 1 Y N N -12.692 24.484 -3.940  -0.798 2.630  -1.092 C14 CN4 16 
CN4 N2  N1  N 0 1 N N N -12.351 24.497 -5.322  -0.203 1.364  -1.040 N2  CN4 17 
CN4 O2  O1  O 0 1 N N N -10.450 23.270 -5.149  1.830  2.236  -1.208 O2  CN4 18 
CN4 C16 C16 C 0 1 N N N -10.952 24.257 -7.282  1.782  -0.108 -0.944 C16 CN4 19 
CN4 C17 C17 C 0 1 N N N -10.865 22.940 -8.074  3.303  0.039  -1.013 C17 CN4 20 
CN4 C24 C18 C 0 1 Y N N -10.144 23.096 -9.407  3.787  0.825  0.178  C24 CN4 21 
CN4 C29 C19 C 0 1 Y N N -9.190  22.165 -9.806  3.425  0.436  1.455  C29 CN4 22 
CN4 C28 C20 C 0 1 Y N N -8.596  22.241 -11.056 3.867  1.155  2.549  C28 CN4 23 
CN4 C27 C21 C 0 1 Y N N -8.966  23.267 -11.889 4.674  2.266  2.366  C27 CN4 24 
CN4 F1  F2  F 0 1 N N N -8.359  23.373 -13.102 5.103  2.973  3.434  F1  CN4 25 
CN4 C26 C22 C 0 1 Y N N -9.901  24.208 -11.542 5.036  2.654  1.087  C26 CN4 26 
CN4 C25 C23 C 0 1 Y N N -10.486 24.118 -10.290 4.596  1.930  -0.005 C25 CN4 27 
CN4 C23 C24 C 0 1 Y N N -12.374 20.921 -8.068  4.859  -1.664 -1.985 C23 CN4 28 
CN4 F   F3  F 0 1 N N N -15.738 20.367 -9.235  5.685  -5.055 -0.991 F   CN4 29 
CN4 C19 C25 C 0 1 Y N N -13.292 22.986 -8.848  3.612  -2.238 -0.022 C19 CN4 30 
CN4 C8  C26 C 0 1 N N N -14.680 22.933 -4.451  -2.737 1.710  0.207  C8  CN4 31 
CN4 N   N2  N 0 1 N N N -15.038 18.281 -4.471  -4.787 -1.812 -1.969 N   CN4 32 
CN4 N1  N3  N 0 1 N N S -16.680 20.480 -4.813  -3.403 -1.250 0.328  N1  CN4 33 
CN4 C   C27 C 0 1 N N N -16.850 19.760 -3.527  -2.812 -1.915 -0.747 C   CN4 34 
CN4 S   S1  S 0 1 N N N -17.952 20.892 -5.735  -3.145 -1.616 1.937  S   CN4 35 
CN4 O   O2  O 0 1 N N N -17.516 21.756 -6.785  -3.599 -0.488 2.672  O   CN4 36 
CN4 O1  O3  O 0 1 N N N -19.008 21.251 -4.849  -1.807 -2.086 2.020  O1  CN4 37 
CN4 C4  C28 C 0 1 N N N -18.395 19.378 -6.455  -4.313 -2.948 1.994  C4  CN4 38 
CN4 C6  C29 C 0 1 N N N -17.470 17.563 -4.893  -4.772 -3.586 -0.348 C6  CN4 39 
CN4 C1  C30 C 0 1 N N R -16.510 18.311 -3.911  -3.861 -2.845 -1.400 C1  CN4 40 
CN4 H1  H1  H 0 1 N N N -15.224 18.828 -6.516  -6.108 -1.368 -0.402 H1  CN4 41 
CN4 H2  H2  H 0 1 N N N -13.659 19.269 -5.750  -5.867 -0.086 -1.572 H2  CN4 42 
CN4 H3  H3  H 0 1 N N N -15.336 21.140 -6.285  -4.869 0.204  0.810  H3  CN4 43 
CN4 H4  H4  H 0 1 N N N -19.268 18.694 -4.632  -2.973 -4.013 0.677  H4  CN4 44 
CN4 H5  H5  H 0 1 N N N -19.312 17.510 -5.982  -4.382 -4.956 1.209  H5  CN4 45 
CN4 H6  H6  H 0 1 N N N -14.441 21.073 -3.391  -3.023 0.567  -1.596 H6  CN4 46 
CN4 H7  H7  H 0 1 N N N -13.316 21.297 -4.773  -4.373 1.656  -1.194 H7  CN4 47 
CN4 H8  H8  H 0 1 N N N -13.535 24.411 -0.173  -2.431 6.111  -1.239 H8  CN4 48 
CN4 H9  H9  H 0 1 N N N -11.586 25.699 -0.981  -0.237 5.737  -2.291 H9  CN4 49 
CN4 H10 H10 H 0 1 N N N -11.036 25.747 -3.384  0.811  3.513  -2.200 H10 CN4 50 
CN4 H11 H11 H 0 1 N N N -15.304 22.891 -9.601  3.937  -4.204 0.752  H11 CN4 51 
CN4 H12 H12 H 0 1 N N N -13.668 19.209 -8.209  6.158  -3.181 -2.746 H12 CN4 52 
CN4 H13 H13 H 0 1 N N N -12.979 24.945 -5.958  -0.757 0.570  -0.979 H13 CN4 53 
CN4 H14 H14 H 0 1 N N N -10.000 24.801 -7.366  1.503  -0.553 0.012  H14 CN4 54 
CN4 H15 H15 H 0 1 N N N -11.766 24.877 -7.686  1.442  -0.751 -1.756 H15 CN4 55 
CN4 H16 H16 H 0 1 N N N -10.269 22.243 -7.467  3.576  0.564  -1.929 H16 CN4 56 
CN4 H17 H17 H 0 1 N N N -8.908  21.371 -9.131  2.795  -0.430 1.597  H17 CN4 57 
CN4 H18 H18 H 0 1 N N N -7.862  21.512 -11.366 3.584  0.852  3.546  H18 CN4 58 
CN4 H19 H19 H 0 1 N N N -10.174 24.998 -12.226 5.665  3.520  0.943  H19 CN4 59 
CN4 H20 H20 H 0 1 N N N -11.220 24.853 -9.993  4.879  2.232  -1.003 H20 CN4 60 
CN4 H21 H21 H 0 1 N N N -11.560 20.362 -7.630  5.118  -0.949 -2.752 H21 CN4 61 
CN4 H22 H22 H 0 1 N N N -13.198 24.048 -9.021  2.898  -1.972 0.743  H22 CN4 62 
CN4 H23 H23 H 0 1 N N N -14.527 23.311 -5.473  -3.347 2.110  1.017  H23 CN4 63 
CN4 H24 H24 H 0 1 N N N -15.734 23.067 -4.165  -1.997 1.022  0.615  H24 CN4 64 
CN4 H25 H25 H 0 1 N N N -14.849 17.351 -4.786  -5.501 -2.225 -2.551 H25 CN4 65 
CN4 H27 H27 H 0 1 N N N -16.157 20.142 -2.763  -2.432 -1.220 -1.486 H27 CN4 66 
CN4 H28 H28 H 0 1 N N N -17.883 19.842 -3.159  -1.985 -2.525 -0.376 H28 CN4 67 
CN4 H29 H29 H 0 1 N N N -19.292 19.542 -7.070  -5.319 -2.545 1.875  H29 CN4 68 
CN4 H30 H30 H 0 1 N N N -17.565 19.049 -7.097  -4.241 -3.443 2.963  H30 CN4 69 
CN4 H31 H31 H 0 1 N N N -17.838 16.675 -4.358  -5.157 -4.500 -0.811 H31 CN4 70 
CN4 H32 H32 H 0 1 N N N -16.858 17.247 -5.751  -5.616 -2.964 -0.077 H32 CN4 71 
CN4 H33 H33 H 0 1 N N N -16.500 17.728 -2.978  -3.422 -3.524 -2.140 H33 CN4 72 
# 
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 
CN4 F1  C27 SING N N 1  
CN4 C27 C26 DOUB Y N 2  
CN4 C27 C28 SING Y N 3  
CN4 C26 C25 SING Y N 4  
CN4 C28 C29 DOUB Y N 5  
CN4 C25 C24 DOUB Y N 6  
CN4 C29 C24 SING Y N 7  
CN4 C24 C17 SING N N 8  
CN4 F   C21 SING N N 9  
CN4 C20 C21 DOUB Y N 10 
CN4 C20 C19 SING Y N 11 
CN4 C21 C22 SING Y N 12 
CN4 C19 C18 DOUB Y N 13 
CN4 C22 C23 DOUB Y N 14 
CN4 C18 C17 SING N N 15 
CN4 C18 C23 SING Y N 16 
CN4 C17 C16 SING N N 17 
CN4 C16 C15 SING N N 18 
CN4 O   S   DOUB N N 19 
CN4 C4  S   SING N N 20 
CN4 C4  C5  SING N N 21 
CN4 C15 N2  SING N N 22 
CN4 C15 O2  DOUB N N 23 
CN4 S   O1  DOUB N N 24 
CN4 S   N1  SING N N 25 
CN4 C2  C3  SING N N 26 
CN4 C2  N   SING N N 27 
CN4 C5  C6  SING N N 28 
CN4 N2  C14 SING N N 29 
CN4 C3  N1  SING N N 30 
CN4 C3  C7  SING N N 31 
CN4 C6  C1  SING N N 32 
CN4 N1  C   SING N N 33 
CN4 N   C1  SING N N 34 
CN4 C8  C7  SING N N 35 
CN4 C8  C9  SING N N 36 
CN4 C14 C9  DOUB Y N 37 
CN4 C14 C13 SING Y N 38 
CN4 C1  C   SING N N 39 
CN4 C9  C10 SING Y N 40 
CN4 C13 C12 DOUB Y N 41 
CN4 C10 F2  SING N N 42 
CN4 C10 C11 DOUB Y N 43 
CN4 C12 C11 SING Y N 44 
CN4 C2  H1  SING N N 45 
CN4 C2  H2  SING N N 46 
CN4 C3  H3  SING N N 47 
CN4 C5  H4  SING N N 48 
CN4 C5  H5  SING N N 49 
CN4 C7  H6  SING N N 50 
CN4 C7  H7  SING N N 51 
CN4 C11 H8  SING N N 52 
CN4 C12 H9  SING N N 53 
CN4 C13 H10 SING N N 54 
CN4 C20 H11 SING N N 55 
CN4 C22 H12 SING N N 56 
CN4 N2  H13 SING N N 57 
CN4 C16 H14 SING N N 58 
CN4 C16 H15 SING N N 59 
CN4 C17 H16 SING N N 60 
CN4 C29 H17 SING N N 61 
CN4 C28 H18 SING N N 62 
CN4 C26 H19 SING N N 63 
CN4 C25 H20 SING N N 64 
CN4 C23 H21 SING N N 65 
CN4 C19 H22 SING N N 66 
CN4 C8  H23 SING N N 67 
CN4 C8  H24 SING N N 68 
CN4 N   H25 SING N N 69 
CN4 C   H27 SING N N 70 
CN4 C   H28 SING N N 71 
CN4 C4  H29 SING N N 72 
CN4 C4  H30 SING N N 73 
CN4 C6  H31 SING N N 74 
CN4 C6  H32 SING N N 75 
CN4 C1  H33 SING N N 76 
# 
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 
CN4 SMILES           ACDLabs              12.01 "C1C(N2CC(N1)CCCS2(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F" 
CN4 InChI            InChI                1.03  
"InChI=1S/C30H32F3N3O3S/c31-22-10-6-20(7-11-22)27(21-8-12-23(32)13-9-21)17-30(37)35-29-5-1-4-28(33)26(29)15-14-25-18-34-24-3-2-16-40(38,39)36(25)19-24/h1,4-13,24-25,27,34H,2-3,14-19H2,(H,35,37)/t24-,25+/m1/s1" 
CN4 InChIKey         InChI                1.03  AXPVBKYLWIKBKW-RPBOFIJWSA-N 
CN4 SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(cc1)C(CC(=O)Nc2cccc(F)c2CC[C@H]3CN[C@@H]4CCC[S](=O)(=O)[N@]3C4)c5ccc(F)cc5" 
CN4 SMILES           CACTVS               3.385 "Fc1ccc(cc1)C(CC(=O)Nc2cccc(F)c2CC[CH]3CN[CH]4CCC[S](=O)(=O)[N]3C4)c5ccc(F)cc5" 
CN4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)F)CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F" 
CN4 SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)F)CCC2CNC3CCCS(=O)(=O)N2C3)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)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 
CN4 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-{2-[(6R,9S)-2,2-dioxo-2lambda~6~-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide"                        
CN4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-[2-[(6~{R},9~{S})-2,2-bis(oxidanylidene)-2$l^{6}-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoranyl-phenyl]-3,3-bis(4-fluorophenyl)propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CN4 "Create component" 2017-09-27 RCSB 
CN4 "Initial release"  2018-01-03 RCSB 
# 
