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 #