data_CJV # _chem_comp.id CJV _chem_comp.name "methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H53 F N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-26 _chem_comp.pdbx_modified_date 2018-01-19 _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 736.939 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CJV _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 6B41 _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 CJV O1 O1 O 0 1 N N N 12.410 -21.974 20.392 -10.172 -2.812 0.195 O1 CJV 1 CJV C8 C1 C 0 1 N N N 11.722 -21.967 21.436 -9.130 -3.425 0.071 C8 CJV 2 CJV O O2 O 0 1 N N N 12.352 -21.898 22.672 -9.106 -4.580 -0.620 O CJV 3 CJV C9 C2 C 0 1 N N N 11.651 -21.837 23.892 -10.363 -5.034 -1.189 C9 CJV 4 CJV N N1 N 0 1 N N N 10.318 -22.003 21.464 -7.996 -2.945 0.620 N CJV 5 CJV C7 C3 C 0 1 N N S 9.589 -22.319 20.220 -8.020 -1.685 1.367 C7 CJV 6 CJV C10 C4 C 0 1 N N N 8.968 -23.712 20.399 -8.398 -1.951 2.838 C10 CJV 7 CJV C11 C5 C 0 1 N N N 7.606 -23.635 19.718 -7.036 -2.045 3.570 C11 CJV 8 CJV C12 C6 C 0 1 N N N 7.649 -22.309 18.928 -6.192 -0.958 2.860 C12 CJV 9 CJV C6 C7 C 0 1 N N R 8.367 -21.377 19.914 -6.617 -1.054 1.380 C6 CJV 10 CJV C5 C8 C 0 1 N N S 8.603 -19.907 19.350 -6.664 0.342 0.757 C5 CJV 11 CJV C13 C9 C 0 1 N N N 7.269 -19.326 19.296 -7.699 1.145 1.428 C13 CJV 12 CJV N1 N2 N 0 1 N N N 6.250 -18.808 19.292 -8.498 1.764 1.946 N1 CJV 13 CJV C4 C10 C 0 1 Y N N 9.186 -19.950 17.903 -6.991 0.227 -0.710 C4 CJV 14 CJV C38 C11 C 0 1 Y N N 10.549 -20.264 17.730 -7.411 1.339 -1.414 C38 CJV 15 CJV C C12 C 0 1 Y N N 11.073 -20.330 16.439 -7.711 1.233 -2.761 C CJV 16 CJV F F1 F 0 1 N N N 12.362 -20.487 16.348 -8.121 2.320 -3.450 F CJV 17 CJV C1 C13 C 0 1 Y N N 10.305 -20.161 15.274 -7.590 0.011 -3.402 C1 CJV 18 CJV C2 C14 C 0 1 Y N N 8.954 -19.850 15.421 -7.169 -1.100 -2.696 C2 CJV 19 CJV C3 C15 C 0 1 Y N N 8.396 -19.724 16.702 -6.865 -0.991 -1.352 C3 CJV 20 CJV C14 C16 C 0 1 N N N 9.193 -18.780 20.338 -5.304 1.022 0.924 C14 CJV 21 CJV C15 C17 C 0 1 N N N 10.577 -18.183 19.993 -5.388 2.466 0.423 C15 CJV 22 CJV C16 C18 C 0 1 N N N 10.793 -16.938 20.866 -4.010 3.122 0.537 C16 CJV 23 CJV C37 C19 C 0 1 N N N 9.165 -19.108 21.830 -4.251 0.268 0.107 C37 CJV 24 CJV C36 C20 C 0 1 N N N 9.463 -17.870 22.673 -2.905 0.987 0.230 C36 CJV 25 CJV N2 N3 N 0 1 N N N 10.775 -17.357 22.291 -3.039 2.364 -0.263 N2 CJV 26 CJV C17 C21 C 0 1 N N N 11.460 -16.400 23.207 -1.736 3.042 -0.289 C17 CJV 27 CJV C18 C22 C 0 1 N N N 10.779 -15.834 24.456 -0.831 2.366 -1.322 C18 CJV 28 CJV C19 C23 C 0 1 N N N 11.796 -15.056 25.350 0.521 3.075 -1.519 C19 CJV 29 CJV C35 C24 C 0 1 N N N 10.050 -14.487 24.257 -0.018 1.187 -0.756 C35 CJV 30 CJV N3 N4 N 0 1 N N N 10.772 -14.021 25.477 1.116 1.721 -1.542 N3 CJV 31 CJV C20 C25 C 0 1 Y N N 10.930 -12.724 25.943 2.300 1.681 -0.803 C20 CJV 32 CJV C21 C26 C 0 1 Y N N 10.245 -11.630 25.399 2.633 0.541 -0.082 C21 CJV 33 CJV C22 C27 C 0 1 Y N N 10.416 -10.397 25.955 3.805 0.505 0.648 C22 CJV 34 CJV C34 C28 C 0 1 Y N N 11.802 -12.512 27.072 3.151 2.779 -0.791 C34 CJV 35 CJV C33 C29 C 0 1 Y N N 11.942 -11.251 27.598 4.321 2.737 -0.059 C33 CJV 36 CJV C23 C30 C 0 1 Y N N 11.266 -10.153 27.065 4.647 1.602 0.662 C23 CJV 37 CJV S S1 S 0 1 N N N 11.483 -8.667 27.694 6.141 1.552 1.595 S CJV 38 CJV O4 O3 O 0 1 N N N 12.888 -8.354 27.785 6.410 2.914 1.899 O4 CJV 39 CJV O3 O4 O 0 1 N N N 10.553 -7.735 27.078 5.879 0.609 2.625 O3 CJV 40 CJV C24 C31 C 0 1 N N N 10.978 -8.677 29.338 7.377 0.903 0.436 C24 CJV 41 CJV C25 C32 C 0 1 N N N 10.337 -9.901 30.056 7.303 -0.622 0.242 C25 CJV 42 CJV N4 N5 N 0 1 N N N 9.722 -8.865 30.942 8.778 -0.599 0.298 N4 CJV 43 CJV C32 C33 C 0 1 N N N 9.685 -7.936 29.752 8.755 0.655 1.075 C32 CJV 44 CJV C26 C34 C 0 1 N N N 10.146 -8.531 32.248 9.754 -1.402 -0.172 C26 CJV 45 CJV O2 O5 O 0 1 N N N 10.574 -9.421 32.989 9.468 -2.400 -0.799 O2 CJV 46 CJV C27 C35 C 0 1 N N N 10.037 -7.058 32.568 11.199 -1.058 0.081 C27 CJV 47 CJV C28 C36 C 0 1 N N N 10.015 -6.568 34.032 12.095 -2.123 -0.554 C28 CJV 48 CJV C29 C37 C 0 1 N N N 9.516 -7.578 35.104 13.562 -1.775 -0.297 C29 CJV 49 CJV N5 N6 N 0 1 N N N 8.662 -6.844 36.102 14.423 -2.797 -0.907 N5 CJV 50 CJV C30 C38 C 0 1 N N N 8.719 -7.484 37.452 14.310 -2.775 -2.371 C30 CJV 51 CJV C31 C39 C 0 1 N N N 7.249 -6.796 35.610 15.820 -2.631 -0.484 C31 CJV 52 CJV H6 H1 H 0 1 N N N 12.368 -21.789 24.725 -10.205 -5.973 -1.718 H6 CJV 53 CJV H7 H2 H 0 1 N N N 11.014 -20.940 23.904 -11.090 -5.185 -0.391 H7 CJV 54 CJV H8 H3 H 0 1 N N N 11.024 -22.734 23.999 -10.739 -4.283 -1.885 H8 CJV 55 CJV H5 H4 H 0 1 N N N 9.821 -21.818 22.312 -7.164 -3.434 0.520 H5 CJV 56 CJV H1 H5 H 0 1 N N N 10.273 -22.322 19.358 -8.735 -0.998 0.915 H1 CJV 57 CJV H9 H6 H 0 1 N N N 8.852 -23.948 21.467 -8.988 -1.125 3.235 H9 CJV 58 CJV H10 H7 H 0 1 N N N 9.596 -24.478 19.920 -8.948 -2.888 2.928 H10 CJV 59 CJV H11 H8 H 0 1 N N N 6.798 -23.618 20.464 -7.150 -1.815 4.629 H11 CJV 60 CJV H12 H9 H 0 1 N N N 7.461 -24.488 19.039 -6.593 -3.032 3.435 H12 CJV 61 CJV H14 H10 H 0 1 N N N 8.219 -22.418 17.993 -6.425 0.029 3.261 H14 CJV 62 CJV H13 H11 H 0 1 N N N 6.636 -21.946 18.700 -5.128 -1.172 2.966 H13 CJV 63 CJV H H12 H 0 1 N N N 7.759 -21.296 20.827 -5.918 -1.685 0.831 H CJV 64 CJV H50 H13 H 0 1 N N N 11.180 -20.451 18.586 -7.505 2.292 -0.913 H50 CJV 65 CJV H2 H14 H 0 1 N N N 10.748 -20.269 14.295 -7.828 -0.074 -4.452 H2 CJV 66 CJV H3 H15 H 0 1 N N N 8.336 -19.706 14.547 -7.075 -2.053 -3.195 H3 CJV 67 CJV H4 H16 H 0 1 N N N 7.355 -19.453 16.799 -6.536 -1.860 -0.801 H4 CJV 68 CJV H15 H17 H 0 1 N N N 8.494 -17.938 20.225 -5.021 1.016 1.977 H15 CJV 69 CJV H16 H18 H 0 1 N N N 11.364 -18.923 20.199 -5.709 2.472 -0.618 H16 CJV 70 CJV H17 H19 H 0 1 N N N 10.607 -17.902 18.930 -6.105 3.020 1.029 H17 CJV 71 CJV H19 H20 H 0 1 N N N 11.763 -16.479 20.626 -4.063 4.146 0.167 H19 CJV 72 CJV H18 H21 H 0 1 N N N 9.988 -16.211 20.682 -3.695 3.128 1.580 H18 CJV 73 CJV H49 H22 H 0 1 N N N 8.168 -19.491 22.095 -4.155 -0.750 0.487 H49 CJV 74 CJV H48 H23 H 0 1 N N N 9.922 -19.878 22.043 -4.554 0.239 -0.939 H48 CJV 75 CJV H46 H24 H 0 1 N N N 8.696 -17.103 22.490 -2.596 1.003 1.275 H46 CJV 76 CJV H47 H25 H 0 1 N N N 9.465 -18.139 23.740 -2.157 0.460 -0.363 H47 CJV 77 CJV H21 H27 H 0 1 N N N 12.370 -16.909 23.558 -1.876 4.088 -0.559 H21 CJV 78 CJV H20 H28 H 0 1 N N N 11.740 -15.533 22.591 -1.273 2.979 0.696 H20 CJV 79 CJV H22 H29 H 0 1 N N N 10.188 -16.576 25.014 -1.346 2.138 -2.254 H22 CJV 80 CJV H23 H30 H 0 1 N N N 12.062 -15.560 26.291 0.604 3.608 -2.466 H23 CJV 81 CJV H24 H31 H 0 1 N N N 12.713 -14.736 24.834 0.831 3.676 -0.663 H24 CJV 82 CJV H44 H32 H 0 1 N N N 10.311 -13.952 23.332 0.134 1.236 0.322 H44 CJV 83 CJV H45 H33 H 0 1 N N N 8.956 -14.534 24.357 -0.366 0.212 -1.094 H45 CJV 84 CJV H25 H34 H 0 1 N N N 9.590 -11.761 24.550 1.976 -0.316 -0.092 H25 CJV 85 CJV H26 H35 H 0 1 N N N 9.877 -9.564 25.529 4.064 -0.381 1.209 H26 CJV 86 CJV H43 H36 H 0 1 N N N 12.343 -13.342 27.502 2.897 3.665 -1.354 H43 CJV 87 CJV H42 H37 H 0 1 N N N 12.593 -11.105 28.447 4.983 3.590 -0.049 H42 CJV 88 CJV H27 H38 H 0 1 N N N 11.819 -8.305 29.941 7.420 1.464 -0.498 H27 CJV 89 CJV H28 H39 H 0 1 N N N 9.628 -10.485 29.450 6.840 -1.150 1.076 H28 CJV 90 CJV H29 H40 H 0 1 N N N 11.046 -10.583 30.549 6.905 -0.923 -0.727 H29 CJV 91 CJV H40 H41 H 0 1 N N N 9.807 -6.868 29.983 9.516 1.374 0.771 H40 CJV 92 CJV H41 H42 H 0 1 N N N 8.828 -8.069 29.076 8.719 0.503 2.153 H41 CJV 93 CJV H30 H43 H 0 1 N N N 10.895 -6.568 32.086 11.424 -0.086 -0.357 H30 CJV 94 CJV H270 H44 H 0 0 N N N 9.104 -6.704 32.104 11.381 -1.024 1.155 H270 CJV 95 CJV H31 H45 H 0 1 N N N 11.041 -6.278 34.301 11.870 -3.096 -0.116 H31 CJV 96 CJV H52 H46 H 0 1 N N N 9.361 -5.685 34.077 11.913 -2.158 -1.628 H52 CJV 97 CJV H33 H47 H 0 1 N N N 8.923 -8.368 34.620 13.787 -0.802 -0.735 H33 CJV 98 CJV H32 H48 H 0 1 N N N 10.378 -8.029 35.617 13.745 -1.740 0.777 H32 CJV 99 CJV H34 H50 H 0 1 N N N 8.084 -6.921 38.152 14.612 -1.796 -2.744 H34 CJV 100 CJV H36 H51 H 0 1 N N N 8.358 -8.521 37.382 14.957 -3.542 -2.797 H36 CJV 101 CJV H35 H52 H 0 1 N N N 9.757 -7.481 37.815 13.277 -2.971 -2.659 H35 CJV 102 CJV H37 H53 H 0 1 N N N 6.624 -6.259 36.339 15.884 -2.721 0.601 H37 CJV 103 CJV H39 H54 H 0 1 N N N 7.215 -6.273 34.643 16.435 -3.400 -0.950 H39 CJV 104 CJV H38 H55 H 0 1 N N N 6.869 -7.821 35.486 16.177 -1.647 -0.788 H38 CJV 105 # 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 CJV C1 C2 DOUB Y N 1 CJV C1 C SING Y N 2 CJV C2 C3 SING Y N 3 CJV F C SING N N 4 CJV C C38 DOUB Y N 5 CJV C3 C4 DOUB Y N 6 CJV C38 C4 SING Y N 7 CJV C4 C5 SING N N 8 CJV C12 C11 SING N N 9 CJV C12 C6 SING N N 10 CJV N1 C13 TRIP N N 11 CJV C13 C5 SING N N 12 CJV C5 C6 SING N N 13 CJV C5 C14 SING N N 14 CJV C11 C10 SING N N 15 CJV C6 C7 SING N N 16 CJV C15 C14 SING N N 17 CJV C15 C16 SING N N 18 CJV C7 C10 SING N N 19 CJV C7 N SING N N 20 CJV C14 C37 SING N N 21 CJV O1 C8 DOUB N N 22 CJV C16 N2 SING N N 23 CJV C8 N SING N N 24 CJV C8 O SING N N 25 CJV C37 C36 SING N N 26 CJV N2 C36 SING N N 27 CJV N2 C17 SING N N 28 CJV O C9 SING N N 29 CJV C17 C18 SING N N 30 CJV C35 C18 SING N N 31 CJV C35 N3 SING N N 32 CJV C18 C19 SING N N 33 CJV C19 N3 SING N N 34 CJV C21 C20 DOUB Y N 35 CJV C21 C22 SING Y N 36 CJV N3 C20 SING N N 37 CJV C20 C34 SING Y N 38 CJV C22 C23 DOUB Y N 39 CJV C23 C33 SING Y N 40 CJV C23 S SING N N 41 CJV C34 C33 DOUB Y N 42 CJV O3 S DOUB N N 43 CJV S O4 DOUB N N 44 CJV S C24 SING N N 45 CJV C24 C32 SING N N 46 CJV C24 C25 SING N N 47 CJV C32 N4 SING N N 48 CJV C25 N4 SING N N 49 CJV N4 C26 SING N N 50 CJV C26 C27 SING N N 51 CJV C26 O2 DOUB N N 52 CJV C27 C28 SING N N 53 CJV C28 C29 SING N N 54 CJV C29 N5 SING N N 55 CJV C31 N5 SING N N 56 CJV N5 C30 SING N N 57 CJV C9 H6 SING N N 58 CJV C9 H7 SING N N 59 CJV C9 H8 SING N N 60 CJV N H5 SING N N 61 CJV C7 H1 SING N N 62 CJV C10 H9 SING N N 63 CJV C10 H10 SING N N 64 CJV C11 H11 SING N N 65 CJV C11 H12 SING N N 66 CJV C12 H14 SING N N 67 CJV C12 H13 SING N N 68 CJV C6 H SING N N 69 CJV C38 H50 SING N N 70 CJV C1 H2 SING N N 71 CJV C2 H3 SING N N 72 CJV C3 H4 SING N N 73 CJV C14 H15 SING N N 74 CJV C15 H16 SING N N 75 CJV C15 H17 SING N N 76 CJV C16 H19 SING N N 77 CJV C16 H18 SING N N 78 CJV C37 H49 SING N N 79 CJV C37 H48 SING N N 80 CJV C36 H46 SING N N 81 CJV C36 H47 SING N N 82 CJV C17 H21 SING N N 83 CJV C17 H20 SING N N 84 CJV C18 H22 SING N N 85 CJV C19 H23 SING N N 86 CJV C19 H24 SING N N 87 CJV C35 H44 SING N N 88 CJV C35 H45 SING N N 89 CJV C21 H25 SING N N 90 CJV C22 H26 SING N N 91 CJV C34 H43 SING N N 92 CJV C33 H42 SING N N 93 CJV C24 H27 SING N N 94 CJV C25 H28 SING N N 95 CJV C25 H29 SING N N 96 CJV C32 H40 SING N N 97 CJV C32 H41 SING N N 98 CJV C27 H30 SING N N 99 CJV C27 H270 SING N N 100 CJV C28 H31 SING N N 101 CJV C28 H52 SING N N 102 CJV C29 H33 SING N N 103 CJV C29 H32 SING N N 104 CJV C30 H34 SING N N 105 CJV C30 H36 SING N N 106 CJV C30 H35 SING N N 107 CJV C31 H37 SING N N 108 CJV C31 H39 SING N N 109 CJV C31 H38 SING N N 110 # 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 CJV SMILES ACDLabs 12.01 "O=C(NC1CCCC1C(C2CCN(CC2)CC3CN(C3)c4ccc(cc4)S(=O)(C5CN(C5)C(CCCN(C)C)=O)=O)(C#N)c6cc(F)ccc6)OC" CJV InChI InChI 1.03 ;InChI=1S/C39H53FN6O5S/c1-43(2)18-6-11-37(47)46-25-34(26-46)52(49,50)33-14-12-32(13-15-33)45-23-28(24-45)22-44-19-16-29(17-20-44)39(27-41,30-7-4-8-31(40)21-30)35-9-5-10-36(35)42-38(48)51-3/h4,7-8,12-15,21,28-29,34-36H,5-6,9-11,16-20,22-26H2,1-3H3,(H,42,48)/t35-,36-,39-/m0/s1 ; CJV InChIKey InChI 1.03 MXWGXHMLNFPJRF-YFTHYISFSA-N CJV SMILES_CANONICAL CACTVS 3.385 "COC(=O)N[C@H]1CCC[C@@H]1[C@@](C#N)(C2CCN(CC2)CC3CN(C3)c4ccc(cc4)[S](=O)(=O)C5CN(C5)C(=O)CCCN(C)C)c6cccc(F)c6" CJV SMILES CACTVS 3.385 "COC(=O)N[CH]1CCC[CH]1[C](C#N)(C2CCN(CC2)CC3CN(C3)c4ccc(cc4)[S](=O)(=O)C5CN(C5)C(=O)CCCN(C)C)c6cccc(F)c6" CJV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)CCCC(=O)N1CC(C1)S(=O)(=O)c2ccc(cc2)N3CC(C3)CN4CCC(CC4)[C@@](C#N)(c5cccc(c5)F)[C@H]6CCC[C@@H]6NC(=O)OC" CJV SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)CCCC(=O)N1CC(C1)S(=O)(=O)c2ccc(cc2)N3CC(C3)CN4CCC(CC4)C(C#N)(c5cccc(c5)F)C6CCCC6NC(=O)OC" # 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 CJV "SYSTEMATIC NAME" ACDLabs 12.01 "methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate" CJV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl ~{N}-[(1~{S},2~{R})-2-[(~{S})-cyano-[1-[[1-[4-[1-[4-(dimethylamino)butanoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CJV "Create component" 2017-09-26 RCSB CJV "Initial release" 2018-01-24 RCSB #