data_7F1 # _chem_comp.id 7F1 _chem_comp.name "(2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H46 N6 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-04 _chem_comp.pdbx_modified_date 2016-02-26 _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 690.852 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7F1 _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 5FMG _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 7F1 C01 C01 C 0 1 N N S -28.973 11.618 -12.647 5.225 0.188 1.080 C01 7F1 1 7F1 N01 N01 N 0 1 N N N -27.928 11.642 -11.619 4.169 -0.025 0.087 N01 7F1 2 7F1 O01 O01 O 0 1 N N N -27.657 8.140 -15.710 4.327 4.906 0.481 O01 7F1 3 7F1 S01 S01 S 0 1 N N N -27.011 8.457 -14.441 5.527 4.178 0.258 S01 7F1 4 7F1 C02 C02 C 0 1 N N N -28.553 10.672 -13.772 5.655 1.633 1.053 C02 7F1 5 7F1 N02 N02 N 0 1 Y N N -31.193 14.514 -10.546 5.713 -4.180 1.747 N02 7F1 6 7F1 O02 O02 O 0 1 N N N -25.980 9.398 -14.873 6.603 4.240 1.183 O02 7F1 7 7F1 C03 C03 C 0 1 N N N -28.192 9.251 -13.267 5.024 2.490 0.289 C03 7F1 8 7F1 N03 N03 N 0 1 N N N -27.339 10.634 -8.199 0.500 0.355 -0.033 N03 7F1 9 7F1 O03 O03 O 0 1 N N N -28.619 9.655 -10.627 2.602 0.635 1.511 O03 7F1 10 7F1 C04 C04 C 0 1 N N N -26.270 6.959 -13.682 6.126 4.441 -1.434 C04 7F1 11 7F1 N04 N04 N 0 1 N N N -26.456 12.079 -4.792 -3.023 -0.579 -0.612 N04 7F1 12 7F1 O04 O04 O 0 1 N N N -25.843 12.207 -7.404 -0.567 -0.990 -1.437 O04 7F1 13 7F1 C05 C05 C 0 1 N N N -29.152 13.033 -13.216 6.422 -0.706 0.752 C05 7F1 14 7F1 N05 N05 N 0 1 N N N -23.013 12.710 -4.359 -6.637 -0.114 -1.215 N05 7F1 15 7F1 O05 O05 O 0 1 N N N -21.177 13.653 -5.693 -8.982 1.107 -2.163 O05 7F1 16 7F1 C06 C06 C 0 1 Y N N -29.999 13.905 -12.230 6.023 -2.152 0.899 C06 7F1 17 7F1 N06 N06 N 0 1 Y N N -29.565 12.448 -2.218 -4.748 1.474 3.288 N06 7F1 18 7F1 O06 O06 O 0 1 N N N -24.687 10.819 -5.599 -4.532 0.952 -0.065 O06 7F1 19 7F1 C07 C07 C 0 1 Y N N -30.279 15.332 -12.464 5.371 -2.984 -0.116 C07 7F1 20 7F1 C08 C08 C 0 1 Y N N -31.079 15.724 -11.324 5.199 -4.251 0.472 C08 7F1 21 7F1 C09 C09 C 0 1 Y N N -30.545 13.423 -11.090 6.199 -2.923 1.984 C09 7F1 22 7F1 C10 C10 C 0 1 Y N N -29.950 16.219 -13.440 4.940 -2.759 -1.424 C10 7F1 23 7F1 C11 C11 C 0 1 Y N N -30.391 17.544 -13.353 4.352 -3.771 -2.128 C11 7F1 24 7F1 C12 C12 C 0 1 Y N N -31.178 17.957 -12.247 4.178 -5.022 -1.553 C12 7F1 25 7F1 C13 C13 C 0 1 Y N N -31.517 17.039 -11.237 4.597 -5.267 -0.263 C13 7F1 26 7F1 C14 C14 C 0 1 N N N -27.840 10.549 -10.606 2.884 0.229 0.404 C14 7F1 27 7F1 C15 C15 C 0 1 N N S -26.732 10.585 -9.528 1.798 0.009 -0.618 C15 7F1 28 7F1 C16 C16 C 0 1 N N N -25.868 9.339 -9.646 2.060 0.894 -1.838 C16 7F1 29 7F1 C17 C17 C 0 1 N N N -24.433 9.743 -10.038 1.030 0.581 -2.925 C17 7F1 30 7F1 C18 C18 C 0 1 N N N -24.222 9.495 -11.543 1.212 1.549 -4.096 C18 7F1 31 7F1 C19 C19 C 0 1 N N N -23.408 8.894 -9.222 1.227 -0.855 -3.416 C19 7F1 32 7F1 C20 C20 C 0 1 N N N -26.777 11.534 -7.158 -0.627 -0.202 -0.517 C20 7F1 33 7F1 C21 C21 C 0 1 N N S -27.418 11.587 -5.754 -1.962 0.154 0.085 C21 7F1 34 7F1 C22 C22 C 0 1 N N N -28.627 12.540 -5.787 -1.970 -0.223 1.567 C22 7F1 35 7F1 C23 C23 C 0 1 Y N N -29.248 12.668 -4.348 -3.257 0.243 2.197 C23 7F1 36 7F1 C24 C24 C 0 1 N N N -21.948 14.673 -5.062 -7.894 1.924 -1.722 C24 7F1 37 7F1 C25 C25 C 0 1 N N N -20.745 12.527 -4.954 -9.069 -0.150 -1.486 C25 7F1 38 7F1 C26 C26 C 0 1 N N N -21.902 12.037 -4.043 -7.766 -0.926 -1.692 C26 7F1 39 7F1 C27 C27 C 0 1 N N N -23.002 14.020 -4.138 -6.579 1.169 -1.932 C27 7F1 40 7F1 C28 C28 C 0 1 N N N -24.055 12.168 -3.746 -5.370 -0.846 -1.344 C28 7F1 41 7F1 C29 C29 C 0 1 N N N -25.051 11.612 -4.799 -4.279 -0.092 -0.628 C29 7F1 42 7F1 C30 C30 C 0 1 Y N N -30.470 13.429 -4.070 -4.534 -0.476 2.207 C30 7F1 43 7F1 C31 C31 C 0 1 Y N N -30.670 13.277 -2.652 -5.437 0.345 2.907 C31 7F1 44 7F1 C32 C32 C 0 1 Y N N -28.712 12.085 -3.256 -3.451 1.396 2.857 C32 7F1 45 7F1 C33 C33 C 0 1 Y N N -31.332 14.166 -4.845 -4.960 -1.703 1.697 C33 7F1 46 7F1 C34 C34 C 0 1 Y N N -32.443 14.790 -4.247 -6.254 -2.102 1.880 C34 7F1 47 7F1 C35 C35 C 0 1 Y N N -32.664 14.656 -2.851 -7.149 -1.295 2.569 C35 7F1 48 7F1 C36 C36 C 0 1 Y N N -31.774 13.897 -2.053 -6.750 -0.080 3.081 C36 7F1 49 7F1 H01 H01 H 0 1 N N N -29.925 11.275 -12.216 4.846 -0.060 2.071 H01 7F1 50 7F1 H1 H1 H 0 1 N N N -27.270 12.395 -11.596 4.395 -0.350 -0.799 H1 7F1 51 7F1 H2 H2 H 0 1 N N N -28.512 10.963 -14.811 6.484 1.961 1.663 H2 7F1 52 7F1 H051 H051 H 0 0 N N N -28.164 13.497 -13.356 6.745 -0.521 -0.272 H051 7F1 53 7F1 H052 H052 H 0 0 N N N -29.669 12.973 -14.185 7.240 -0.484 1.437 H052 7F1 54 7F1 H3 H3 H 0 1 N N N -28.574 8.795 -12.365 4.195 2.162 -0.321 H3 7F1 55 7F1 H041 H041 H 0 0 N N N -25.791 7.229 -12.729 6.461 5.472 -1.545 H041 7F1 56 7F1 H042 H042 H 0 0 N N N -27.058 6.213 -13.499 6.957 3.765 -1.634 H042 7F1 57 7F1 H043 H043 H 0 0 N N N -25.517 6.537 -14.364 5.319 4.243 -2.140 H043 7F1 58 7F1 H02 H02 H 0 1 N N N -31.699 14.469 -9.685 5.724 -4.911 2.385 H02 7F1 59 7F1 H09 H09 H 0 1 N N N -30.487 12.419 -10.697 6.655 -2.598 2.908 H09 7F1 60 7F1 H03 H03 H 0 1 N N N -28.132 10.062 -7.990 0.453 0.986 0.703 H03 7F1 61 7F1 H15 H15 H 0 1 N N N -26.107 11.476 -9.690 1.792 -1.037 -0.922 H15 7F1 62 7F1 H04 H04 H 0 1 N N N -26.746 12.748 -4.108 -2.820 -1.414 -1.061 H04 7F1 63 7F1 H21 H21 H 0 1 N N N -27.760 10.579 -5.475 -2.133 1.225 -0.019 H21 7F1 64 7F1 H261 H261 H 0 0 N N N -21.646 12.220 -2.989 -7.636 -1.143 -2.753 H261 7F1 65 7F1 H262 H262 H 0 0 N N N -22.065 10.960 -4.199 -7.805 -1.860 -1.131 H262 7F1 66 7F1 H271 H271 H 0 0 N N N -23.995 14.440 -4.356 -5.752 1.765 -1.545 H271 7F1 67 7F1 H272 H272 H 0 0 N N N -22.744 14.215 -3.087 -6.430 0.985 -2.996 H272 7F1 68 7F1 H281 H281 H 0 0 N N N -23.712 11.348 -3.098 -5.477 -1.837 -0.903 H281 7F1 69 7F1 H282 H282 H 0 0 N N N -24.558 12.932 -3.135 -5.112 -0.944 -2.398 H282 7F1 70 7F1 H241 H241 H 0 0 N N N -21.286 15.318 -4.466 -7.878 2.850 -2.298 H241 7F1 71 7F1 H242 H242 H 0 0 N N N -22.455 15.277 -5.829 -8.017 2.155 -0.664 H242 7F1 72 7F1 H251 H251 H 0 0 N N N -20.456 11.722 -5.646 -9.226 0.021 -0.421 H251 7F1 73 7F1 H252 H252 H 0 0 N N N -19.881 12.805 -4.333 -9.903 -0.724 -1.890 H252 7F1 74 7F1 H06 H06 H 0 1 N N N -29.429 12.165 -1.269 -5.126 2.217 3.785 H06 7F1 75 7F1 H32 H32 H 0 1 N N N -27.823 11.475 -3.200 -2.696 2.151 3.022 H32 7F1 76 7F1 H10 H10 H 0 1 N N N -29.350 15.902 -14.280 5.070 -1.787 -1.878 H10 7F1 77 7F1 H13 H13 H 0 1 N N N -32.116 17.356 -10.396 4.459 -6.244 0.175 H13 7F1 78 7F1 H11 H11 H 0 1 N N N -30.133 18.252 -14.127 4.018 -3.596 -3.141 H11 7F1 79 7F1 H12 H12 H 0 1 N N N -31.518 18.980 -12.181 3.712 -5.812 -2.122 H12 7F1 80 7F1 H161 H161 H 0 0 N N N -25.850 8.813 -8.680 1.978 1.942 -1.552 H161 7F1 81 7F1 H162 H162 H 0 0 N N N -26.286 8.675 -10.417 3.062 0.699 -2.220 H162 7F1 82 7F1 H17 H17 H 0 1 N N N -24.278 10.809 -9.816 0.025 0.690 -2.516 H17 7F1 83 7F1 H181 H181 H 0 0 N N N -23.198 9.783 -11.823 2.217 1.439 -4.504 H181 7F1 84 7F1 H182 H182 H 0 0 N N N -24.376 8.428 -11.764 0.478 1.326 -4.870 H182 7F1 85 7F1 H183 H183 H 0 0 N N N -24.942 10.096 -12.118 1.072 2.572 -3.746 H183 7F1 86 7F1 H191 H191 H 0 0 N N N -22.385 9.184 -9.503 1.096 -1.545 -2.582 H191 7F1 87 7F1 H192 H192 H 0 0 N N N -23.557 9.073 -8.147 0.493 -1.078 -4.190 H192 7F1 88 7F1 H193 H193 H 0 0 N N N -23.560 7.827 -9.441 2.231 -0.965 -3.825 H193 7F1 89 7F1 H221 H221 H 0 0 N N N -28.300 13.532 -6.133 -1.888 -1.306 1.667 H221 7F1 90 7F1 H222 H222 H 0 0 N N N -29.386 12.143 -6.477 -1.127 0.252 2.068 H222 7F1 91 7F1 H33 H33 H 0 1 N N N -31.158 14.266 -5.906 -4.269 -2.336 1.159 H33 7F1 92 7F1 H36 H36 H 0 1 N N N -31.945 13.797 -0.991 -7.453 0.540 3.616 H36 7F1 93 7F1 H34 H34 H 0 1 N N N -33.126 15.370 -4.849 -6.583 -3.052 1.485 H34 7F1 94 7F1 H35 H35 H 0 1 N N N -33.517 15.136 -2.395 -8.169 -1.623 2.705 H35 7F1 95 # 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 7F1 C01 N01 SING N N 1 7F1 C01 C02 SING N N 2 7F1 C01 C05 SING N N 3 7F1 N01 C14 SING N N 4 7F1 O01 S01 DOUB N N 5 7F1 S01 O02 DOUB N N 6 7F1 S01 C03 SING N N 7 7F1 S01 C04 SING N N 8 7F1 C02 C03 DOUB N Z 9 7F1 N02 C08 SING Y N 10 7F1 N02 C09 SING Y N 11 7F1 N03 C15 SING N N 12 7F1 N03 C20 SING N N 13 7F1 O03 C14 DOUB N N 14 7F1 N04 C21 SING N N 15 7F1 N04 C29 SING N N 16 7F1 O04 C20 DOUB N N 17 7F1 C05 C06 SING N N 18 7F1 N05 C26 SING N N 19 7F1 N05 C27 SING N N 20 7F1 N05 C28 SING N N 21 7F1 O05 C24 SING N N 22 7F1 O05 C25 SING N N 23 7F1 C06 C07 SING Y N 24 7F1 C06 C09 DOUB Y N 25 7F1 N06 C31 SING Y N 26 7F1 N06 C32 SING Y N 27 7F1 O06 C29 DOUB N N 28 7F1 C07 C08 SING Y N 29 7F1 C07 C10 DOUB Y N 30 7F1 C08 C13 DOUB Y N 31 7F1 C10 C11 SING Y N 32 7F1 C11 C12 DOUB Y N 33 7F1 C12 C13 SING Y N 34 7F1 C14 C15 SING N N 35 7F1 C15 C16 SING N N 36 7F1 C16 C17 SING N N 37 7F1 C17 C18 SING N N 38 7F1 C17 C19 SING N N 39 7F1 C20 C21 SING N N 40 7F1 C21 C22 SING N N 41 7F1 C22 C23 SING N N 42 7F1 C23 C30 SING Y N 43 7F1 C23 C32 DOUB Y N 44 7F1 C24 C27 SING N N 45 7F1 C25 C26 SING N N 46 7F1 C28 C29 SING N N 47 7F1 C30 C31 SING Y N 48 7F1 C30 C33 DOUB Y N 49 7F1 C31 C36 DOUB Y N 50 7F1 C33 C34 SING Y N 51 7F1 C34 C35 DOUB Y N 52 7F1 C35 C36 SING Y N 53 7F1 C01 H01 SING N N 54 7F1 N01 H1 SING N N 55 7F1 C02 H2 SING N N 56 7F1 C05 H051 SING N N 57 7F1 C05 H052 SING N N 58 7F1 C03 H3 SING N N 59 7F1 C04 H041 SING N N 60 7F1 C04 H042 SING N N 61 7F1 C04 H043 SING N N 62 7F1 N02 H02 SING N N 63 7F1 C09 H09 SING N N 64 7F1 N03 H03 SING N N 65 7F1 C15 H15 SING N N 66 7F1 N04 H04 SING N N 67 7F1 C21 H21 SING N N 68 7F1 C26 H261 SING N N 69 7F1 C26 H262 SING N N 70 7F1 C27 H271 SING N N 71 7F1 C27 H272 SING N N 72 7F1 C28 H281 SING N N 73 7F1 C28 H282 SING N N 74 7F1 C24 H241 SING N N 75 7F1 C24 H242 SING N N 76 7F1 C25 H251 SING N N 77 7F1 C25 H252 SING N N 78 7F1 N06 H06 SING N N 79 7F1 C32 H32 SING N N 80 7F1 C10 H10 SING N N 81 7F1 C13 H13 SING N N 82 7F1 C11 H11 SING N N 83 7F1 C12 H12 SING N N 84 7F1 C16 H161 SING N N 85 7F1 C16 H162 SING N N 86 7F1 C17 H17 SING N N 87 7F1 C18 H181 SING N N 88 7F1 C18 H182 SING N N 89 7F1 C18 H183 SING N N 90 7F1 C19 H191 SING N N 91 7F1 C19 H192 SING N N 92 7F1 C19 H193 SING N N 93 7F1 C22 H221 SING N N 94 7F1 C22 H222 SING N N 95 7F1 C33 H33 SING N N 96 7F1 C36 H36 SING N N 97 7F1 C34 H34 SING N N 98 7F1 C35 H35 SING N N 99 # 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 7F1 InChI InChI 1.03 ;InChI=1S/C36H46N6O6S/c1-24(2)18-32(35(44)39-27(12-17-49(3,46)47)19-25-21-37-30-10-6-4-8-28(25)30)41-36(45)33(40-34(43)23-42-13-15-48-16-14-42)20-26-22-38-31-11-7-5-9-29(26)31/h4-12,17,21-22,24,27,32-33,37-38H,13-16,18-20,23H2,1-3H3,(H,39,44)(H,40,43)(H,41,45)/t27-,32+,33+/m1/s1 ; 7F1 InChIKey InChI 1.03 AZZZSQJQBKRGDX-LGBXHZPNSA-N 7F1 SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN3CCOCC3)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)\C=C/[S](C)(=O)=O" 7F1 SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)CN3CCOCC3)C(=O)N[CH](Cc4c[nH]c5ccccc45)C=C[S](C)(=O)=O" 7F1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)/C=C/S(=O)(=O)C)NC(=O)[C@H](Cc3c[nH]c4c3cccc4)NC(=O)CN5CCOCC5" 7F1 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C=CS(=O)(=O)C)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)CN5CCOCC5" # 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 7F1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7F1 "Create component" 2015-11-04 EBI 7F1 "Other modification" 2016-02-05 EBI 7F1 "Initial release" 2016-03-02 RCSB #