data_7CF # _chem_comp.id 7CF _chem_comp.name ;[3,5-bis(chloranyl)phenyl]methyl (3~{R})-3-[[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pyrrolidine-1-carboxylate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H52 Cl2 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-05 _chem_comp.pdbx_modified_date 2017-08-11 _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 663.714 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7CF _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 5M0M _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 7CF C1 C1 C 0 1 N N N -17.365 -23.006 3.336 -3.014 1.947 0.348 C1 7CF 1 7CF C2 C2 C 0 1 N N R -16.628 -22.971 4.675 -2.986 0.438 0.594 C2 7CF 2 7CF C3 C3 C 0 1 N N N -16.404 -21.526 5.115 -1.606 -0.113 0.227 C3 7CF 3 7CF C4 C4 C 0 1 N N N -17.628 -20.830 5.671 -0.556 0.470 1.175 C4 7CF 4 7CF C5 C5 C 0 1 N N N -17.548 -19.329 5.547 0.803 -0.073 0.814 C5 7CF 5 7CF O1 O1 O 0 1 N N N -18.530 -18.679 5.188 0.920 -0.850 -0.110 O1 7CF 6 7CF N1 N1 N 0 1 N N N -16.354 -18.778 5.830 1.888 0.306 1.518 N1 7CF 7 7CF C6 C6 C 0 1 N N R -16.051 -17.360 5.692 3.209 -0.222 1.167 C6 7CF 8 7CF N2 N2 N 0 1 N N N -13.878 -16.968 4.886 5.322 0.419 0.237 N2 7CF 9 7CF C8 C7 C 0 1 N N N -12.520 -17.013 4.813 6.260 0.568 -0.720 C8 7CF 10 7CF O2 O2 O 0 1 N N N -11.799 -17.155 5.790 5.935 0.908 -1.840 O2 7CF 11 7CF O3 O3 O 0 1 N N N -12.106 -16.829 3.528 7.555 0.338 -0.435 O3 7CF 12 7CF C9 C8 C 0 1 N N N -10.686 -16.957 3.205 8.510 0.517 -1.514 C9 7CF 13 7CF C10 C9 C 0 1 Y N N -10.490 -17.009 1.710 9.898 0.218 -1.012 C10 7CF 14 7CF C11 C10 C 0 1 Y N N -9.839 -15.985 1.015 10.400 -1.067 -1.091 C11 7CF 15 7CF C12 C11 C 0 1 Y N N -9.673 -16.073 -0.357 11.675 -1.342 -0.629 C12 7CF 16 7CF CL1 CL1 CL 0 0 N N N -8.874 -14.811 -1.268 12.305 -2.957 -0.729 CL1 7CF 17 7CF C13 C12 C 0 1 Y N N -10.133 -17.168 -1.064 12.448 -0.331 -0.088 C13 7CF 18 7CF C14 C13 C 0 1 Y N N -10.763 -18.176 -0.364 11.945 0.956 -0.009 C14 7CF 19 7CF CL2 CL2 CL 0 0 N N N -11.345 -19.555 -1.256 12.914 2.226 0.669 CL2 7CF 20 7CF C15 C14 C 0 1 Y N N -10.945 -18.109 0.998 10.672 1.231 -0.476 C15 7CF 21 7CF C16 C15 C 0 1 N N R -15.279 -23.718 4.651 -4.051 -0.240 -0.271 C16 7CF 22 7CF C17 C16 C 0 1 N N N -14.724 -23.972 6.080 -4.064 -1.766 -0.009 C17 7CF 23 7CF C18 C17 C 0 1 N N N -13.850 -25.239 5.990 -5.505 -2.120 0.449 C18 7CF 24 7CF C19 C18 C 0 1 N N S -13.794 -25.542 4.494 -6.344 -0.985 -0.148 C19 7CF 25 7CF C20 C19 C 0 1 N N R -13.324 -26.919 4.032 -7.684 -0.732 0.517 C20 7CF 26 7CF C21 C20 C 0 1 N N S -11.936 -27.285 4.581 -8.601 -1.943 0.344 C21 7CF 27 7CF O4 O4 O 0 1 N N N -11.948 -27.361 6.021 -8.015 -3.080 0.981 O4 7CF 28 7CF C22 C21 C 0 1 N N N -11.442 -28.623 4.030 -9.961 -1.647 0.980 C22 7CF 29 7CF C23 C22 C 0 1 N N S -11.509 -28.729 2.500 -10.591 -0.430 0.299 C23 7CF 30 7CF C24 C23 C 0 1 N N N -10.392 -27.902 1.832 -10.782 -0.722 -1.191 C24 7CF 31 7CF C25 C24 C 0 1 N N R -10.427 -27.982 0.312 -11.412 0.494 -1.872 C25 7CF 32 7CF O5 O5 O 0 1 N N N -9.416 -27.142 -0.269 -11.590 0.221 -3.264 O5 7CF 33 7CF C26 C25 C 0 1 N N N -11.788 -27.569 -0.198 -10.494 1.706 -1.704 C26 7CF 34 7CF C27 C26 C 0 1 N N N -12.867 -28.461 0.411 -10.303 1.998 -0.214 C27 7CF 35 7CF C28 C27 C 0 1 N N S -12.934 -28.416 1.958 -9.671 0.781 0.467 C28 7CF 36 7CF C29 C28 C 0 1 N N N -13.937 -29.516 2.400 -9.476 1.074 1.956 C29 7CF 37 7CF C30 C29 C 0 1 N N S -13.357 -27.007 2.486 -8.317 0.483 -0.179 C30 7CF 38 7CF C31 C30 C 0 1 N N N -14.689 -26.501 1.910 -7.417 1.711 -0.096 C31 7CF 39 7CF C32 C31 C 0 1 N N N -15.125 -25.137 2.455 -6.013 1.415 -0.650 C32 7CF 40 7CF C33 C32 C 0 1 N N R -15.183 -25.116 3.987 -5.441 0.249 0.125 C33 7CF 41 7CF C34 C33 C 0 1 N N N -16.318 -26.024 4.502 -5.474 0.558 1.623 C34 7CF 42 7CF C35 C34 C 0 1 N N N -14.636 -16.989 6.147 3.875 0.637 0.063 C35 7CF 43 7CF C7 C35 C 0 1 N N N -16.159 -16.848 4.246 4.207 -0.047 2.342 C7 7CF 44 7CF C37 C36 C 0 1 N N N -14.750 -16.872 3.699 5.574 0.014 1.627 C37 7CF 45 7CF H1 H1 H 0 1 N N N -18.314 -22.457 3.425 -2.810 2.148 -0.704 H1 7CF 46 7CF H2 H2 H 0 1 N N N -16.741 -22.536 2.562 -3.997 2.340 0.609 H2 7CF 47 7CF H3 H3 H 0 1 N N N -17.570 -24.050 3.058 -2.255 2.430 0.964 H3 7CF 48 7CF H4 H4 H 0 1 N N N -17.268 -23.458 5.426 -3.190 0.237 1.645 H4 7CF 49 7CF H5 H5 H 0 1 N N N -15.627 -21.523 5.893 -1.613 -1.200 0.317 H5 7CF 50 7CF H6 H6 H 0 1 N N N -16.053 -20.954 4.243 -1.365 0.164 -0.799 H6 7CF 51 7CF H7 H7 H 0 1 N N N -18.514 -21.182 5.122 -0.549 1.556 1.085 H7 7CF 52 7CF H8 H8 H 0 1 N N N -17.729 -21.091 6.735 -0.798 0.192 2.201 H8 7CF 53 7CF H9 H9 H 0 1 N N N -15.627 -19.382 6.157 1.794 0.927 2.257 H9 7CF 54 7CF H10 H10 H 0 1 N N N -16.762 -16.786 6.304 3.142 -1.266 0.862 H10 7CF 55 7CF H11 H11 H 0 1 N N N -10.294 -17.881 3.654 8.265 -0.161 -2.332 H11 7CF 56 7CF H12 H12 H 0 1 N N N -10.142 -16.092 3.612 8.466 1.546 -1.871 H12 7CF 57 7CF H13 H13 H 0 1 N N N -9.465 -15.124 1.549 9.797 -1.857 -1.513 H13 7CF 58 7CF H14 H14 H 0 1 N N N -10.003 -17.233 -2.134 13.441 -0.546 0.276 H14 7CF 59 7CF H15 H15 H 0 1 N N N -11.444 -18.916 1.515 10.280 2.235 -0.415 H15 7CF 60 7CF H16 H16 H 0 1 N N N -14.557 -23.067 4.137 -3.865 -0.038 -1.326 H16 7CF 61 7CF H17 H17 H 0 1 N N N -14.119 -23.115 6.411 -3.820 -2.305 -0.925 H17 7CF 62 7CF H18 H18 H 0 1 N N N -15.552 -24.131 6.787 -3.349 -2.018 0.774 H18 7CF 63 7CF H19 H19 H 0 1 N N N -14.311 -26.072 6.541 -5.814 -3.083 0.042 H19 7CF 64 7CF H20 H20 H 0 1 N N N -12.843 -25.049 6.389 -5.574 -2.123 1.537 H20 7CF 65 7CF H21 H21 H 0 1 N N N -13.083 -24.820 4.065 -6.475 -1.133 -1.220 H21 7CF 66 7CF H22 H22 H 0 1 N N N -14.038 -27.661 4.418 -7.536 -0.531 1.578 H22 7CF 67 7CF H23 H23 H 0 1 N N N -11.229 -26.504 4.265 -8.734 -2.150 -0.718 H23 7CF 68 7CF H24 H24 H 0 1 N N N -12.253 -26.536 6.380 -8.544 -3.887 0.911 H24 7CF 69 7CF H25 H25 H 0 1 N N N -12.061 -29.424 4.460 -10.615 -2.511 0.858 H25 7CF 70 7CF H26 H26 H 0 1 N N N -10.396 -28.761 4.341 -9.828 -1.440 2.042 H26 7CF 71 7CF H27 H27 H 0 1 N N N -11.309 -29.781 2.251 -11.558 -0.219 0.755 H27 7CF 72 7CF H28 H28 H 0 1 N N N -9.419 -28.278 2.181 -9.814 -0.933 -1.646 H28 7CF 73 7CF H29 H29 H 0 1 N N N -10.507 -26.850 2.131 -11.436 -1.586 -1.311 H29 7CF 74 7CF H30 H30 H 0 1 N N N -10.248 -29.027 0.017 -12.380 0.704 -1.417 H30 7CF 75 7CF H31 H31 H 0 1 N N N -8.562 -27.404 0.054 -11.986 0.950 -3.760 H31 7CF 76 7CF H32 H32 H 0 1 N N N -11.980 -26.523 0.082 -9.527 1.496 -2.160 H32 7CF 77 7CF H33 H33 H 0 1 N N N -11.811 -27.666 -1.294 -10.944 2.572 -2.188 H33 7CF 78 7CF H34 H34 H 0 1 N N N -13.842 -28.141 0.015 -9.649 2.862 -0.093 H34 7CF 79 7CF H35 H35 H 0 1 N N N -12.669 -29.499 0.105 -11.270 2.207 0.243 H35 7CF 80 7CF H36 H36 H 0 1 N N N -14.017 -29.521 3.497 -10.443 1.285 2.414 H36 7CF 81 7CF H37 H37 H 0 1 N N N -14.924 -29.309 1.961 -9.026 0.207 2.441 H37 7CF 82 7CF H38 H38 H 0 1 N N N -13.580 -30.497 2.054 -8.821 1.937 2.074 H38 7CF 83 7CF H39 H39 H 0 1 N N N -12.586 -26.309 2.127 -8.474 0.244 -1.231 H39 7CF 84 7CF H40 H40 H 0 1 N N N -15.471 -27.236 2.151 -7.862 2.525 -0.668 H40 7CF 85 7CF H41 H41 H 0 1 N N N -14.585 -26.420 0.818 -7.332 2.013 0.947 H41 7CF 86 7CF H42 H42 H 0 1 N N N -14.407 -24.375 2.117 -6.080 1.146 -1.705 H42 7CF 87 7CF H43 H43 H 0 1 N N N -16.124 -24.901 2.060 -5.375 2.290 -0.529 H43 7CF 88 7CF H44 H44 H 0 1 N N N -16.342 -25.994 5.601 -6.497 0.782 1.925 H44 7CF 89 7CF H45 H45 H 0 1 N N N -17.280 -25.669 4.105 -5.112 -0.306 2.180 H45 7CF 90 7CF H46 H46 H 0 1 N N N -16.142 -27.057 4.167 -4.837 1.417 1.831 H46 7CF 91 7CF H47 H47 H 0 1 N N N -14.232 -17.743 6.838 3.556 0.299 -0.924 H47 7CF 92 7CF H48 H48 H 0 1 N N N -14.623 -16.002 6.633 3.629 1.690 0.202 H48 7CF 93 7CF H49 H49 H 0 1 N N N -16.559 -15.824 4.230 4.012 0.880 2.880 H49 7CF 94 7CF H50 H50 H 0 1 N N N -16.812 -17.506 3.654 4.160 -0.901 3.018 H50 7CF 95 7CF H51 H51 H 0 1 N N N -14.606 -17.743 3.042 6.047 -0.968 1.647 H51 7CF 96 7CF H52 H52 H 0 1 N N N -14.538 -15.950 3.138 6.216 0.746 2.117 H52 7CF 97 # 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 7CF CL1 C12 SING N N 1 7CF CL2 C14 SING N N 2 7CF C13 C14 DOUB Y N 3 7CF C13 C12 SING Y N 4 7CF C14 C15 SING Y N 5 7CF C12 C11 DOUB Y N 6 7CF O5 C25 SING N N 7 7CF C26 C25 SING N N 8 7CF C26 C27 SING N N 9 7CF C25 C24 SING N N 10 7CF C27 C28 SING N N 11 7CF C15 C10 DOUB Y N 12 7CF C11 C10 SING Y N 13 7CF C10 C9 SING N N 14 7CF C24 C23 SING N N 15 7CF C31 C32 SING N N 16 7CF C31 C30 SING N N 17 7CF C28 C29 SING N N 18 7CF C28 C30 SING N N 19 7CF C28 C23 SING N N 20 7CF C32 C33 SING N N 21 7CF C30 C20 SING N N 22 7CF C23 C22 SING N N 23 7CF C9 O3 SING N N 24 7CF C1 C2 SING N N 25 7CF O3 C8 SING N N 26 7CF C37 C7 SING N N 27 7CF C37 N2 SING N N 28 7CF C33 C19 SING N N 29 7CF C33 C34 SING N N 30 7CF C33 C16 SING N N 31 7CF C22 C21 SING N N 32 7CF C20 C19 SING N N 33 7CF C20 C21 SING N N 34 7CF C7 C6 SING N N 35 7CF C19 C18 SING N N 36 7CF C21 O4 SING N N 37 7CF C16 C2 SING N N 38 7CF C16 C17 SING N N 39 7CF C2 C3 SING N N 40 7CF C8 N2 SING N N 41 7CF C8 O2 DOUB N N 42 7CF N2 C35 SING N N 43 7CF C3 C4 SING N N 44 7CF O1 C5 DOUB N N 45 7CF C5 C4 SING N N 46 7CF C5 N1 SING N N 47 7CF C6 N1 SING N N 48 7CF C6 C35 SING N N 49 7CF C18 C17 SING N N 50 7CF C1 H1 SING N N 51 7CF C1 H2 SING N N 52 7CF C1 H3 SING N N 53 7CF C2 H4 SING N N 54 7CF C3 H5 SING N N 55 7CF C3 H6 SING N N 56 7CF C4 H7 SING N N 57 7CF C4 H8 SING N N 58 7CF N1 H9 SING N N 59 7CF C6 H10 SING N N 60 7CF C9 H11 SING N N 61 7CF C9 H12 SING N N 62 7CF C11 H13 SING N N 63 7CF C13 H14 SING N N 64 7CF C15 H15 SING N N 65 7CF C16 H16 SING N N 66 7CF C17 H17 SING N N 67 7CF C17 H18 SING N N 68 7CF C18 H19 SING N N 69 7CF C18 H20 SING N N 70 7CF C19 H21 SING N N 71 7CF C20 H22 SING N N 72 7CF C21 H23 SING N N 73 7CF O4 H24 SING N N 74 7CF C22 H25 SING N N 75 7CF C22 H26 SING N N 76 7CF C23 H27 SING N N 77 7CF C24 H28 SING N N 78 7CF C24 H29 SING N N 79 7CF C25 H30 SING N N 80 7CF O5 H31 SING N N 81 7CF C26 H32 SING N N 82 7CF C26 H33 SING N N 83 7CF C27 H34 SING N N 84 7CF C27 H35 SING N N 85 7CF C29 H36 SING N N 86 7CF C29 H37 SING N N 87 7CF C29 H38 SING N N 88 7CF C30 H39 SING N N 89 7CF C31 H40 SING N N 90 7CF C31 H41 SING N N 91 7CF C32 H42 SING N N 92 7CF C32 H43 SING N N 93 7CF C34 H44 SING N N 94 7CF C34 H45 SING N N 95 7CF C34 H46 SING N N 96 7CF C35 H47 SING N N 97 7CF C35 H48 SING N N 98 7CF C7 H49 SING N N 99 7CF C7 H50 SING N N 100 7CF C37 H51 SING N N 101 7CF C37 H52 SING N N 102 # 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 7CF InChI InChI 1.03 ;InChI=1S/C36H52Cl2N2O5/c1-21(4-7-32(43)39-26-10-13-40(19-26)34(44)45-20-22-14-24(37)18-25(38)15-22)28-5-6-29-33-30(9-12-36(28,29)3)35(2)11-8-27(41)16-23(35)17-31(33)42/h14-15,18,21,23,26-31,33,41-42H,4-13,16-17,19-20H2,1-3H3,(H,39,43)/t21-,23+,26-,27-,28-,29+,30+,31+,33+,35+,36-/m1/s1 ; 7CF InChIKey InChI 1.03 ZEXNABOXYLWWLJ-WGEHOESMSA-N 7CF SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCC(=O)N[C@@H]1CCN(C1)C(=O)OCc2cc(Cl)cc(Cl)c2)[C@H]3CC[C@H]4[C@@H]5[C@@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C" 7CF SMILES CACTVS 3.385 "C[CH](CCC(=O)N[CH]1CCN(C1)C(=O)OCc2cc(Cl)cc(Cl)c2)[CH]3CC[CH]4[CH]5[CH](O)C[CH]6C[CH](O)CC[C]6(C)[CH]5CC[C]34C" 7CF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CCC(=O)N[C@@H]1CCN(C1)C(=O)OCc2cc(cc(c2)Cl)Cl)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4[C@H](C[C@H]6[C@@]5(CC[C@H](C6)O)C)O)C" 7CF SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCC(=O)NC1CCN(C1)C(=O)OCc2cc(cc(c2)Cl)Cl)C3CCC4C3(CCC5C4C(CC6C5(CCC(C6)O)C)O)C" # 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 7CF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;[3,5-bis(chloranyl)phenyl]methyl (3~{R})-3-[[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pyrrolidine-1-carboxylate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7CF "Create component" 2016-10-05 EBI 7CF "Initial release" 2017-08-16 RCSB #