data_7CW # _chem_comp.id 7CW _chem_comp.name ;[3,5-bis(chloranyl)phenyl]methyl ~{N}-[2-[[(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]ethyl]carbamate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H50 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 2016-10-06 _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 637.677 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7CW _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 5M0S _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 7CW C1 C1 C 0 1 N N N -17.271 -23.429 3.957 -3.057 1.974 0.762 C1 7CW 1 7CW C2 C2 C 0 1 N N R -16.458 -23.621 5.241 -2.927 0.508 0.343 C2 7CW 2 7CW C3 C3 C 0 1 N N N -16.029 -22.253 5.799 -1.570 0.288 -0.328 C3 7CW 3 7CW C4 C4 C 0 1 N N N -17.155 -21.396 6.367 -0.453 0.518 0.692 C4 7CW 4 7CW C5 C5 C 0 1 N N N -16.969 -19.932 6.058 0.884 0.301 0.030 C5 7CW 5 7CW O1 O1 O 0 1 N N N -17.875 -19.251 5.574 0.938 -0.007 -1.141 O1 7CW 6 7CW N1 N1 N 0 1 N N N -15.769 -19.421 6.348 2.019 0.451 0.741 N1 7CW 7 7CW C6 C6 C 0 1 N N N -15.377 -18.042 6.093 3.319 0.240 0.098 C6 7CW 8 7CW C7 C7 C 0 1 N N N -13.868 -17.898 6.110 4.436 0.470 1.118 C7 7CW 9 7CW N2 N2 N 0 1 N N N -13.268 -18.248 4.840 5.735 0.259 0.475 N2 7CW 10 7CW C8 C8 C 0 1 N N N -11.946 -18.113 4.625 6.871 0.408 1.185 C8 7CW 11 7CW O2 O2 O 0 1 N N N -11.149 -17.746 5.468 6.817 0.718 2.359 O2 7CW 12 7CW O3 O3 O 0 1 N N N -11.630 -18.434 3.340 8.065 0.215 0.594 O3 7CW 13 7CW C9 C9 C 0 1 N N N -10.437 -17.813 2.783 9.246 0.392 1.420 C9 7CW 14 7CW C10 C10 C 0 1 Y N N -10.347 -17.984 1.292 10.480 0.136 0.595 C10 7CW 15 7CW C11 C11 C 0 1 Y N N -10.841 -19.123 0.669 11.083 1.176 -0.087 C11 7CW 16 7CW C12 C12 C 0 1 Y N N -10.735 -19.259 -0.697 12.216 0.940 -0.846 C12 7CW 17 7CW CL1 CL1 CL 0 0 N N N -11.364 -20.687 -1.474 12.974 2.247 -1.702 CL1 7CW 18 7CW C13 C13 C 0 1 Y N N -10.133 -18.287 -1.477 12.745 -0.336 -0.922 C13 7CW 19 7CW C14 C14 C 0 1 Y N N -9.637 -17.160 -0.844 12.141 -1.376 -0.239 C14 7CW 20 7CW CL2 CL2 CL 0 0 N N N -8.876 -15.924 -1.810 12.804 -2.977 -0.333 CL2 7CW 21 7CW C15 C15 C 0 1 Y N N -9.736 -17.006 0.520 11.011 -1.138 0.524 C15 7CW 22 7CW C16 C16 C 0 1 N N R -15.209 -24.522 5.082 -4.045 0.157 -0.640 C16 7CW 23 7CW C17 C17 C 0 1 N N N -14.684 -25.018 6.459 -3.953 -1.335 -1.048 C17 7CW 24 7CW C18 C18 C 0 1 N N N -13.914 -26.326 6.198 -5.316 -1.977 -0.670 C18 7CW 25 7CW C19 C19 C 0 1 N N S -13.890 -26.441 4.673 -6.270 -0.778 -0.665 C19 7CW 26 7CW C20 C20 C 0 1 N N R -13.525 -27.784 4.032 -7.540 -0.948 0.148 C20 7CW 27 7CW C21 C21 C 0 1 N N S -12.172 -28.321 4.528 -8.410 -2.057 -0.448 C21 7CW 28 7CW O4 O4 O 0 1 N N N -12.166 -28.525 5.956 -7.701 -3.296 -0.399 O4 7CW 29 7CW C22 C22 C 0 1 N N N -11.818 -29.643 3.852 -9.705 -2.177 0.357 C22 7CW 30 7CW C23 C23 C 0 1 N N S -11.848 -29.553 2.316 -10.465 -0.851 0.306 C23 7CW 31 7CW C24 C24 C 0 1 N N N -10.621 -28.785 1.790 -10.803 -0.513 -1.148 C24 7CW 32 7CW C25 C25 C 0 1 N N R -10.580 -28.707 0.280 -11.565 0.813 -1.201 C25 7CW 33 7CW O5 O5 O 0 1 N N N -9.429 -27.954 -0.147 -11.879 1.128 -2.559 O5 7CW 34 7CW C26 C26 C 0 1 N N N -11.849 -28.062 -0.220 -10.696 1.924 -0.608 C26 7CW 35 7CW C27 C27 C 0 1 N N N -13.069 -28.857 0.239 -10.357 1.586 0.846 C27 7CW 36 7CW C28 C28 C 0 1 N N S -13.210 -29.020 1.773 -9.595 0.261 0.897 C28 7CW 37 7CW C29 C29 C 0 1 N N N -14.321 -30.074 2.015 -9.253 -0.076 2.350 C29 7CW 38 7CW C30 C30 C 0 1 N N S -13.543 -27.666 2.488 -8.306 0.382 0.081 C30 7CW 39 7CW C31 C31 C 0 1 N N N -14.834 -26.989 1.999 -7.465 1.541 0.605 C31 7CW 40 7CW C32 C32 C 0 1 N N N -15.158 -25.671 2.714 -6.117 1.632 -0.131 C32 7CW 41 7CW C33 C33 C 0 1 N N R -15.237 -25.832 4.237 -5.406 0.307 0.032 C33 7CW 42 7CW C34 C34 C 0 1 N N N -16.447 -26.702 4.629 -5.291 -0.038 1.518 C34 7CW 43 7CW H1 H1 H 0 1 N N N -18.134 -22.779 4.163 -2.260 2.224 1.462 H1 7CW 44 7CW H2 H2 H 0 1 N N N -16.637 -22.964 3.188 -2.980 2.611 -0.119 H2 7CW 45 7CW H3 H3 H 0 1 N N N -17.625 -24.406 3.598 -4.024 2.131 1.240 H3 7CW 46 7CW H4 H4 H 0 1 N N N -17.115 -24.094 5.986 -3.004 -0.129 1.224 H4 7CW 47 7CW H5 H5 H 0 1 N N N -15.298 -22.428 6.602 -1.513 -0.733 -0.705 H5 7CW 48 7CW H6 H6 H 0 1 N N N -15.551 -21.689 4.984 -1.456 0.988 -1.156 H6 7CW 49 7CW H7 H7 H 0 1 N N N -18.109 -21.731 5.933 -0.510 1.539 1.069 H7 7CW 50 7CW H8 H8 H 0 1 N N N -17.183 -21.527 7.459 -0.567 -0.182 1.520 H8 7CW 51 7CW H9 H9 H 0 1 N N N -15.094 -20.027 6.769 1.976 0.697 1.678 H9 7CW 52 7CW H10 H10 H 0 1 N N N -15.810 -17.395 6.870 3.376 -0.781 -0.279 H10 7CW 53 7CW H11 H11 H 0 1 N N N -15.757 -17.736 5.107 3.432 0.939 -0.730 H11 7CW 54 7CW H12 H12 H 0 1 N N N -13.458 -18.558 6.889 4.378 1.491 1.495 H12 7CW 55 7CW H13 H13 H 0 1 N N N -13.615 -16.854 6.345 4.322 -0.230 1.946 H13 7CW 56 7CW H14 H14 H 0 1 N N N -13.849 -18.598 4.105 5.778 0.013 -0.462 H14 7CW 57 7CW H15 H15 H 0 1 N N N -9.551 -18.272 3.246 9.271 1.413 1.804 H15 7CW 58 7CW H16 H16 H 0 1 N N N -10.457 -16.738 3.015 9.214 -0.308 2.254 H16 7CW 59 7CW H17 H17 H 0 1 N N N -11.308 -19.901 1.255 10.670 2.172 -0.028 H17 7CW 60 7CW H18 H18 H 0 1 N N N -10.053 -18.404 -2.548 13.627 -0.520 -1.518 H18 7CW 61 7CW H19 H19 H 0 1 N N N -9.337 -16.120 0.992 10.539 -1.950 1.057 H19 7CW 62 7CW H20 H20 H 0 1 N N N -14.417 -23.890 4.653 -3.986 0.794 -1.522 H20 7CW 63 7CW H21 H21 H 0 1 N N N -14.014 -24.266 6.902 -3.784 -1.419 -2.121 H21 7CW 64 7CW H22 H22 H 0 1 N N N -15.527 -25.205 7.141 -3.145 -1.822 -0.503 H22 7CW 65 7CW H23 H23 H 0 1 N N N -14.436 -27.184 6.647 -5.618 -2.708 -1.420 H23 7CW 66 7CW H24 H24 H 0 1 N N N -12.893 -26.266 6.602 -5.265 -2.438 0.316 H24 7CW 67 7CW H25 H25 H 0 1 N N N -13.121 -25.731 4.333 -6.510 -0.479 -1.685 H25 7CW 68 7CW H26 H26 H 0 1 N N N -14.298 -28.513 4.318 -7.288 -1.193 1.179 H26 7CW 69 7CW H27 H27 H 0 1 N N N -11.398 -27.585 4.265 -8.647 -1.815 -1.484 H27 7CW 70 7CW H28 H28 H 0 1 N N N -12.385 -27.711 6.394 -8.193 -4.046 -0.762 H28 7CW 71 7CW H29 H29 H 0 1 N N N -12.541 -30.407 4.174 -10.324 -2.968 -0.067 H29 7CW 72 7CW H30 H30 H 0 1 N N N -10.807 -29.939 4.167 -9.467 -2.419 1.393 H30 7CW 73 7CW H31 H31 H 0 1 N N N -11.752 -30.583 1.943 -11.386 -0.937 0.882 H31 7CW 74 7CW H32 H32 H 0 1 N N N -9.711 -29.294 2.140 -9.882 -0.427 -1.724 H32 7CW 75 7CW H33 H33 H 0 1 N N N -10.647 -27.762 2.194 -11.423 -1.305 -1.570 H33 7CW 76 7CW H34 H34 H 0 1 N N N -10.522 -29.729 -0.123 -12.486 0.726 -0.625 H34 7CW 77 7CW H35 H35 H 0 1 N N N -8.639 -28.372 0.175 -12.363 1.957 -2.668 H35 7CW 78 7CW H36 H36 H 0 1 N N N -11.830 -28.030 -1.319 -9.775 2.011 -1.184 H36 7CW 79 7CW H37 H37 H 0 1 N N N -11.915 -27.038 0.175 -11.238 2.868 -0.645 H37 7CW 80 7CW H38 H38 H 0 1 N N N -13.969 -28.345 -0.133 -9.739 2.378 1.268 H38 7CW 81 7CW H39 H39 H 0 1 N N N -13.008 -29.861 -0.206 -11.278 1.498 1.422 H39 7CW 82 7CW H40 H40 H 0 1 N N N -14.457 -30.223 3.096 -10.172 -0.163 2.929 H40 7CW 83 7CW H41 H41 H 0 1 N N N -15.264 -29.721 1.573 -8.710 -1.020 2.386 H41 7CW 84 7CW H42 H42 H 0 1 N N N -14.031 -31.026 1.547 -8.633 0.716 2.770 H42 7CW 85 7CW H43 H43 H 0 1 N N N -12.723 -26.981 2.228 -8.565 0.589 -0.957 H43 7CW 86 7CW H44 H44 H 0 1 N N N -14.730 -26.782 0.924 -8.013 2.473 0.461 H44 7CW 87 7CW H45 H45 H 0 1 N N N -15.671 -27.684 2.160 -7.282 1.397 1.669 H45 7CW 88 7CW H46 H46 H 0 1 N N N -14.372 -24.939 2.477 -6.285 1.821 -1.191 H46 7CW 89 7CW H47 H47 H 0 1 N N N -16.127 -25.300 2.348 -5.514 2.432 0.299 H47 7CW 90 7CW H48 H48 H 0 1 N N N -16.486 -26.805 5.723 -6.284 -0.052 1.966 H48 7CW 91 7CW H49 H49 H 0 1 N N N -17.372 -26.225 4.273 -4.829 -1.020 1.628 H49 7CW 92 7CW H50 H50 H 0 1 N N N -16.347 -27.697 4.170 -4.676 0.710 2.019 H50 7CW 93 # 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 7CW CL2 C14 SING N N 1 7CW C13 C14 DOUB Y N 2 7CW C13 C12 SING Y N 3 7CW CL1 C12 SING N N 4 7CW C14 C15 SING Y N 5 7CW C12 C11 DOUB Y N 6 7CW C26 C27 SING N N 7 7CW C26 C25 SING N N 8 7CW O5 C25 SING N N 9 7CW C27 C28 SING N N 10 7CW C25 C24 SING N N 11 7CW C15 C10 DOUB Y N 12 7CW C11 C10 SING Y N 13 7CW C10 C9 SING N N 14 7CW C28 C29 SING N N 15 7CW C28 C23 SING N N 16 7CW C28 C30 SING N N 17 7CW C24 C23 SING N N 18 7CW C31 C30 SING N N 19 7CW C31 C32 SING N N 20 7CW C23 C22 SING N N 21 7CW C30 C20 SING N N 22 7CW C32 C33 SING N N 23 7CW C9 O3 SING N N 24 7CW O3 C8 SING N N 25 7CW C22 C21 SING N N 26 7CW C1 C2 SING N N 27 7CW C20 C21 SING N N 28 7CW C20 C19 SING N N 29 7CW C33 C34 SING N N 30 7CW C33 C19 SING N N 31 7CW C33 C16 SING N N 32 7CW C21 O4 SING N N 33 7CW C8 N2 SING N N 34 7CW C8 O2 DOUB N N 35 7CW C19 C18 SING N N 36 7CW N2 C7 SING N N 37 7CW C16 C2 SING N N 38 7CW C16 C17 SING N N 39 7CW C2 C3 SING N N 40 7CW O1 C5 DOUB N N 41 7CW C3 C4 SING N N 42 7CW C5 N1 SING N N 43 7CW C5 C4 SING N N 44 7CW C6 C7 SING N N 45 7CW C6 N1 SING N N 46 7CW C18 C17 SING N N 47 7CW C1 H1 SING N N 48 7CW C1 H2 SING N N 49 7CW C1 H3 SING N N 50 7CW C2 H4 SING N N 51 7CW C3 H5 SING N N 52 7CW C3 H6 SING N N 53 7CW C4 H7 SING N N 54 7CW C4 H8 SING N N 55 7CW N1 H9 SING N N 56 7CW C6 H10 SING N N 57 7CW C6 H11 SING N N 58 7CW C7 H12 SING N N 59 7CW C7 H13 SING N N 60 7CW N2 H14 SING N N 61 7CW C9 H15 SING N N 62 7CW C9 H16 SING N N 63 7CW C11 H17 SING N N 64 7CW C13 H18 SING N N 65 7CW C15 H19 SING N N 66 7CW C16 H20 SING N N 67 7CW C17 H21 SING N N 68 7CW C17 H22 SING N N 69 7CW C18 H23 SING N N 70 7CW C18 H24 SING N N 71 7CW C19 H25 SING N N 72 7CW C20 H26 SING N N 73 7CW C21 H27 SING N N 74 7CW O4 H28 SING N N 75 7CW C22 H29 SING N N 76 7CW C22 H30 SING N N 77 7CW C23 H31 SING N N 78 7CW C24 H32 SING N N 79 7CW C24 H33 SING N N 80 7CW C25 H34 SING N N 81 7CW O5 H35 SING N N 82 7CW C26 H36 SING N N 83 7CW C26 H37 SING N N 84 7CW C27 H38 SING N N 85 7CW C27 H39 SING N N 86 7CW C29 H40 SING N N 87 7CW C29 H41 SING N N 88 7CW C29 H42 SING N N 89 7CW C30 H43 SING N N 90 7CW C31 H44 SING N N 91 7CW C31 H45 SING N N 92 7CW C32 H46 SING N N 93 7CW C32 H47 SING N N 94 7CW C34 H48 SING N N 95 7CW C34 H49 SING N N 96 7CW C34 H50 SING N N 97 # 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 7CW InChI InChI 1.03 ;InChI=1S/C34H50Cl2N2O5/c1-20(4-7-30(41)37-12-13-38-32(42)43-19-21-14-23(35)18-24(36)15-21)26-5-6-27-31-28(9-11-34(26,27)3)33(2)10-8-25(39)16-22(33)17-29(31)40/h14-15,18,20,22,25-29,31,39-40H,4-13,16-17,19H2,1-3H3,(H,37,41)(H,38,42)/t20-,22+,25-,26-,27+,28+,29+,31+,33+,34-/m1/s1 ; 7CW InChIKey InChI 1.03 RGSSNYYHNQIMAB-ZSCMZCBDSA-N 7CW SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCC(=O)NCCNC(=O)OCc1cc(Cl)cc(Cl)c1)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C" 7CW SMILES CACTVS 3.385 "C[CH](CCC(=O)NCCNC(=O)OCc1cc(Cl)cc(Cl)c1)[CH]2CC[CH]3[CH]4[CH](O)C[CH]5C[CH](O)CC[C]5(C)[CH]4CC[C]23C" 7CW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CCC(=O)NCCNC(=O)OCc1cc(cc(c1)Cl)Cl)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C" 7CW SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCC(=O)NCCNC(=O)OCc1cc(cc(c1)Cl)Cl)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)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 7CW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;[3,5-bis(chloranyl)phenyl]methyl ~{N}-[2-[[(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]ethyl]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 7CW "Create component" 2016-10-06 RCSB 7CW "Initial release" 2017-08-16 RCSB #