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 
# 
