data_ZQU
# 
_chem_comp.id                                    ZQU 
_chem_comp.name                                  Zosuquidar 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H31 F2 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-02-05 
_chem_comp.pdbx_modified_date                    2018-02-16 
_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                        527.604 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZQU 
_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        6FN1 
_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 
ZQU C01 C1  C 0 1 N N S 150.811 147.644 147.780 6.275   -0.308 -1.268 C01 ZQU 1  
ZQU C02 C2  C 0 1 N N R 151.641 147.752 146.526 5.947   -1.588 -0.587 C02 ZQU 2  
ZQU C03 C3  C 0 1 N N N 151.037 146.436 146.927 6.870   -0.657 0.128  C03 ZQU 3  
ZQU C04 C4  C 0 1 Y N N 149.399 148.150 147.894 5.540   0.994  -1.244 C04 ZQU 4  
ZQU C05 C5  C 0 1 Y N N 151.146 148.503 145.317 4.576   -1.985 -0.179 C05 ZQU 5  
ZQU C06 C6  C 0 1 N N N 149.965 150.356 146.710 3.761   0.340  0.454  C06 ZQU 6  
ZQU C07 C7  C 0 1 Y N N 148.997 149.410 147.412 4.395   1.233  -0.529 C07 ZQU 7  
ZQU C08 C8  C 0 1 Y N N 150.395 149.702 145.394 3.631   -1.114 0.294  C08 ZQU 8  
ZQU C09 C9  C 0 1 Y N N 148.438 147.329 148.517 6.087   2.004  -2.037 C09 ZQU 9  
ZQU C10 C10 C 0 1 Y N N 151.463 148.010 144.039 4.277   -3.343 -0.295 C10 ZQU 10 
ZQU C11 C11 C 0 1 N N N 150.611 151.963 148.465 1.930   0.553  2.025  C11 ZQU 11 
ZQU C12 C12 C 0 1 N N N 152.230 151.362 146.832 1.474   0.324  -0.341 C12 ZQU 12 
ZQU C13 C13 C 0 1 Y N N 147.651 149.792 147.559 3.744   2.461  -0.720 C13 ZQU 13 
ZQU C14 C14 C 0 1 Y N N 149.976 150.329 144.204 2.382   -1.636 0.668  C14 ZQU 14 
ZQU C15 C15 C 0 1 N N N 151.713 152.196 149.505 0.547   1.174  2.232  C15 ZQU 15 
ZQU C16 C16 C 0 1 N N N 153.362 151.468 147.853 0.090   0.946  -0.134 C16 ZQU 16 
ZQU C17 C17 C 0 1 Y N N 147.112 147.720 148.664 5.463   3.221  -2.181 C17 ZQU 17 
ZQU C18 C18 C 0 1 Y N N 151.045 148.657 142.880 3.047   -3.842 0.068  C18 ZQU 18 
ZQU C19 C19 C 0 1 Y N N 146.725 148.956 148.181 4.261   3.439  -1.532 C19 ZQU 19 
ZQU C20 C20 C 0 1 Y N N 150.302 149.818 142.960 2.091   -2.973 0.560  C20 ZQU 20 
ZQU C21 C21 C 0 1 N N N 154.070 152.508 149.883 -1.741  1.159  1.437  C21 ZQU 21 
ZQU C22 C22 C 0 1 N N R 155.338 153.110 149.291 -2.747  0.253  0.725  C22 ZQU 22 
ZQU C23 C23 C 0 1 N N N 156.623 152.628 149.956 -4.157  0.822  0.898  C23 ZQU 23 
ZQU C24 C24 C 0 1 Y N N 157.285 152.709 152.255 -6.386  0.417  0.182  C24 ZQU 24 
ZQU C25 C25 C 0 1 Y N N 156.897 152.952 153.575 -7.357  -0.304 -0.543 C25 ZQU 25 
ZQU C26 C26 C 0 1 Y N N 158.614 152.859 151.880 -6.769  1.492  0.935  C26 ZQU 26 
ZQU C27 C27 C 0 1 Y N N 157.837 153.353 154.535 -8.715  0.096  -0.481 C27 ZQU 27 
ZQU C28 C28 C 0 1 Y N N 159.552 153.257 152.822 -8.104  1.881  0.994  C28 ZQU 28 
ZQU C29 C29 C 0 1 Y N N 155.571 152.811 153.983 -7.008  -1.414 -1.330 C29 ZQU 29 
ZQU C30 C30 C 0 1 Y N N 159.159 153.497 154.136 -9.066  1.207  0.306  C30 ZQU 30 
ZQU C31 C31 C 0 1 Y N N 155.205 153.055 155.294 -8.003  -2.064 -2.006 C31 ZQU 31 
ZQU C32 C32 C 0 1 Y N N 156.197 153.442 156.163 -9.318  -1.620 -1.902 C32 ZQU 32 
ZQU F01 F1  F 0 1 N N N 149.989 145.905 146.223 6.369   0.030  1.239  F01 ZQU 33 
ZQU F02 F2  F 0 1 N N N 151.798 145.403 147.411 8.224   -1.003 0.189  F02 ZQU 34 
ZQU N01 N1  N 0 1 N N N 151.040 150.905 147.551 2.402   0.856  0.667  N01 ZQU 35 
ZQU N02 N2  N 0 1 N N N 153.018 152.456 148.878 -0.382  0.643  1.224  N02 ZQU 36 
ZQU N03 N3  N 0 1 Y N N 157.490 153.591 155.810 -9.640  -0.583 -1.167 N03 ZQU 37 
ZQU O01 O1  O 0 1 N N N 155.244 154.528 149.434 -2.690  -1.059 1.288  O01 ZQU 38 
ZQU O02 O2  O 0 1 N N N 156.366 152.317 151.318 -5.082  0.043  0.137  O02 ZQU 39 
ZQU H1  H1  H 0 1 N N N 151.387 147.665 148.717 6.945   -0.404 -2.122 H1  ZQU 40 
ZQU H2  H2  H 0 1 N N N 152.724 147.831 146.701 6.498   -2.454 -0.956 H2  ZQU 41 
ZQU H3  H3  H 0 1 N N N 149.353 151.220 146.411 4.285   0.498  1.397  H3  ZQU 42 
ZQU H4  H4  H 0 1 N N N 148.742 146.363 148.893 7.020   1.825  -2.550 H4  ZQU 43 
ZQU H5  H5  H 0 1 N N N 152.046 147.105 143.955 5.027   -4.018 -0.679 H5  ZQU 44 
ZQU H6  H6  H 0 1 N N N 150.434 152.890 147.900 2.628   0.967  2.753  H6  ZQU 45 
ZQU H7  H7  H 0 1 N N N 149.683 151.660 148.972 1.867   -0.527 2.156  H7  ZQU 46 
ZQU H8  H8  H 0 1 N N N 152.497 150.639 146.047 1.405   -0.758 -0.237 H8  ZQU 47 
ZQU H9  H9  H 0 1 N N N 152.040 152.345 146.376 1.838   0.572  -1.338 H9  ZQU 48 
ZQU H10 H10 H 0 1 N N N 147.329 150.752 147.183 2.808   2.643  -0.212 H10 ZQU 49 
ZQU H11 H11 H 0 1 N N N 149.385 151.231 144.264 1.628   -0.966 1.053  H11 ZQU 50 
ZQU H12 H12 H 0 1 N N N 151.438 153.062 150.125 0.182   0.926  3.229  H12 ZQU 51 
ZQU H13 H13 H 0 1 N N N 151.796 151.302 150.140 0.615   2.257  2.129  H13 ZQU 52 
ZQU H14 H14 H 0 1 N N N 153.517 150.488 148.328 0.154   2.026  -0.264 H14 ZQU 53 
ZQU H15 H15 H 0 1 N N N 154.286 151.778 147.343 -0.607  0.531  -0.862 H15 ZQU 54 
ZQU H16 H16 H 0 1 N N N 146.397 147.070 149.147 5.904   3.994  -2.794 H16 ZQU 55 
ZQU H17 H17 H 0 1 N N N 151.303 148.249 141.914 2.832   -4.897 -0.029 H17 ZQU 56 
ZQU H18 H18 H 0 1 N N N 145.699 149.276 148.286 3.734   4.373  -1.663 H18 ZQU 57 
ZQU H19 H19 H 0 1 N N N 149.979 150.322 142.061 1.120   -3.344 0.855  H19 ZQU 58 
ZQU H20 H20 H 0 1 N N N 153.734 153.127 150.728 -1.813  2.169  1.035  H20 ZQU 59 
ZQU H21 H21 H 0 1 N N N 154.284 151.489 150.238 -1.960  1.176  2.504  H21 ZQU 60 
ZQU H22 H22 H 0 1 N N N 155.381 152.848 148.224 -2.503  0.203  -0.337 H22 ZQU 61 
ZQU H23 H23 H 0 1 N N N 156.989 151.729 149.438 -4.435  0.789  1.951  H23 ZQU 62 
ZQU H24 H24 H 0 1 N N N 157.384 153.420 149.898 -4.178  1.854  0.549  H24 ZQU 63 
ZQU H25 H25 H 0 1 N N N 158.916 152.667 150.861 -6.027  2.045  1.491  H25 ZQU 64 
ZQU H26 H26 H 0 1 N N N 160.586 153.381 152.536 -8.381  2.734  1.596  H26 ZQU 65 
ZQU H27 H27 H 0 1 N N N 154.821 152.508 153.267 -5.982  -1.745 -1.400 H27 ZQU 66 
ZQU H28 H28 H 0 1 N N N 159.899 153.802 154.861 -10.096 1.525  0.364  H28 ZQU 67 
ZQU H29 H29 H 0 1 N N N 154.182 152.946 155.622 -7.768  -2.921 -2.620 H29 ZQU 68 
ZQU H30 H30 H 0 1 N N N 155.925 153.638 157.190 -10.094 -2.143 -2.442 H30 ZQU 69 
ZQU H33 H33 H 0 1 N N N 156.023 154.935 149.073 -2.896  -1.090 2.233  H33 ZQU 70 
# 
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 
ZQU C18 C20 DOUB Y N 1  
ZQU C18 C10 SING Y N 2  
ZQU C20 C14 SING Y N 3  
ZQU C10 C05 DOUB Y N 4  
ZQU C14 C08 DOUB Y N 5  
ZQU C05 C08 SING Y N 6  
ZQU C05 C02 SING N N 7  
ZQU C08 C06 SING N N 8  
ZQU F01 C03 SING N N 9  
ZQU C02 C03 SING N N 10 
ZQU C02 C01 SING N N 11 
ZQU C06 C07 SING N N 12 
ZQU C06 N01 SING N N 13 
ZQU C12 N01 SING N N 14 
ZQU C12 C16 SING N N 15 
ZQU C03 F02 SING N N 16 
ZQU C03 C01 SING N N 17 
ZQU C07 C13 DOUB Y N 18 
ZQU C07 C04 SING Y N 19 
ZQU N01 C11 SING N N 20 
ZQU C13 C19 SING Y N 21 
ZQU C01 C04 SING N N 22 
ZQU C16 N02 SING N N 23 
ZQU C04 C09 DOUB Y N 24 
ZQU C19 C17 DOUB Y N 25 
ZQU C11 C15 SING N N 26 
ZQU C09 C17 SING Y N 27 
ZQU N02 C15 SING N N 28 
ZQU N02 C21 SING N N 29 
ZQU C22 O01 SING N N 30 
ZQU C22 C21 SING N N 31 
ZQU C22 C23 SING N N 32 
ZQU C23 O02 SING N N 33 
ZQU O02 C24 SING N N 34 
ZQU C26 C24 DOUB Y N 35 
ZQU C26 C28 SING Y N 36 
ZQU C24 C25 SING Y N 37 
ZQU C28 C30 DOUB Y N 38 
ZQU C25 C29 DOUB Y N 39 
ZQU C25 C27 SING Y N 40 
ZQU C29 C31 SING Y N 41 
ZQU C30 C27 SING Y N 42 
ZQU C27 N03 DOUB Y N 43 
ZQU C31 C32 DOUB Y N 44 
ZQU N03 C32 SING Y N 45 
ZQU C01 H1  SING N N 46 
ZQU C02 H2  SING N N 47 
ZQU C06 H3  SING N N 48 
ZQU C09 H4  SING N N 49 
ZQU C10 H5  SING N N 50 
ZQU C11 H6  SING N N 51 
ZQU C11 H7  SING N N 52 
ZQU C12 H8  SING N N 53 
ZQU C12 H9  SING N N 54 
ZQU C13 H10 SING N N 55 
ZQU C14 H11 SING N N 56 
ZQU C15 H12 SING N N 57 
ZQU C15 H13 SING N N 58 
ZQU C16 H14 SING N N 59 
ZQU C16 H15 SING N N 60 
ZQU C17 H16 SING N N 61 
ZQU C18 H17 SING N N 62 
ZQU C19 H18 SING N N 63 
ZQU C20 H19 SING N N 64 
ZQU C21 H20 SING N N 65 
ZQU C21 H21 SING N N 66 
ZQU C22 H22 SING N N 67 
ZQU C23 H23 SING N N 68 
ZQU C23 H24 SING N N 69 
ZQU C26 H25 SING N N 70 
ZQU C28 H26 SING N N 71 
ZQU C29 H27 SING N N 72 
ZQU C30 H28 SING N N 73 
ZQU C31 H29 SING N N 74 
ZQU C32 H30 SING N N 75 
ZQU O01 H33 SING N N 76 
# 
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 
ZQU InChI            InChI                1.03  "InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1" 
ZQU InChIKey         InChI                1.03  IHOVFYSQUDPMCN-DBEBIPAYSA-N                                                                                                                                                                                 
ZQU SMILES_CANONICAL CACTVS               3.385 "O[C@@H](COc1cccc2ncccc12)CN3CCN(CC3)C4c5ccccc5[C@@H]6[C@H](c7ccccc47)C6(F)F"                                                                                                                               
ZQU SMILES           CACTVS               3.385 "O[CH](COc1cccc2ncccc12)CN3CCN(CC3)C4c5ccccc5[CH]6[CH](c7ccccc47)C6(F)F"                                                                                                                                    
ZQU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)[C@@H]3[C@@H](C3(F)F)c4ccccc4C2N5CCN(CC5)C[C@H](COc6cccc7c6cccn7)O"                                                                                                                             
ZQU SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(c3ccccc3C4C2C4(F)F)N5CCN(CC5)CC(COc6cccc7c6cccn7)O"                                                                                                                                           
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZQU "Create component" 2018-02-05 RCSB 
ZQU "Initial release"  2018-02-21 RCSB 
# 
