data_XK2
# 
_chem_comp.id                                    XK2 
_chem_comp.name                                  [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEXAHYDRO-5,6-DIHYDROXY-1,3-BIS[2-NAPHTHYL-METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H38 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        606.752 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XK2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1HVR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
XK2 C1   C1   C 0 1 N N N -8.611  15.060 27.954 -0.501 -1.702 0.108  C1   XK2 1  
XK2 O1   O1   O 0 1 N N N -7.939  14.039 27.941 -0.589 -2.561 0.963  O1   XK2 2  
XK2 N2   N2   N 0 1 N N N -8.461  15.923 26.905 -1.557 -0.925 -0.072 N2   XK2 3  
XK2 C2   C2   C 0 1 N N N -7.854  15.351 25.696 -2.789 -1.268 0.642  C2   XK2 4  
XK2 C3   C3   C 0 1 N N R -8.627  17.388 27.011 -1.575 0.251  -0.934 C3   XK2 5  
XK2 C4   C4   C 0 1 N N S -10.029 17.910 27.298 -0.299 1.084  -0.747 C4   XK2 6  
XK2 O4   O4   O 0 1 N N N -9.929  19.274 26.998 -0.579 2.444  -1.087 O4   XK2 7  
XK2 C5   C5   C 0 1 N N S -10.461 17.645 28.733 0.842  0.582  -1.616 C5   XK2 8  
XK2 O5   O5   O 0 1 N N N -11.692 18.254 29.020 2.084  0.885  -0.977 O5   XK2 9  
XK2 C6   C6   C 0 1 N N R -10.657 16.152 28.964 0.754  -0.918 -1.840 C6   XK2 10 
XK2 N7   N7   N 0 1 N N N -9.461  15.294 29.004 0.659  -1.629 -0.565 N7   XK2 11 
XK2 C7   C7   C 0 1 N N N -9.271  14.491 30.215 1.852  -2.276 -0.012 C7   XK2 12 
XK2 C20  C20  C 0 1 Y N N -8.381  15.730 24.336 -2.803 -0.575 1.980  C20  XK2 13 
XK2 C21  C21  C 0 1 Y N N -9.769  15.712 24.022 -3.365 0.695  2.090  C21  XK2 14 
XK2 C22  C22  C 0 1 Y N N -10.195 15.919 22.694 -3.394 1.348  3.283  C22  XK2 15 
XK2 C23  C23  C 0 1 Y N N -9.219  16.152 21.693 -2.850 0.734  4.425  C23  XK2 16 
XK2 C24  C24  C 0 1 Y N N -9.608  16.304 20.349 -2.862 1.377  5.674  C24  XK2 17 
XK2 C25  C25  C 0 1 Y N N -8.626  16.508 19.349 -2.325 0.752  6.758  C25  XK2 18 
XK2 C26  C26  C 0 1 Y N N -7.263  16.562 19.662 -1.763 -0.518 6.648  C26  XK2 19 
XK2 C27  C27  C 0 1 Y N N -6.860  16.403 21.006 -1.734 -1.170 5.454  C27  XK2 20 
XK2 C28  C28  C 0 1 Y N N -7.828  16.192 22.022 -2.278 -0.557 4.313  C28  XK2 21 
XK2 C29  C29  C 0 1 Y N N -7.408  15.983 23.346 -2.272 -1.202 3.065  C29  XK2 22 
XK2 C31  C31  C 0 1 N N N -7.476  17.972 27.894 -1.665 -0.195 -2.395 C31  XK2 23 
XK2 C32  C32  C 0 1 Y N N -6.124  17.890 27.193 -2.938 0.333  -3.004 C32  XK2 24 
XK2 C33  C33  C 0 1 Y N N -5.226  16.826 27.494 -2.946 1.569  -3.623 C33  XK2 25 
XK2 C34  C34  C 0 1 Y N N -4.029  16.667 26.750 -4.114 2.055  -4.182 C34  XK2 26 
XK2 C35  C35  C 0 1 Y N N -3.730  17.585 25.723 -5.273 1.304  -4.122 C35  XK2 27 
XK2 C36  C36  C 0 1 Y N N -4.607  18.660 25.432 -5.264 0.067  -3.504 C36  XK2 28 
XK2 C37  C37  C 0 1 Y N N -5.803  18.811 26.163 -4.096 -0.419 -2.949 C37  XK2 29 
XK2 C61  C61  C 0 1 N N N -11.712 15.451 28.079 2.004  -1.390 -2.584 C61  XK2 30 
XK2 C62  C62  C 0 1 Y N N -12.310 14.248 28.779 2.023  -0.790 -3.967 C62  XK2 31 
XK2 C63  C63  C 0 1 Y N N -13.167 14.422 29.898 2.729  0.373  -4.205 C63  XK2 32 
XK2 C64  C64  C 0 1 Y N N -13.700 13.281 30.542 2.746  0.924  -5.473 C64  XK2 33 
XK2 C65  C65  C 0 1 Y N N -13.374 11.982 30.058 2.057  0.310  -6.502 C65  XK2 34 
XK2 C66  C66  C 0 1 Y N N -12.529 11.814 28.944 1.351  -0.853 -6.264 C66  XK2 35 
XK2 C67  C67  C 0 1 Y N N -11.992 12.954 28.304 1.338  -1.406 -4.997 C67  XK2 36 
XK2 C70  C70  C 0 1 Y N N -9.374  15.148 31.571 2.508  -1.353 0.982  C70  XK2 37 
XK2 C71  C71  C 0 1 Y N N -10.228 14.492 32.477 3.552  -0.575 0.587  C71  XK2 38 
XK2 C72  C72  C 0 1 Y N N -10.272 14.926 33.800 4.163  0.290  1.510  C72  XK2 39 
XK2 C73  C73  C 0 1 Y N N -11.156 14.282 34.709 5.240  1.112  1.138  C73  XK2 40 
XK2 C74  C74  C 0 1 Y N N -11.245 14.748 36.044 5.810  1.934  2.062  C74  XK2 41 
XK2 C75  C75  C 0 1 Y N N -10.435 15.837 36.451 5.342  1.974  3.373  C75  XK2 42 
XK2 C76  C76  C 0 1 Y N N -9.540  16.475 35.553 4.301  1.192  3.770  C76  XK2 43 
XK2 C77  C77  C 0 1 Y N N -9.455  16.028 34.212 3.686  0.330  2.845  C77  XK2 44 
XK2 C78  C78  C 0 1 Y N N -8.605  16.691 33.288 2.609  -0.491 3.217  C78  XK2 45 
XK2 C79  C79  C 0 1 Y N N -8.574  16.252 31.962 2.040  -1.313 2.294  C79  XK2 46 
XK2 H21A 1H2  H 0 0 N N N -6.758  15.558 25.719 -3.650 -0.945 0.057  H21A XK2 47 
XK2 H22A 2H2  H 0 0 N N N -7.872  14.239 25.784 -2.835 -2.347 0.790  H22A XK2 48 
XK2 H3   H3   H 0 1 N N N -8.518  17.803 25.982 -2.445 0.861  -0.691 H3   XK2 49 
XK2 H4   H4   H 0 1 N N N -10.817 17.400 26.696 0.003  1.037  0.298  H4   XK2 50 
XK2 HO4  HO4  H 0 1 N N N -10.803 19.599 27.177 0.236  2.942  -0.939 HO4  XK2 51 
XK2 H5   H5   H 0 1 N N N -9.657  18.058 29.385 0.805  1.089  -2.581 H5   XK2 52 
XK2 HO5  HO5  H 0 1 N N N -11.961 18.088 29.915 2.120  1.847  -0.879 HO5  XK2 53 
XK2 H6   H6   H 0 1 N N N -11.043 16.236 30.006 -0.127 -1.140 -2.441 H6   XK2 54 
XK2 H71A 1H7  H 0 0 N N N -9.977  13.629 30.183 1.566  -3.202 0.485  H71A XK2 55 
XK2 H72  2H7  H 0 1 N N N -8.286  13.972 30.145 2.552  -2.498 -0.818 H72  XK2 56 
XK2 H21  H21  H 0 1 N N N -10.518 15.536 24.812 -3.784 1.168  1.214  H21  XK2 57 
XK2 H22  H22  H 0 1 N N N -11.269 15.899 22.443 -3.832 2.332  3.353  H22  XK2 58 
XK2 H24  H24  H 0 1 N N N -10.677 16.263 20.080 -3.293 2.362  5.774  H24  XK2 59 
XK2 H25  H25  H 0 1 N N N -8.931  16.628 18.296 -2.335 1.248  7.717  H25  XK2 60 
XK2 H26  H26  H 0 1 N N N -6.519  16.726 18.863 -1.344 -0.991 7.524  H26  XK2 61 
XK2 H27  H27  H 0 1 N N N -5.788  16.443 21.262 -1.295 -2.155 5.384  H27  XK2 62 
XK2 H29  H29  H 0 1 N N N -6.335  16.016 23.603 -1.844 -2.189 2.966  H29  XK2 63 
XK2 H311 1H31 H 0 0 N N N -7.702  19.014 28.217 -0.809 0.193  -2.947 H311 XK2 64 
XK2 H312 2H31 H 0 0 N N N -7.444  17.481 28.894 -1.665 -1.284 -2.442 H312 XK2 65 
XK2 H33  H33  H 0 1 N N N -5.459  16.120 28.308 -2.041 2.156  -3.669 H33  XK2 66 
XK2 H34  H34  H 0 1 N N N -3.336  15.836 26.968 -4.121 3.021  -4.664 H34  XK2 67 
XK2 H35  H35  H 0 1 N N N -2.800  17.461 25.141 -6.185 1.683  -4.558 H35  XK2 68 
XK2 H36  H36  H 0 1 N N N -4.358  19.380 24.634 -6.170 -0.519 -3.458 H36  XK2 69 
XK2 H37  H37  H 0 1 N N N -6.484  19.646 25.930 -4.089 -1.385 -2.466 H37  XK2 70 
XK2 H611 1H61 H 0 0 N N N -12.501 16.162 27.743 2.893  -1.074 -2.039 H611 XK2 71 
XK2 H612 2H61 H 0 0 N N N -11.292 15.177 27.082 1.992  -2.478 -2.661 H612 XK2 72 
XK2 H63  H63  H 0 1 N N N -13.416 15.432 30.263 3.267  0.853  -3.401 H63  XK2 73 
XK2 H64  H64  H 0 1 N N N -14.364 13.403 31.414 3.297  1.834  -5.659 H64  XK2 74 
XK2 H65  H65  H 0 1 N N N -13.784 11.087 30.556 2.069  0.741  -7.493 H65  XK2 75 
XK2 H66  H66  H 0 1 N N N -12.290 10.801 28.577 0.813  -1.333 -7.068 H66  XK2 76 
XK2 H67  H67  H 0 1 N N N -11.324 12.833 27.433 0.787  -2.316 -4.811 H67  XK2 77 
XK2 H71  H71  H 0 1 N N N -10.856 13.645 32.153 3.907  -0.619 -0.431 H71  XK2 78 
XK2 H73  H73  H 0 1 N N N -11.769 13.426 34.380 5.613  1.093  0.125  H73  XK2 79 
XK2 H74  H74  H 0 1 N N N -11.936 14.268 36.757 6.637  2.565  1.773  H74  XK2 80 
XK2 H75  H75  H 0 1 N N N -10.502 16.196 37.491 5.812  2.635  4.086  H75  XK2 81 
XK2 H76  H76  H 0 1 N N N -8.912  17.315 35.896 3.948  1.233  4.790  H76  XK2 82 
XK2 H78  H78  H 0 1 N N N -7.973  17.540 33.597 2.236  -0.471 4.230  H78  XK2 83 
XK2 H79  H79  H 0 1 N N N -7.927  16.769 31.234 1.212  -1.944 2.583  H79  XK2 84 
# 
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 
XK2 C1  O1   DOUB N N 1  
XK2 C1  N2   SING N N 2  
XK2 C1  N7   SING N N 3  
XK2 N2  C2   SING N N 4  
XK2 N2  C3   SING N N 5  
XK2 C2  C20  SING N N 6  
XK2 C2  H21A SING N N 7  
XK2 C2  H22A SING N N 8  
XK2 C3  C4   SING N N 9  
XK2 C3  C31  SING N N 10 
XK2 C3  H3   SING N N 11 
XK2 C4  O4   SING N N 12 
XK2 C4  C5   SING N N 13 
XK2 C4  H4   SING N N 14 
XK2 O4  HO4  SING N N 15 
XK2 C5  O5   SING N N 16 
XK2 C5  C6   SING N N 17 
XK2 C5  H5   SING N N 18 
XK2 O5  HO5  SING N N 19 
XK2 C6  N7   SING N N 20 
XK2 C6  C61  SING N N 21 
XK2 C6  H6   SING N N 22 
XK2 N7  C7   SING N N 23 
XK2 C7  C70  SING N N 24 
XK2 C7  H71A SING N N 25 
XK2 C7  H72  SING N N 26 
XK2 C20 C21  DOUB Y N 27 
XK2 C20 C29  SING Y N 28 
XK2 C21 C22  SING Y N 29 
XK2 C21 H21  SING N N 30 
XK2 C22 C23  DOUB Y N 31 
XK2 C22 H22  SING N N 32 
XK2 C23 C24  SING Y N 33 
XK2 C23 C28  SING Y N 34 
XK2 C24 C25  DOUB Y N 35 
XK2 C24 H24  SING N N 36 
XK2 C25 C26  SING Y N 37 
XK2 C25 H25  SING N N 38 
XK2 C26 C27  DOUB Y N 39 
XK2 C26 H26  SING N N 40 
XK2 C27 C28  SING Y N 41 
XK2 C27 H27  SING N N 42 
XK2 C28 C29  DOUB Y N 43 
XK2 C29 H29  SING N N 44 
XK2 C31 C32  SING N N 45 
XK2 C31 H311 SING N N 46 
XK2 C31 H312 SING N N 47 
XK2 C32 C33  DOUB Y N 48 
XK2 C32 C37  SING Y N 49 
XK2 C33 C34  SING Y N 50 
XK2 C33 H33  SING N N 51 
XK2 C34 C35  DOUB Y N 52 
XK2 C34 H34  SING N N 53 
XK2 C35 C36  SING Y N 54 
XK2 C35 H35  SING N N 55 
XK2 C36 C37  DOUB Y N 56 
XK2 C36 H36  SING N N 57 
XK2 C37 H37  SING N N 58 
XK2 C61 C62  SING N N 59 
XK2 C61 H611 SING N N 60 
XK2 C61 H612 SING N N 61 
XK2 C62 C63  DOUB Y N 62 
XK2 C62 C67  SING Y N 63 
XK2 C63 C64  SING Y N 64 
XK2 C63 H63  SING N N 65 
XK2 C64 C65  DOUB Y N 66 
XK2 C64 H64  SING N N 67 
XK2 C65 C66  SING Y N 68 
XK2 C65 H65  SING N N 69 
XK2 C66 C67  DOUB Y N 70 
XK2 C66 H66  SING N N 71 
XK2 C67 H67  SING N N 72 
XK2 C70 C71  DOUB Y N 73 
XK2 C70 C79  SING Y N 74 
XK2 C71 C72  SING Y N 75 
XK2 C71 H71  SING N N 76 
XK2 C72 C73  DOUB Y N 77 
XK2 C72 C77  SING Y N 78 
XK2 C73 C74  SING Y N 79 
XK2 C73 H73  SING N N 80 
XK2 C74 C75  DOUB Y N 81 
XK2 C74 H74  SING N N 82 
XK2 C75 C76  SING Y N 83 
XK2 C75 H75  SING N N 84 
XK2 C76 C77  DOUB Y N 85 
XK2 C76 H76  SING N N 86 
XK2 C77 C78  SING Y N 87 
XK2 C78 C79  DOUB Y N 88 
XK2 C78 H78  SING N N 89 
XK2 C79 H79  SING N N 90 
# 
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 
XK2 SMILES           ACDLabs              10.04 O=C1N(C(C(O)C(O)C(N1Cc3cc2ccccc2cc3)Cc4ccccc4)Cc5ccccc5)Cc7cc6ccccc6cc7 
XK2 InChI            InChI                1.02b 
InChI=1/C41H38N2O3/c44-39-37(25-29-11-3-1-4-12-29)42(27-31-19-21-33-15-7-9-17-35(33)23-31)41(46)43(38(40(39)45)26-30-13-5-2-6-14-30)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-40,44-45H,25-28H2/t37-,38-,39+,40+/m1/s1 
XK2 InChIKey         InChI                1.02b VUYPJDFAKYXJEV-WESAGZJEBW 
XK2 SMILES_CANONICAL CACTVS               3.341 O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3ccc4ccccc4c3)C(=O)N(Cc5ccc6ccccc6c5)[C@@H]1Cc7ccccc7 
XK2 SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](Cc2ccccc2)N(Cc3ccc4ccccc4c3)C(=O)N(Cc5ccc6ccccc6c5)[CH]1Cc7ccccc7 
XK2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)Cc7ccccc7)O)O 
XK2 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)Cc7ccccc7)O)O 
# 
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 
XK2 "SYSTEMATIC NAME" ACDLabs              10.04 (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(naphthalen-2-ylmethyl)-1,3-diazepan-2-one          
XK2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis(naphthalen-2-ylmethyl)-4,7-bis(phenylmethyl)-1,3-diazepan-2-one 
# 
