data_216
# 
_chem_comp.id                                    216 
_chem_comp.name                                  [4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H30 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         XK216 
_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                        406.517 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     216 
_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        1HWR 
_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 
216 O1   O1   O 0 1 N N N -8.028  14.281 27.778 3.014  -1.528 1.278  O1   216 1  
216 O4   O4   O 0 1 N N N -10.121 19.342 26.766 -0.288 2.702  0.610  O4   216 2  
216 O5   O5   O 0 1 N N N -11.789 18.383 28.879 1.466  1.807  -1.766 O5   216 3  
216 N2   N2   N 0 1 N N N -8.652  16.065 26.776 1.201  -0.437 1.733  N2   216 4  
216 N7   N7   N 0 1 N N N -9.427  15.568 28.938 1.983  -0.766 -0.487 N7   216 5  
216 C1   C1   C 0 1 N N N -8.700  15.284 27.837 2.062  -0.908 0.846  C1   216 6  
216 C3   C3   C 0 1 N N R -8.828  17.522 26.824 0.096  0.458  1.411  C3   216 7  
216 C4   C4   C 0 1 N N S -10.204 18.017 27.139 0.550  1.558  0.441  C4   216 8  
216 C5   C5   C 0 1 N N S -10.543 17.831 28.573 0.479  1.104  -1.008 C5   216 9  
216 C6   C6   C 0 1 N N R -10.677 16.359 28.920 0.727  -0.389 -1.137 C6   216 10 
216 C21  C21  C 0 1 N N N -8.243  15.476 25.499 1.368  -0.840 3.132  C21  216 11 
216 C22  C22  C 0 1 N N N -9.185  15.862 24.384 2.269  0.143  3.834  C22  216 12 
216 C23  C23  C 0 1 N N N -8.749  16.380 23.231 1.826  0.813  4.869  C23  216 13 
216 C31  C31  C 0 1 N N N -7.684  18.183 27.609 -1.030 -0.344 0.758  C31  216 14 
216 C32  C32  C 0 1 Y N N -6.360  17.980 26.928 -2.268 -0.259 1.613  C32  216 15 
216 C33  C33  C 0 1 Y N N -5.552  16.872 27.270 -3.184 0.755  1.405  C33  216 16 
216 C34  C34  C 0 1 Y N N -4.300  16.671 26.647 -4.320 0.832  2.189  C34  216 17 
216 C35  C35  C 0 1 Y N N -3.848  17.570 25.668 -4.540 -0.104 3.181  C35  216 18 
216 C36  C36  C 0 1 Y N N -4.668  18.686 25.317 -3.625 -1.119 3.388  C36  216 19 
216 C37  C37  C 0 1 Y N N -5.927  18.898 25.945 -2.491 -1.200 2.601  C37  216 20 
216 C61  C61  C 0 1 N N N -11.787 15.554 28.175 0.800  -0.761 -2.619 C61  216 21 
216 C62  C62  C 0 1 Y N N -12.391 14.392 28.953 -0.546 -0.540 -3.259 C62  216 22 
216 C63  C63  C 0 1 Y N N -13.279 14.688 30.016 -0.811 0.645  -3.919 C63  216 23 
216 C64  C64  C 0 1 Y N N -13.912 13.663 30.738 -2.046 0.848  -4.506 C64  216 24 
216 C65  C65  C 0 1 Y N N -13.638 12.326 30.371 -3.015 -0.134 -4.434 C65  216 25 
216 C66  C66  C 0 1 Y N N -12.750 12.018 29.306 -2.750 -1.320 -3.775 C66  216 26 
216 C67  C67  C 0 1 Y N N -12.110 13.051 28.585 -1.514 -1.525 -3.192 C67  216 27 
216 C71  C71  C 0 1 N N N -9.119  15.018 30.272 3.176  -0.994 -1.306 C71  216 28 
216 C72  C72  C 0 1 N N N -9.007  16.063 31.370 4.003  0.265  -1.350 C72  216 29 
216 C73  C73  C 0 1 N N N -9.448  15.876 32.620 5.234  0.256  -0.901 C73  216 30 
216 HO4  HO4  H 0 1 N N N -10.994 19.656 26.966 0.036  3.380  0.001  HO4  216 31 
216 HO5  HO5  H 0 1 N N N -12.005 18.264 29.796 1.260  2.748  -1.688 HO5  216 32 
216 H3   H3   H 0 1 N N N -8.742  17.875 25.770 -0.274 0.916  2.329  H3   216 33 
216 H4   H4   H 0 1 N N N -11.020 17.469 26.613 1.578  1.835  0.676  H4   216 34 
216 H5   H5   H 0 1 N N N -9.718  18.323 29.140 -0.507 1.337  -1.407 H5   216 35 
216 H6   H6   H 0 1 N N N -11.014 16.482 29.975 -0.095 -0.931 -0.671 H6   216 36 
216 H211 1H21 H 0 0 N N N -7.187  15.735 25.249 0.396  -0.858 3.624  H211 216 37 
216 H212 2H21 H 0 0 N N N -8.134  14.369 25.576 1.815  -1.834 3.173  H212 216 38 
216 H22  H22  H 0 1 N N N -10.282 15.756 24.414 3.279  0.296  3.483  H22  216 39 
216 H231 1H23 H 0 0 N N N -7.651  16.485 23.200 2.471  1.518  5.371  H231 216 40 
216 H232 2H23 H 0 0 N N N -9.437  16.662 22.416 0.816  0.660  5.219  H232 216 41 
216 H311 1H31 H 0 0 N N N -7.886  19.263 27.793 -1.242 0.064  -0.229 H311 216 42 
216 H312 2H31 H 0 0 N N N -7.657  17.829 28.666 -0.725 -1.386 0.662  H312 216 43 
216 H33  H33  H 0 1 N N N -5.902  16.155 28.032 -3.012 1.487  0.630  H33  216 44 
216 H34  H34  H 0 1 N N N -3.672  15.808 26.926 -5.035 1.625  2.027  H34  216 45 
216 H35  H35  H 0 1 N N N -2.870  17.403 25.185 -5.427 -0.043 3.794  H35  216 46 
216 H36  H36  H 0 1 N N N -4.322  19.396 24.547 -3.797 -1.852 4.163  H36  216 47 
216 H37  H37  H 0 1 N N N -6.557  19.761 25.673 -1.776 -1.993 2.763  H37  216 48 
216 H611 1H61 H 0 0 N N N -12.593 16.243 27.832 1.544  -0.138 -3.114 H611 216 49 
216 H612 2H61 H 0 0 N N N -11.402 15.195 27.191 1.080  -1.810 -2.717 H612 216 50 
216 H63  H63  H 0 1 N N N -13.481 15.737 30.287 -0.053 1.413  -3.975 H63  216 51 
216 H64  H64  H 0 1 N N N -14.601 13.900 31.565 -2.253 1.775  -5.020 H64  216 52 
216 H65  H65  H 0 1 N N N -14.126 11.507 30.926 -3.980 0.025  -4.892 H65  216 53 
216 H66  H66  H 0 1 N N N -12.555 10.966 29.036 -3.508 -2.087 -3.718 H66  216 54 
216 H67  H67  H 0 1 N N N -11.413 12.818 27.761 -1.306 -2.451 -2.677 H67  216 55 
216 H711 1H71 H 0 0 N N N -9.863  14.237 30.552 3.766  -1.801 -0.872 H711 216 56 
216 H712 2H71 H 0 0 N N N -8.195  14.394 30.232 2.876  -1.266 -2.318 H712 216 57 
216 H72  H72  H 0 1 N N N -8.558  17.063 31.246 3.581  1.174  -1.751 H72  216 58 
216 H731 1H73 H 0 0 N N N -9.896  14.876 32.743 5.826  1.159  -0.933 H731 216 59 
216 H732 2H73 H 0 0 N N N -9.366  16.634 33.416 5.656  -0.653 -0.500 H732 216 60 
# 
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 
216 O1  C1   DOUB N N 1  
216 O4  C4   SING N N 2  
216 O4  HO4  SING N N 3  
216 O5  C5   SING N N 4  
216 O5  HO5  SING N N 5  
216 N2  C1   SING N N 6  
216 N2  C3   SING N N 7  
216 N2  C21  SING N N 8  
216 N7  C1   SING N N 9  
216 N7  C6   SING N N 10 
216 N7  C71  SING N N 11 
216 C3  C4   SING N N 12 
216 C3  C31  SING N N 13 
216 C3  H3   SING N N 14 
216 C4  C5   SING N N 15 
216 C4  H4   SING N N 16 
216 C5  C6   SING N N 17 
216 C5  H5   SING N N 18 
216 C6  C61  SING N N 19 
216 C6  H6   SING N N 20 
216 C21 C22  SING N N 21 
216 C21 H211 SING N N 22 
216 C21 H212 SING N N 23 
216 C22 C23  DOUB N N 24 
216 C22 H22  SING N N 25 
216 C23 H231 SING N N 26 
216 C23 H232 SING N N 27 
216 C31 C32  SING N N 28 
216 C31 H311 SING N N 29 
216 C31 H312 SING N N 30 
216 C32 C33  DOUB Y N 31 
216 C32 C37  SING Y N 32 
216 C33 C34  SING Y N 33 
216 C33 H33  SING N N 34 
216 C34 C35  DOUB Y N 35 
216 C34 H34  SING N N 36 
216 C35 C36  SING Y N 37 
216 C35 H35  SING N N 38 
216 C36 C37  DOUB Y N 39 
216 C36 H36  SING N N 40 
216 C37 H37  SING N N 41 
216 C61 C62  SING N N 42 
216 C61 H611 SING N N 43 
216 C61 H612 SING N N 44 
216 C62 C63  DOUB Y N 45 
216 C62 C67  SING Y N 46 
216 C63 C64  SING Y N 47 
216 C63 H63  SING N N 48 
216 C64 C65  DOUB Y N 49 
216 C64 H64  SING N N 50 
216 C65 C66  SING Y N 51 
216 C65 H65  SING N N 52 
216 C66 C67  DOUB Y N 53 
216 C66 H66  SING N N 54 
216 C67 H67  SING N N 55 
216 C71 C72  SING N N 56 
216 C71 H711 SING N N 57 
216 C71 H712 SING N N 58 
216 C72 C73  DOUB N N 59 
216 C72 H72  SING N N 60 
216 C73 H731 SING N N 61 
216 C73 H732 SING N N 62 
# 
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 
216 SMILES           ACDLabs              10.04 O=C1N(C(C(O)C(O)C(N1C/C=C)Cc2ccccc2)Cc3ccccc3)C\C=C                                                                                                                 
216 InChI            InChI                1.02b InChI=1/C25H30N2O3/c1-3-15-26-21(17-19-11-7-5-8-12-19)23(28)24(29)22(27(16-4-2)25(26)30)18-20-13-9-6-10-14-20/h3-14,21-24,28-29H,1-2,15-18H2/t21-,22-,23+,24+/m1/s1 
216 InChIKey         InChI                1.02b IWJSQELMWLOYSO-LWSSLDFYBF                                                                                                                                           
216 SMILES_CANONICAL CACTVS               3.341 O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC=C)C(=O)N(CC=C)[C@@H]1Cc3ccccc3                                                                                               
216 SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](Cc2ccccc2)N(CC=C)C(=O)N(CC=C)[CH]1Cc3ccccc3                                                                                                       
216 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=CCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC=C)Cc2ccccc2)O)O)Cc3ccccc3                                                                                                 
216 SMILES           "OpenEye OEToolkits" 1.5.0 C=CCN1C(C(C(C(N(C1=O)CC=C)Cc2ccccc2)O)O)Cc3ccccc3                                                                                                                   
# 
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 
216 "SYSTEMATIC NAME" ACDLabs              10.04 (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-diprop-2-en-1-yl-1,3-diazepan-2-one         
216 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4R,5S,6S,7R)-5,6-dihydroxy-4,7-bis(phenylmethyl)-1,3-di(prop-2-enyl)-1,3-diazepan-2-one 
# 
