data_NMB
# 
_chem_comp.id                                    NMB 
_chem_comp.name                                  2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-[1,2,7]THIADIAZEPANE-4,5-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H34 N2 O6 S" 
_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                        574.687 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NMB 
_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        1AJV 
_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 
NMB N01  N01  N 0 1 N N N 11.288 23.491 5.863  -0.408 0.833  -1.278 N01  NMB 1  
NMB S02  S02  S 0 1 N N N 11.752 21.994 6.409  0.004  1.832  -0.005 S02  NMB 2  
NMB N03  N03  N 0 1 N N N 13.339 22.051 6.143  0.424  0.843  1.273  N03  NMB 3  
NMB C04  C04  C 0 1 N N R 13.718 21.882 4.715  -0.330 -0.364 1.512  C04  NMB 4  
NMB C05  C05  C 0 1 N N S 13.866 23.222 4.019  0.232  -1.537 0.710  C05  NMB 5  
NMB C06  C06  C 0 1 N N S 12.964 24.314 4.550  -0.201 -1.542 -0.701 C06  NMB 6  
NMB C07  C07  C 0 1 N N R 11.470 24.031 4.534  0.354  -0.373 -1.512 C07  NMB 7  
NMB C08  C08  C 0 1 N N N 10.097 23.950 6.436  -1.535 1.175  -2.149 C08  NMB 8  
NMB C09  C09  C 0 1 Y N N 9.759  25.135 7.273  -2.779 0.482  -1.657 C09  NMB 9  
NMB C10  C10  C 0 1 Y N N 8.526  25.784 7.141  -3.490 1.010  -0.596 C10  NMB 10 
NMB C11  C11  C 0 1 Y N N 8.230  26.897 7.929  -4.632 0.374  -0.145 C11  NMB 11 
NMB C12  C12  C 0 1 Y N N 9.185  27.378 8.869  -5.062 -0.788 -0.755 C12  NMB 12 
NMB C13  C13  C 0 1 Y N N 10.431 26.739 9.009  -4.352 -1.316 -1.817 C13  NMB 13 
NMB C14  C14  C 0 1 Y N N 10.716 25.613 8.206  -3.212 -0.678 -2.271 C14  NMB 14 
NMB O15  O15  O 0 1 N N N 11.195 20.919 5.621  1.203  2.486  -0.399 O15  NMB 15 
NMB O16  O16  O 0 1 N N N 14.762 20.021 3.521  -0.903 0.329  3.755  O16  NMB 16 
NMB C17  C17  C 0 1 Y N N 15.758 19.150 3.211  -0.796 -0.016 5.065  C17  NMB 17 
NMB C18  C18  C 0 1 Y N N 16.685 18.752 4.198  -1.387 0.772  6.041  C18  NMB 18 
NMB C19  C19  C 0 1 Y N N 17.711 17.848 3.882  -1.277 0.419  7.372  C19  NMB 19 
NMB C20  C20  C 0 1 Y N N 17.804 17.334 2.569  -0.579 -0.718 7.732  C20  NMB 20 
NMB C21  C21  C 0 1 Y N N 16.880 17.726 1.585  0.010  -1.506 6.760  C21  NMB 21 
NMB C22  C22  C 0 1 Y N N 15.866 18.632 1.912  -0.101 -1.160 5.427  C22  NMB 22 
NMB C23  C23  C 0 1 N N N 14.199 22.696 7.160  1.548  1.198  2.143  C23  NMB 23 
NMB C24  C24  C 0 1 Y N N 15.185 21.856 7.925  2.796  0.505  1.660  C24  NMB 24 
NMB C25  C25  C 0 1 Y N N 14.748 20.969 8.940  3.510  1.028  0.598  C25  NMB 25 
NMB C26  C26  C 0 1 Y N N 15.687 20.170 9.651  4.654  0.392  0.155  C26  NMB 26 
NMB C27  C27  C 0 1 Y N N 17.061 20.260 9.346  5.086  -0.765 0.774  C27  NMB 27 
NMB C28  C28  C 0 1 Y N N 17.495 21.147 8.336  4.373  -1.287 1.837  C28  NMB 28 
NMB C29  C29  C 0 1 Y N N 16.558 21.938 7.631  3.230  -0.649 2.283  C29  NMB 29 
NMB O30  O30  O 0 1 N N N 15.185 23.696 4.171  1.659  -1.476 0.750  O30  NMB 30 
NMB O31  O31  O 0 1 N N N 13.282 25.492 3.848  -1.628 -1.487 -0.742 O31  NMB 31 
NMB C32  C32  C 0 1 N N N 10.812 23.139 3.466  0.294  -0.721 -3.001 C32  NMB 32 
NMB O33  O33  O 0 1 N N N 9.388  23.235 3.713  0.812  0.367  -3.766 O33  NMB 33 
NMB C34  C34  C 0 1 Y N N 8.638  24.096 2.999  0.734  0.002  -5.073 C34  NMB 34 
NMB C35  C35  C 0 1 Y N N 9.186  25.297 2.506  1.170  0.869  -6.064 C35  NMB 35 
NMB C36  C36  C 0 1 Y N N 8.412  26.203 1.767  1.090  0.494  -7.392 C36  NMB 36 
NMB C37  C37  C 0 1 Y N N 7.065  25.914 1.516  0.575  -0.742 -7.732 C37  NMB 37 
NMB C38  C38  C 0 1 Y N N 6.507  24.722 2.007  0.140  -1.608 -6.746 C38  NMB 38 
NMB C39  C39  C 0 1 Y N N 7.299  23.816 2.745  0.224  -1.241 -5.417 C39  NMB 39 
NMB O40  O40  O 0 1 N N N 11.563 21.966 7.821  -1.197 2.482  0.383  O40  NMB 40 
NMB C41  C41  C 0 1 N N N 14.980 21.017 4.548  -0.270 -0.707 3.001  C41  NMB 41 
NMB H04  H04  H 0 1 N N N 12.882 21.334 4.219  -1.368 -0.200 1.224  H04  NMB 42 
NMB H05  H05  H 0 1 N N N 13.586 23.019 2.958  -0.090 -2.467 1.178  H05  NMB 43 
NMB H06  H06  H 0 1 N N N 13.167 24.404 5.642  0.125  -2.474 -1.163 H06  NMB 44 
NMB H07  H07  H 0 1 N N N 10.944 24.970 4.245  1.392  -0.201 -1.227 H07  NMB 45 
NMB H081 1H08 H 0 0 N N N 9.391  24.016 5.575  -1.690 2.254  -2.136 H081 NMB 46 
NMB H082 2H08 H 0 0 N N N 9.733  23.083 7.035  -1.317 0.852  -3.168 H082 NMB 47 
NMB H10  H10  H 0 1 N N N 7.783  25.416 6.412  -3.154 1.919  -0.120 H10  NMB 48 
NMB H11  H11  H 0 1 N N N 7.251  27.391 7.810  -5.187 0.786  0.684  H11  NMB 49 
NMB H12  H12  H 0 1 N N N 8.956  28.256 9.496  -5.954 -1.285 -0.402 H12  NMB 50 
NMB H13  H13  H 0 1 N N N 11.171 27.114 9.735  -4.688 -2.225 -2.293 H13  NMB 51 
NMB H14  H14  H 0 1 N N N 11.689 25.105 8.307  -2.657 -1.090 -3.100 H14  NMB 52 
NMB H18  H18  H 0 1 N N N 16.607 19.150 5.223  -1.932 1.661  5.761  H18  NMB 53 
NMB H19  H19  H 0 1 N N N 18.435 17.545 4.656  -1.736 1.033  8.133  H19  NMB 54 
NMB H20  H20  H 0 1 N N N 18.604 16.620 2.310  -0.494 -0.992 8.773  H20  NMB 55 
NMB H21  H21  H 0 1 N N N 16.950 17.324 0.560  0.556  -2.394 7.043  H21  NMB 56 
NMB H22  H22  H 0 1 N N N 15.144 18.941 1.137  0.359  -1.776 4.669  H22  NMB 57 
NMB H231 1H23 H 0 0 N N N 14.744 23.542 6.682  1.699  2.277  2.119  H231 NMB 58 
NMB H232 2H23 H 0 0 N N N 13.549 23.237 7.887  1.330  0.884  3.164  H232 NMB 59 
NMB H25  H25  H 0 1 N N N 13.673 20.900 9.177  3.173  1.933  0.114  H25  NMB 60 
NMB H26  H26  H 0 1 N N N 15.348 19.478 10.441 5.212  0.800  -0.674 H26  NMB 61 
NMB H27  H27  H 0 1 N N N 17.791 19.640 9.893  5.980  -1.262 0.428  H27  NMB 62 
NMB H28  H28  H 0 1 N N N 18.569 21.222 8.097  4.709  -2.192 2.321  H28  NMB 63 
NMB H29  H29  H 0 1 N N N 16.902 22.627 6.842  2.673  -1.057 3.113  H29  NMB 64 
NMB HO3  HO3  H 0 1 N N N 15.277 24.535 3.735  1.985  -2.244 0.262  HO3  NMB 65 
NMB HO1  HO1  H 0 1 N N N 12.715 26.177 4.181  -1.951 -2.270 -0.274 HO1  NMB 66 
NMB H321 1H32 H 0 0 N N N 11.105 23.396 2.421  0.891  -1.614 -3.189 H321 NMB 67 
NMB H322 2H32 H 0 0 N N N 11.196 22.092 3.454  -0.739 -0.909 -3.289 H322 NMB 68 
NMB H35  H35  H 0 1 N N N 10.245 25.533 2.703  1.572  1.835  -5.799 H35  NMB 69 
NMB H36  H36  H 0 1 N N N 8.859  27.136 1.385  1.429  1.169  -8.164 H36  NMB 70 
NMB H37  H37  H 0 1 N N N 6.447  26.620 0.935  0.513  -1.033 -8.771 H37  NMB 71 
NMB H38  H38  H 0 1 N N N 5.444  24.497 1.812  -0.261 -2.573 -7.015 H38  NMB 72 
NMB H39  H39  H 0 1 N N N 6.865  22.876 3.128  -0.115 -1.917 -4.647 H39  NMB 73 
NMB H411 1H41 H 0 0 N N N 15.886 21.633 4.347  -0.786 -1.651 3.178  H411 NMB 74 
NMB H412 2H41 H 0 0 N N N 15.305 20.560 5.511  0.770  -0.798 3.312  H412 NMB 75 
# 
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 
NMB N01 S02  SING N N 1  
NMB N01 C07  SING N N 2  
NMB N01 C08  SING N N 3  
NMB S02 N03  SING N N 4  
NMB S02 O15  DOUB N N 5  
NMB S02 O40  DOUB N N 6  
NMB N03 C04  SING N N 7  
NMB N03 C23  SING N N 8  
NMB C04 C05  SING N N 9  
NMB C04 C41  SING N N 10 
NMB C04 H04  SING N N 11 
NMB C05 C06  SING N N 12 
NMB C05 O30  SING N N 13 
NMB C05 H05  SING N N 14 
NMB C06 C07  SING N N 15 
NMB C06 O31  SING N N 16 
NMB C06 H06  SING N N 17 
NMB C07 C32  SING N N 18 
NMB C07 H07  SING N N 19 
NMB C08 C09  SING N N 20 
NMB C08 H081 SING N N 21 
NMB C08 H082 SING N N 22 
NMB C09 C10  DOUB Y N 23 
NMB C09 C14  SING Y N 24 
NMB C10 C11  SING Y N 25 
NMB C10 H10  SING N N 26 
NMB C11 C12  DOUB Y N 27 
NMB C11 H11  SING N N 28 
NMB C12 C13  SING Y N 29 
NMB C12 H12  SING N N 30 
NMB C13 C14  DOUB Y N 31 
NMB C13 H13  SING N N 32 
NMB C14 H14  SING N N 33 
NMB O16 C17  SING N N 34 
NMB O16 C41  SING N N 35 
NMB C17 C18  DOUB Y N 36 
NMB C17 C22  SING Y N 37 
NMB C18 C19  SING Y N 38 
NMB C18 H18  SING N N 39 
NMB C19 C20  DOUB Y N 40 
NMB C19 H19  SING N N 41 
NMB C20 C21  SING Y N 42 
NMB C20 H20  SING N N 43 
NMB C21 C22  DOUB Y N 44 
NMB C21 H21  SING N N 45 
NMB C22 H22  SING N N 46 
NMB C23 C24  SING N N 47 
NMB C23 H231 SING N N 48 
NMB C23 H232 SING N N 49 
NMB C24 C25  DOUB Y N 50 
NMB C24 C29  SING Y N 51 
NMB C25 C26  SING Y N 52 
NMB C25 H25  SING N N 53 
NMB C26 C27  DOUB Y N 54 
NMB C26 H26  SING N N 55 
NMB C27 C28  SING Y N 56 
NMB C27 H27  SING N N 57 
NMB C28 C29  DOUB Y N 58 
NMB C28 H28  SING N N 59 
NMB C29 H29  SING N N 60 
NMB O30 HO3  SING N N 61 
NMB O31 HO1  SING N N 62 
NMB C32 O33  SING N N 63 
NMB C32 H321 SING N N 64 
NMB C32 H322 SING N N 65 
NMB O33 C34  SING N N 66 
NMB C34 C35  DOUB Y N 67 
NMB C34 C39  SING Y N 68 
NMB C35 C36  SING Y N 69 
NMB C35 H35  SING N N 70 
NMB C36 C37  DOUB Y N 71 
NMB C36 H36  SING N N 72 
NMB C37 C38  SING Y N 73 
NMB C37 H37  SING N N 74 
NMB C38 C39  DOUB Y N 75 
NMB C38 H38  SING N N 76 
NMB C39 H39  SING N N 77 
NMB C41 H411 SING N N 78 
NMB C41 H412 SING N N 79 
# 
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 
NMB SMILES           ACDLabs              10.04 O=S2(=O)N(C(C(O)C(O)C(N2Cc1ccccc1)COc3ccccc3)COc4ccccc4)Cc5ccccc5                                                                                                                                       
NMB InChI            InChI                1.02b InChI=1/C32H34N2O6S/c35-31-29(23-39-27-17-9-3-10-18-27)33(21-25-13-5-1-6-14-25)41(37,38)34(22-26-15-7-2-8-16-26)30(32(31)36)24-40-28-19-11-4-12-20-28/h1-20,29-32,35-36H,21-24H2/t29-,30-,31+,32+/m1/s1 
NMB InChIKey         InChI                1.02b CAGHBXQSDLNCES-ZRTHHSRSBA                                                                                                                                                                               
NMB SMILES_CANONICAL CACTVS               3.341 O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc3ccccc3)[S](=O)(=O)N(Cc4ccccc4)[C@@H]1COc5ccccc5                                                                                                                 
NMB SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](COc2ccccc2)N(Cc3ccccc3)[S](=O)(=O)N(Cc4ccccc4)[CH]1COc5ccccc5                                                                                                                         
NMB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[N@@]2[C@@H]([C@@H]([C@H]([C@H]([N@](S2(=O)=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5                                                                                                            
NMB SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CN2C(C(C(C(N(S2(=O)=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5                                                                                                                                     
# 
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 
NMB "SYSTEMATIC NAME" ACDLabs              10.04 "(3R,4S,5S,6R)-2,7-dibenzyl-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol 1,1-dioxide"            
NMB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R,7R)-1,1-dioxo-3,6-bis(phenoxymethyl)-2,7-bis(phenylmethyl)-1,2,7-thiadiazepane-4,5-diol 
# 
