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 2011-06-04 _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 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" NMB InChI InChI 1.03 "InChI=1S/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 1.03 CAGHBXQSDLNCES-ZRTHHSRSSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NMB "Create component" 1999-07-08 RCSB NMB "Modify descriptor" 2011-06-04 RCSB #