data_NM1 # _chem_comp.id NM1 _chem_comp.name "3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H37 N3 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms AHA047 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-10-30 _chem_comp.pdbx_modified_date 2021-03-01 _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 631.738 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NM1 _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 1G2K _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 NM1 N01 N01 N 0 1 N N N 11.349 23.709 5.942 -0.594 -1.119 -0.841 N01 NM1 1 NM1 S02 S02 S 0 1 N N N 11.806 22.203 6.446 -0.916 -1.929 0.583 S02 NM1 2 NM1 N03 N03 N 0 1 N N N 13.431 22.292 6.215 -0.745 -0.814 1.820 N03 NM1 3 NM1 C04 C04 C 0 1 N N R 13.851 22.223 4.796 0.317 0.164 1.759 C04 NM1 4 NM1 C05 C05 C 0 1 N N S 14.022 23.605 4.144 -0.123 1.410 0.992 C05 NM1 5 NM1 C06 C06 C 0 1 N N S 13.048 24.679 4.615 -0.065 1.248 -0.474 C06 NM1 6 NM1 C07 C07 C 0 1 N N R 11.556 24.303 4.610 -1.073 0.234 -1.014 C07 NM1 7 NM1 C08 C08 C 0 1 N N N 10.170 24.189 6.519 0.161 -1.777 -1.910 C08 NM1 8 NM1 C09 C09 C 0 1 Y N N 9.892 25.457 7.218 1.610 -1.372 -1.823 C09 NM1 9 NM1 C10 C10 C 0 1 Y N N 8.825 26.293 6.815 2.135 -0.490 -2.745 C10 NM1 10 NM1 C11 C11 C 0 1 Y N N 8.600 27.521 7.490 3.478 -0.120 -2.666 C11 NM1 11 NM1 C12 C12 C 0 1 Y N N 9.456 27.914 8.582 4.280 -0.638 -1.647 C12 NM1 12 NM1 C13 C13 C 0 1 Y N N 10.527 27.076 8.987 3.741 -1.514 -0.728 C13 NM1 13 NM1 C14 C14 C 0 1 Y N N 10.745 25.849 8.302 2.409 -1.881 -0.815 C14 NM1 14 NM1 O15 O15 O 0 1 N N N 11.236 21.156 5.599 -2.297 -2.259 0.547 O15 NM1 15 NM1 O16 O16 O 0 1 N N N 14.854 20.350 3.560 1.126 -0.594 3.906 O16 NM1 16 NM1 C17 C17 C 0 1 Y N N 15.864 19.459 3.222 1.463 -0.178 5.155 C17 NM1 17 NM1 C18 C18 C 0 1 Y N N 16.840 19.017 4.190 1.909 -1.095 6.096 C18 NM1 18 NM1 C19 C19 C 0 1 Y N N 17.875 18.098 3.830 2.250 -0.670 7.365 C19 NM1 19 NM1 C20 C20 C 0 1 Y N N 17.943 17.605 2.489 2.147 0.667 7.698 C20 NM1 20 NM1 C21 C21 C 0 1 Y N N 16.985 18.030 1.517 1.703 1.583 6.762 C21 NM1 21 NM1 C22 C22 C 0 1 Y N N 15.954 18.953 1.885 1.366 1.164 5.490 C22 NM1 22 NM1 C23 C23 C 0 1 N N N 14.271 22.898 7.306 -1.669 -0.829 2.957 C23 NM1 23 NM1 C24 C24 C 0 1 Y N N 15.213 22.033 8.110 -2.761 0.184 2.729 C24 NM1 24 NM1 C25 C25 C 0 1 Y N N 14.698 21.122 9.083 -3.769 -0.077 1.821 C25 NM1 25 NM1 C26 C26 C 0 1 Y N N 15.588 20.294 9.842 -4.771 0.852 1.612 C26 NM1 26 NM1 C27 C27 C 0 1 Y N N 17.005 20.379 9.626 -4.764 2.044 2.312 C27 NM1 27 NM1 C28 C28 C 0 1 Y N N 17.531 21.294 8.653 -3.756 2.305 3.222 C28 NM1 28 NM1 C29 C29 C 0 1 Y N N 16.634 22.115 7.901 -2.757 1.374 3.433 C29 NM1 29 NM1 O30 O30 O 0 1 N N N 15.320 24.102 4.395 -1.466 1.722 1.366 O30 NM1 30 NM1 O31 O31 O 0 1 N N N 13.274 25.832 3.814 1.249 0.822 -0.834 O31 NM1 31 NM1 C32 C32 C 0 1 N N N 10.913 23.466 3.470 -1.301 0.500 -2.503 C32 NM1 32 NM1 O33 O33 O 0 1 N N N 9.472 23.505 3.658 -2.270 -0.420 -3.008 O33 NM1 33 NM1 C34 C34 C 0 1 Y N N 8.661 24.401 3.003 -2.431 -0.137 -4.328 C34 NM1 34 NM1 C35 C35 C 0 1 Y N N 9.116 25.712 2.605 -3.321 -0.876 -5.094 C35 NM1 35 NM1 C36 C36 C 0 1 Y N N 8.244 26.618 1.933 -3.482 -0.587 -6.435 C36 NM1 36 NM1 C37 C37 C 0 1 Y N N 6.900 26.230 1.653 -2.756 0.437 -7.014 C37 NM1 37 NM1 C38 C38 C 0 1 Y N N 6.432 24.943 2.037 -1.868 1.175 -6.253 C38 NM1 38 NM1 C39 C39 C 0 1 Y N N 7.313 24.033 2.707 -1.708 0.893 -4.910 C39 NM1 39 NM1 O40 O40 O 0 1 N N N 11.584 22.102 7.888 0.149 -2.855 0.746 O40 NM1 40 NM1 C41 C41 C 0 1 N N N 15.082 21.332 4.600 0.712 0.565 3.182 C41 NM1 41 NM1 C51 C51 C 0 1 N N N 7.487 28.417 7.050 4.049 0.819 -3.655 C51 NM1 42 NM1 O52 O52 O 0 1 N N N 7.660 29.662 7.084 3.349 1.267 -4.541 O52 NM1 43 NM1 N53 N53 N 0 1 N N N 6.290 27.868 6.633 5.346 1.178 -3.572 N53 NM1 44 NM1 C54 C54 C 0 1 N N N 5.236 28.784 6.247 5.911 2.109 -4.552 C54 NM1 45 NM1 H04 H04 H 0 1 N N N 13.007 21.736 4.253 1.180 -0.275 1.259 H04 NM1 46 NM1 H05 H05 H 0 1 N N N 13.821 23.418 3.063 0.520 2.242 1.277 H05 NM1 47 NM1 H06 H06 H 0 1 N N N 13.260 24.849 5.696 -0.258 2.214 -0.940 H06 NM1 48 NM1 H07 H07 H 0 1 N N N 10.998 25.239 4.376 -2.017 0.350 -0.481 H07 NM1 49 NM1 H081 1H08 H 0 0 N N N 9.411 24.139 5.703 -0.241 -1.477 -2.877 H081 NM1 50 NM1 H082 2H08 H 0 0 N N N 9.856 23.393 7.234 0.079 -2.858 -1.800 H082 NM1 51 NM1 H10 H10 H 0 1 N N N 8.172 25.989 5.979 1.510 -0.093 -3.531 H10 NM1 52 NM1 H12 H12 H 0 1 N N N 9.289 28.866 9.113 5.319 -0.353 -1.578 H12 NM1 53 NM1 H13 H13 H 0 1 N N N 11.181 27.374 9.823 4.360 -1.915 0.061 H13 NM1 54 NM1 H14 H14 H 0 1 N N N 11.579 25.198 8.612 1.993 -2.567 -0.093 H14 NM1 55 NM1 H18 H18 H 0 1 N N N 16.793 19.389 5.227 1.989 -2.140 5.837 H18 NM1 56 NM1 H19 H19 H 0 1 N N N 18.614 17.772 4.580 2.597 -1.383 8.098 H19 NM1 57 NM1 H20 H20 H 0 1 N N N 18.737 16.894 2.203 2.415 0.998 8.691 H20 NM1 58 NM1 H21 H21 H 0 1 N N N 17.041 17.646 0.484 1.623 2.628 7.025 H21 NM1 59 NM1 H22 H22 H 0 1 N N N 15.219 19.278 1.128 1.019 1.879 4.759 H22 NM1 60 NM1 H231 1H23 H 0 0 N N N 14.854 23.742 6.871 -2.110 -1.821 3.053 H231 NM1 61 NM1 H232 2H23 H 0 0 N N N 13.595 23.432 8.013 -1.128 -0.581 3.869 H232 NM1 62 NM1 H25 H25 H 0 1 N N N 13.609 21.057 9.248 -3.775 -1.008 1.273 H25 NM1 63 NM1 H26 H26 H 0 1 N N N 15.183 19.592 10.590 -5.558 0.648 0.902 H26 NM1 64 NM1 H27 H27 H 0 1 N N N 17.690 19.740 10.208 -5.546 2.771 2.149 H27 NM1 65 NM1 H28 H28 H 0 1 N N N 18.618 21.365 8.484 -3.751 3.237 3.769 H28 NM1 66 NM1 H29 H29 H 0 1 N N N 17.041 22.816 7.154 -1.970 1.578 4.144 H29 NM1 67 NM1 HO3 HO3 H 0 1 N N N 15.425 24.955 3.992 -1.698 2.546 0.914 HO3 NM1 68 NM1 HO1 HO1 H 0 1 N N N 12.667 26.501 4.107 1.863 1.480 -0.480 HO1 NM1 69 NM1 H321 1H32 H 0 0 N N N 11.228 23.800 2.454 -1.662 1.519 -2.640 H321 NM1 70 NM1 H322 2H32 H 0 0 N N N 11.315 22.427 3.412 -0.363 0.371 -3.043 H322 NM1 71 NM1 H35 H35 H 0 1 N N N 10.151 26.027 2.818 -3.887 -1.677 -4.642 H35 NM1 72 NM1 H36 H36 H 0 1 N N N 8.607 27.614 1.631 -4.174 -1.162 -7.031 H36 NM1 73 NM1 H37 H37 H 0 1 N N N 6.219 26.928 1.137 -2.883 0.662 -8.063 H37 NM1 74 NM1 H38 H38 H 0 1 N N N 5.391 24.652 1.816 -1.302 1.974 -6.708 H38 NM1 75 NM1 H39 H39 H 0 1 N N N 6.948 23.034 2.999 -1.014 1.470 -4.316 H39 NM1 76 NM1 H411 1H41 H 0 0 N N N 15.998 21.935 4.401 1.533 1.281 3.143 H411 NM1 77 NM1 H412 2H41 H 0 0 N N N 15.398 20.852 5.555 -0.143 1.019 3.682 H412 NM1 78 NM1 H53 H53 H 0 1 N N N 6.190 26.853 6.611 5.904 0.820 -2.865 H53 NM1 79 NM1 H541 1H54 H 0 0 N N N 4.269 28.340 5.910 6.964 2.279 -4.326 H541 NM1 80 NM1 H542 2H54 H 0 0 N N N 5.044 29.499 7.080 5.818 1.686 -5.552 H542 NM1 81 NM1 H543 3H54 H 0 0 N N N 5.618 29.477 5.461 5.372 3.056 -4.506 H543 NM1 82 # # 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 NM1 N01 S02 SING N N 1 NM1 N01 C07 SING N N 2 NM1 N01 C08 SING N N 3 NM1 S02 N03 SING N N 4 NM1 S02 O15 DOUB N N 5 NM1 S02 O40 DOUB N N 6 NM1 N03 C04 SING N N 7 NM1 N03 C23 SING N N 8 NM1 C04 C05 SING N N 9 NM1 C04 C41 SING N N 10 NM1 C04 H04 SING N N 11 NM1 C05 C06 SING N N 12 NM1 C05 O30 SING N N 13 NM1 C05 H05 SING N N 14 NM1 C06 C07 SING N N 15 NM1 C06 O31 SING N N 16 NM1 C06 H06 SING N N 17 NM1 C07 C32 SING N N 18 NM1 C07 H07 SING N N 19 NM1 C08 C09 SING N N 20 NM1 C08 H081 SING N N 21 NM1 C08 H082 SING N N 22 NM1 C09 C10 DOUB Y N 23 NM1 C09 C14 SING Y N 24 NM1 C10 C11 SING Y N 25 NM1 C10 H10 SING N N 26 NM1 C11 C12 DOUB Y N 27 NM1 C11 C51 SING N N 28 NM1 C12 C13 SING Y N 29 NM1 C12 H12 SING N N 30 NM1 C13 C14 DOUB Y N 31 NM1 C13 H13 SING N N 32 NM1 C14 H14 SING N N 33 NM1 O16 C17 SING N N 34 NM1 O16 C41 SING N N 35 NM1 C17 C18 DOUB Y N 36 NM1 C17 C22 SING Y N 37 NM1 C18 C19 SING Y N 38 NM1 C18 H18 SING N N 39 NM1 C19 C20 DOUB Y N 40 NM1 C19 H19 SING N N 41 NM1 C20 C21 SING Y N 42 NM1 C20 H20 SING N N 43 NM1 C21 C22 DOUB Y N 44 NM1 C21 H21 SING N N 45 NM1 C22 H22 SING N N 46 NM1 C23 C24 SING N N 47 NM1 C23 H231 SING N N 48 NM1 C23 H232 SING N N 49 NM1 C24 C25 DOUB Y N 50 NM1 C24 C29 SING Y N 51 NM1 C25 C26 SING Y N 52 NM1 C25 H25 SING N N 53 NM1 C26 C27 DOUB Y N 54 NM1 C26 H26 SING N N 55 NM1 C27 C28 SING Y N 56 NM1 C27 H27 SING N N 57 NM1 C28 C29 DOUB Y N 58 NM1 C28 H28 SING N N 59 NM1 C29 H29 SING N N 60 NM1 O30 HO3 SING N N 61 NM1 O31 HO1 SING N N 62 NM1 C32 O33 SING N N 63 NM1 C32 H321 SING N N 64 NM1 C32 H322 SING N N 65 NM1 O33 C34 SING N N 66 NM1 C34 C35 DOUB Y N 67 NM1 C34 C39 SING Y N 68 NM1 C35 C36 SING Y N 69 NM1 C35 H35 SING N N 70 NM1 C36 C37 DOUB Y N 71 NM1 C36 H36 SING N N 72 NM1 C37 C38 SING Y N 73 NM1 C37 H37 SING N N 74 NM1 C38 C39 DOUB Y N 75 NM1 C38 H38 SING N N 76 NM1 C39 H39 SING N N 77 NM1 C41 H411 SING N N 78 NM1 C41 H412 SING N N 79 NM1 C51 O52 DOUB N N 80 NM1 C51 N53 SING N N 81 NM1 N53 C54 SING N N 82 NM1 N53 H53 SING N N 83 NM1 C54 H541 SING N N 84 NM1 C54 H542 SING N N 85 NM1 C54 H543 SING N N 86 # # 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 NM1 SMILES ACDLabs 10.04 "O=S2(=O)N(C(C(O)C(O)C(N2Cc1cc(C(=O)NC)ccc1)COc3ccccc3)COc4ccccc4)Cc5ccccc5" NM1 SMILES_CANONICAL CACTVS 3.341 "CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc4ccccc4)N(Cc5ccccc5)[S]2(=O)=O)c1" NM1 SMILES CACTVS 3.341 "CNC(=O)c1cccc(CN2[CH](COc3ccccc3)[CH](O)[CH](O)[CH](COc4ccccc4)N(Cc5ccccc5)[S]2(=O)=O)c1" NM1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNC(=O)c1cccc(c1)C[N@@]2[C@@H]([C@@H]([C@H]([C@H]([N@](S2(=O)=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5" NM1 SMILES "OpenEye OEToolkits" 1.5.0 "CNC(=O)c1cccc(c1)CN2C(C(C(C(N(S2(=O)=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5" NM1 InChI InChI 1.03 "InChI=1S/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31-,32+,33+/m1/s1" NM1 InChIKey InChI 1.03 CGBDAHCDSVOMCF-FYZVQMPESA-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 NM1 "SYSTEMATIC NAME" ACDLabs 10.04 "3-{[(3R,4S,5S,6R)-7-benzyl-4,5-dihydroxy-1,1-dioxido-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide" NM1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[[(2R,3R,4S,5S,6R,7R)-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-7-(phenylmethyl)-1,2,7-thiadiazepan-2-yl]methyl]-N-methyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NM1 "Create component" 2000-10-30 RCSB NM1 "Modify descriptor" 2011-06-04 RCSB NM1 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NM1 _pdbx_chem_comp_synonyms.name AHA047 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##