data_XMB # _chem_comp.id XMB _chem_comp.name "4-[(2R)-3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-1-OXO-2-[[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]AMINO]PROPYL]-THIOMORPHOLINE-1,1-DIOXIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H34 Cl N5 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-07-25 _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 620.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XMB _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 1IQE _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 XMB C1 C1 C 0 1 N N N 7.485 20.552 6.963 0.585 -1.653 -1.183 C1 XMB 1 XMB O2 O2 O 0 1 N N N 6.672 21.235 7.584 1.341 -1.637 -2.131 O2 XMB 2 XMB N3 N3 N 0 1 N N N 7.954 19.377 7.511 -0.140 -2.758 -0.917 N3 XMB 3 XMB C4 C4 C 0 1 N N N 8.769 19.399 8.783 0.074 -3.976 -1.702 C4 XMB 4 XMB C5 C5 C 0 1 N N N 10.272 19.379 8.457 0.567 -5.096 -0.783 C5 XMB 5 XMB S6 S6 S 0 1 N N N 10.673 17.894 7.499 -0.675 -5.404 0.505 S6 XMB 6 XMB O7 O7 O 0 1 N N N 10.279 16.545 8.205 -0.136 -6.307 1.461 O7 XMB 7 XMB O8 O8 O 0 1 N N N 12.207 17.854 7.129 -1.920 -5.697 -0.114 O8 XMB 8 XMB C9 C9 C 0 1 N N N 8.161 18.169 6.640 -1.134 -2.735 0.157 C9 XMB 9 XMB C10 C10 C 0 1 N N N 9.599 18.150 6.090 -0.753 -3.745 1.236 C10 XMB 10 XMB C11 C11 C 0 1 Y N N 8.321 25.607 7.905 -4.161 2.531 0.644 C11 XMB 11 XMB C12 C12 C 0 1 Y N N 8.790 24.424 7.338 -3.403 2.374 -0.476 C12 XMB 12 XMB C13 C13 C 0 1 Y N N 8.400 24.517 10.110 -6.042 1.520 -0.528 C13 XMB 13 XMB C14 C14 C 0 1 Y N N 8.869 23.342 9.515 -5.229 1.375 -1.665 C14 XMB 14 XMB C15 C15 C 0 1 Y N N 9.068 23.288 8.128 -3.936 1.797 -1.627 C15 XMB 15 XMB C16 C16 C 0 1 Y N N 8.119 25.678 9.280 -5.500 2.107 0.643 C16 XMB 16 XMB C17 C17 C 0 1 Y N N 7.653 26.854 9.861 -6.313 2.253 1.781 C17 XMB 17 XMB C18 C18 C 0 1 Y N N 8.195 24.604 11.479 -7.380 1.090 -0.528 C18 XMB 18 XMB C19 C19 C 0 1 Y N N 7.458 26.918 11.230 -7.605 1.830 1.744 C19 XMB 19 XMB C20 C20 C 0 1 Y N N 7.726 25.807 12.030 -8.139 1.252 0.591 C20 XMB 20 XMB CL21 CL21 CL 0 0 N N N 7.465 25.924 13.750 -9.793 0.726 0.586 CL21 XMB 21 XMB S22 S22 S 0 1 N N N 9.041 24.361 5.599 -1.724 2.908 -0.470 S22 XMB 22 XMB O23 O23 O 0 1 N N N 8.015 25.288 4.835 -1.380 3.116 -1.833 O23 XMB 23 XMB N24 N24 N 0 1 N N N 8.869 22.739 5.130 -0.800 1.632 0.038 N24 XMB 24 XMB C25 C25 C 0 1 N N S 7.420 20.748 5.426 0.458 -0.438 -0.300 C25 XMB 25 XMB C26 C26 C 0 1 N N N 7.531 22.204 4.969 -0.718 0.417 -0.777 C26 XMB 26 XMB N27 N27 N 0 1 N N N 6.244 20.045 4.819 1.696 0.349 -0.370 N27 XMB 27 XMB O28 O28 O 0 1 N N N 10.517 24.803 5.220 -1.633 3.884 0.559 O28 XMB 28 XMB C29 C29 C 0 1 N N N 4.877 20.641 4.902 2.623 -0.234 0.610 C29 XMB 29 XMB C30 C30 C 0 1 Y N N 0.351 16.155 10.092 10.095 1.693 -0.820 C30 XMB 30 XMB N31 N31 N 0 1 N N N 2.428 17.629 7.257 6.837 0.422 0.300 N31 XMB 31 XMB C32 C32 C 0 1 Y N N 1.448 16.802 8.021 8.056 1.094 0.275 C32 XMB 32 XMB C33 C33 C 0 1 Y N N 1.286 16.954 9.417 8.895 1.012 -0.836 C33 XMB 33 XMB C34 C34 C 0 1 N N N 2.626 17.504 5.763 6.218 0.720 1.596 C34 XMB 34 XMB C35 C35 C 0 1 Y N N 0.636 15.834 7.382 8.467 1.870 1.358 C35 XMB 35 XMB C36 C36 C 0 1 N N N 3.294 18.664 7.932 5.997 1.035 -0.736 C36 XMB 36 XMB C37 C37 C 0 1 N N N 3.863 19.764 5.674 3.941 0.543 0.590 C37 XMB 37 XMB C38 C38 C 0 1 N N N 3.648 18.394 5.016 4.862 0.018 1.695 C38 XMB 38 XMB N39 N39 N 0 1 Y N N -0.382 15.262 9.448 10.451 2.413 0.227 N39 XMB 39 XMB C40 C40 C 0 1 Y N N -0.269 15.083 8.142 9.684 2.515 1.297 C40 XMB 40 XMB C41 C41 C 0 1 N N N 4.293 19.523 7.122 4.630 0.350 -0.765 C41 XMB 41 XMB H41 1H4 H 0 1 N N N 8.521 18.510 9.382 -0.863 -4.276 -2.170 H41 XMB 42 XMB H42 2H4 H 0 1 N N N 8.534 20.314 9.347 0.820 -3.784 -2.473 H42 XMB 43 XMB H51 1H5 H 0 1 N N N 10.847 19.373 9.395 0.720 -6.004 -1.366 H51 XMB 44 XMB H52 2H5 H 0 1 N N N 10.530 20.273 7.869 1.507 -4.799 -0.318 H52 XMB 45 XMB H91 1H9 H 0 1 N N N 7.455 18.208 5.798 -1.176 -1.737 0.593 H91 XMB 46 XMB H92 2H9 H 0 1 N N N 7.989 17.260 7.235 -2.111 -2.994 -0.253 H92 XMB 47 XMB H101 1H10 H 0 0 N N N 9.728 17.355 5.341 -1.500 -3.731 2.029 H101 XMB 48 XMB H102 2H10 H 0 0 N N N 9.835 19.103 5.593 0.222 -3.483 1.648 H102 XMB 49 XMB H11 H11 H 0 1 N N N 8.115 26.464 7.281 -3.734 2.981 1.529 H11 XMB 50 XMB H14 H14 H 0 1 N N N 9.078 22.475 10.124 -5.629 0.930 -2.564 H14 XMB 51 XMB H15 H15 H 0 1 N N N 9.432 22.382 7.667 -3.313 1.684 -2.502 H15 XMB 52 XMB H17 H17 H 0 1 N N N 7.444 27.716 9.244 -5.913 2.698 2.680 H17 XMB 53 XMB H18 H18 H 0 1 N N N 8.394 23.754 12.115 -7.805 0.637 -1.411 H18 XMB 54 XMB H19 H19 H 0 1 N N N 7.097 27.831 11.680 -8.228 1.943 2.619 H19 XMB 55 XMB H24 H24 H 0 1 N N N 9.321 22.649 4.242 -0.313 1.688 0.875 H24 XMB 56 XMB H25 H25 H 0 1 N N N 8.329 20.265 5.037 0.285 -0.753 0.729 H25 XMB 57 XMB H261 1H26 H 0 0 N N N 7.284 22.238 3.898 -1.643 -0.150 -0.678 H261 XMB 58 XMB H262 2H26 H 0 0 N N N 6.839 22.811 5.571 -0.569 0.690 -1.822 H262 XMB 59 XMB H27 H27 H 0 1 N N N 6.448 19.961 3.844 2.095 0.182 -1.281 H27 XMB 60 XMB H291 1H29 H 0 0 N N N 4.503 20.739 3.872 2.182 -0.177 1.605 H291 XMB 61 XMB H292 2H29 H 0 0 N N N 4.957 21.608 5.420 2.812 -1.277 0.355 H292 XMB 62 XMB H30 H30 H 0 1 N N N 0.227 16.271 11.159 10.751 1.635 -1.676 H30 XMB 63 XMB H33 H33 H 0 1 N N N 1.876 17.678 9.959 8.610 0.425 -1.696 H33 XMB 64 XMB H341 1H34 H 0 0 N N N 1.660 17.838 5.355 6.077 1.796 1.692 H341 XMB 65 XMB H342 2H34 H 0 0 N N N 2.950 16.467 5.590 6.868 0.368 2.397 H342 XMB 66 XMB H35 H35 H 0 1 N N N 0.714 15.676 6.316 7.845 1.958 2.237 H35 XMB 67 XMB H361 1H36 H 0 0 N N N 3.951 18.058 8.572 5.868 2.095 -0.517 H361 XMB 68 XMB H362 2H36 H 0 0 N N N 2.598 19.376 8.400 6.480 0.922 -1.707 H362 XMB 69 XMB H37 H37 H 0 1 N N N 2.923 20.334 5.652 3.743 1.602 0.753 H37 XMB 70 XMB H381 1H38 H 0 0 N N N 3.246 18.576 4.008 4.417 0.223 2.669 H381 XMB 71 XMB H382 2H38 H 0 0 N N N 4.613 17.867 4.999 4.999 -1.057 1.575 H382 XMB 72 XMB H40 H40 H 0 1 N N N -0.886 14.344 7.653 10.013 3.114 2.133 H40 XMB 73 XMB H411 1H41 H 0 0 N N N 5.244 18.971 7.090 4.759 -0.714 -0.959 H411 XMB 74 XMB H412 2H41 H 0 0 N N N 4.384 20.500 7.618 4.018 0.793 -1.551 H412 XMB 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 XMB C1 O2 DOUB N N 1 XMB C1 N3 SING N N 2 XMB C1 C25 SING N N 3 XMB N3 C4 SING N N 4 XMB N3 C9 SING N N 5 XMB C4 C5 SING N N 6 XMB C4 H41 SING N N 7 XMB C4 H42 SING N N 8 XMB C5 S6 SING N N 9 XMB C5 H51 SING N N 10 XMB C5 H52 SING N N 11 XMB S6 O7 DOUB N N 12 XMB S6 O8 DOUB N N 13 XMB S6 C10 SING N N 14 XMB C9 C10 SING N N 15 XMB C9 H91 SING N N 16 XMB C9 H92 SING N N 17 XMB C10 H101 SING N N 18 XMB C10 H102 SING N N 19 XMB C11 C12 DOUB Y N 20 XMB C11 C16 SING Y N 21 XMB C11 H11 SING N N 22 XMB C12 C15 SING Y N 23 XMB C12 S22 SING N N 24 XMB C13 C14 SING Y N 25 XMB C13 C16 DOUB Y N 26 XMB C13 C18 SING Y N 27 XMB C14 C15 DOUB Y N 28 XMB C14 H14 SING N N 29 XMB C15 H15 SING N N 30 XMB C16 C17 SING Y N 31 XMB C17 C19 DOUB Y N 32 XMB C17 H17 SING N N 33 XMB C18 C20 DOUB Y N 34 XMB C18 H18 SING N N 35 XMB C19 C20 SING Y N 36 XMB C19 H19 SING N N 37 XMB C20 CL21 SING N N 38 XMB S22 O23 DOUB N N 39 XMB S22 N24 SING N N 40 XMB S22 O28 DOUB N N 41 XMB N24 C26 SING N N 42 XMB N24 H24 SING N N 43 XMB C25 C26 SING N N 44 XMB C25 N27 SING N N 45 XMB C25 H25 SING N N 46 XMB C26 H261 SING N N 47 XMB C26 H262 SING N N 48 XMB N27 C29 SING N N 49 XMB N27 H27 SING N N 50 XMB C29 C37 SING N N 51 XMB C29 H291 SING N N 52 XMB C29 H292 SING N N 53 XMB C30 C33 DOUB Y N 54 XMB C30 N39 SING Y N 55 XMB C30 H30 SING N N 56 XMB N31 C32 SING N N 57 XMB N31 C34 SING N N 58 XMB N31 C36 SING N N 59 XMB C32 C33 SING Y N 60 XMB C32 C35 DOUB Y N 61 XMB C33 H33 SING N N 62 XMB C34 C38 SING N N 63 XMB C34 H341 SING N N 64 XMB C34 H342 SING N N 65 XMB C35 C40 SING Y N 66 XMB C35 H35 SING N N 67 XMB C36 C41 SING N N 68 XMB C36 H361 SING N N 69 XMB C36 H362 SING N N 70 XMB C37 C38 SING N N 71 XMB C37 C41 SING N N 72 XMB C37 H37 SING N N 73 XMB C38 H381 SING N N 74 XMB C38 H382 SING N N 75 XMB N39 C40 DOUB Y N 76 XMB C40 H40 SING N N 77 XMB C41 H411 SING N N 78 XMB 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 XMB SMILES ACDLabs 10.04 "O=S5(=O)CCN(C(=O)C(NCC2CCN(c1ccncc1)CC2)CNS(=O)(=O)c4cc3ccc(Cl)cc3cc4)CC5" XMB SMILES_CANONICAL CACTVS 3.341 "Clc1ccc2cc(ccc2c1)[S](=O)(=O)NC[C@H](NCC3CCN(CC3)c4ccncc4)C(=O)N5CC[S](=O)(=O)CC5" XMB SMILES CACTVS 3.341 "Clc1ccc2cc(ccc2c1)[S](=O)(=O)NC[CH](NCC3CCN(CC3)c4ccncc4)C(=O)N5CC[S](=O)(=O)CC5" XMB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NC[C@@H](C(=O)N3CCS(=O)(=O)CC3)NCC4CCN(CC4)c5ccncc5" XMB SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NCC(C(=O)N3CCS(=O)(=O)CC3)NCC4CCN(CC4)c5ccncc5" XMB InChI InChI 1.03 "InChI=1S/C28H34ClN5O5S2/c29-24-3-1-23-18-26(4-2-22(23)17-24)41(38,39)32-20-27(28(35)34-13-15-40(36,37)16-14-34)31-19-21-7-11-33(12-8-21)25-5-9-30-10-6-25/h1-6,9-10,17-18,21,27,31-32H,7-8,11-16,19-20H2/t27-/m0/s1" XMB InChIKey InChI 1.03 PCKATVPAEVWNGE-MHZLTWQESA-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 XMB "SYSTEMATIC NAME" ACDLabs 10.04 "6-chloro-N-[(2S)-3-(1,1-dioxidothiomorpholin-4-yl)-3-oxo-2-{[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino}propyl]naphthalene-2-sulfonamide" XMB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-chloro-N-[(2S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]propyl]naphthalene-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XMB "Create component" 2001-07-25 RCSB XMB "Modify descriptor" 2011-06-04 RCSB #