data_LIW # _chem_comp.id LIW _chem_comp.name "4-[4-(BIPHENYL-2-YLMETHYL)PIPERAZIN-1-YL]-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H41 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 2006-12-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 735.914 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LIW _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 LIW C C C 0 1 Y N N 30.404 14.092 14.036 2.049 -1.807 2.717 C LIW 1 LIW C1 C1 C 0 1 Y N N 30.259 13.816 12.633 1.738 -0.694 1.910 C1 LIW 2 LIW C2 C2 C 0 1 Y N N 30.141 12.454 12.231 1.238 0.462 2.541 C2 LIW 3 LIW C3 C3 C 0 1 Y N N 30.153 11.419 13.174 1.057 0.504 3.924 C3 LIW 4 LIW C4 C4 C 0 1 Y N N 30.290 11.700 14.566 1.372 -0.609 4.703 C4 LIW 5 LIW C5 C5 C 0 1 Y N N 30.416 13.056 14.986 1.868 -1.765 4.099 C5 LIW 6 LIW N N N 0 1 N N N 30.207 14.922 11.616 1.920 -0.737 0.523 N LIW 7 LIW C6 C6 C 0 1 N N N 30.308 10.626 15.617 1.182 -0.565 6.144 C6 LIW 8 LIW N1 N1 N 0 1 N N N 30.192 9.358 15.229 2.029 -1.424 6.938 N1 LIW 9 LIW S S S 0 1 N N N 30.191 8.042 16.265 1.998 -1.552 8.648 S LIW 10 LIW C7 C7 C 0 1 Y N N 28.637 8.098 17.050 0.668 -2.692 8.880 C7 LIW 11 LIW C8 C8 C 0 1 N N N 29.449 14.722 10.310 2.238 0.494 -0.207 C8 LIW 12 LIW C9 C9 C 0 1 N N N 29.985 15.461 9.058 2.881 0.168 -1.557 C9 LIW 13 LIW N2 N2 N 0 1 N N N 30.848 16.765 9.251 2.043 -0.756 -2.331 N2 LIW 14 LIW C10 C10 C 0 1 N N N 31.558 16.923 10.650 1.863 -2.009 -1.587 C10 LIW 15 LIW C11 C11 C 0 1 N N N 30.886 16.254 11.882 1.185 -1.754 -0.239 C11 LIW 16 LIW C12 C12 C 0 1 N N N 30.025 17.994 8.997 2.640 -1.017 -3.640 C12 LIW 17 LIW O O O 0 1 N N N 30.425 10.859 16.824 0.333 0.169 6.671 O LIW 18 LIW O1 O1 O 0 1 N N N 30.303 6.802 15.297 3.204 -2.218 9.099 O1 LIW 19 LIW O2 O2 O 0 1 N N N 31.404 8.131 17.273 1.604 -0.276 9.214 O2 LIW 20 LIW C13 C13 C 0 1 Y N N 27.528 7.693 16.303 -0.621 -2.209 9.024 C13 LIW 21 LIW C14 C14 C 0 1 Y N N 26.232 7.713 16.872 -1.670 -3.110 9.207 C14 LIW 22 LIW C15 C15 C 0 1 Y N N 26.091 8.159 18.230 -1.414 -4.480 9.244 C15 LIW 23 LIW C16 C16 C 0 1 Y N N 27.244 8.566 18.968 -0.109 -4.950 9.098 C16 LIW 24 LIW C17 C17 C 0 1 Y N N 28.520 8.536 18.374 0.940 -4.049 8.914 C17 LIW 25 LIW N3 N3 N 1 1 N N N 25.085 7.250 15.977 -2.992 -2.604 9.354 N3 LIW 26 LIW O3 O3 O -1 1 N N N 25.266 6.881 14.819 -3.173 -1.364 9.314 O3 LIW 27 LIW O4 O4 O 0 1 N N N 23.934 7.226 16.376 -3.935 -3.413 9.518 O4 LIW 28 LIW N4 N4 N 0 1 N N N 24.764 8.187 18.821 -2.459 -5.413 9.429 N4 LIW 29 LIW C18 C18 C 0 1 N N N 24.244 8.582 20.135 -2.771 -6.426 8.470 C18 LIW 30 LIW C19 C19 C 0 1 N N N 24.891 7.663 21.187 -4.276 -6.720 8.568 C19 LIW 31 LIW C20 C20 C 0 1 N N N 24.608 10.059 20.370 -2.454 -5.908 7.052 C20 LIW 32 LIW S1 S1 S 0 1 N N N 24.157 11.276 19.062 -2.827 -7.073 5.699 S1 LIW 33 LIW C21 C21 C 0 1 Y N N 24.989 11.311 17.519 -2.325 -6.093 4.320 C21 LIW 34 LIW C22 C22 C 0 1 Y N N 24.435 10.576 16.441 -1.814 -4.800 4.511 C22 LIW 35 LIW C23 C23 C 0 1 Y N N 25.092 10.590 15.183 -1.416 -4.025 3.421 C23 LIW 36 LIW C24 C24 C 0 1 Y N N 26.292 11.333 15.007 -1.525 -4.534 2.127 C24 LIW 37 LIW C25 C25 C 0 1 Y N N 26.837 12.067 16.096 -2.032 -5.817 1.923 C25 LIW 38 LIW C26 C26 C 0 1 Y N N 26.188 12.060 17.359 -2.429 -6.592 3.012 C26 LIW 39 LIW C27 C27 C 0 1 N N N 22.723 8.372 20.036 -1.993 -7.701 8.824 C27 LIW 40 LIW C28 C28 C 0 1 Y N N 26.185 17.424 8.809 4.088 1.690 -5.876 C28 LIW 41 LIW C29 C29 C 0 1 Y N N 25.866 17.444 10.168 3.022 2.589 -5.922 C29 LIW 42 LIW C30 C30 C 0 1 Y N N 26.864 17.631 11.122 1.844 2.310 -5.229 C30 LIW 43 LIW C31 C31 C 0 1 Y N N 28.189 17.805 10.724 1.731 1.133 -4.490 C31 LIW 44 LIW C32 C32 C 0 1 Y N N 28.536 17.787 9.367 2.798 0.239 -4.447 C32 LIW 45 LIW C33 C33 C 0 1 Y N N 27.510 17.591 8.384 3.975 0.513 -5.136 C33 LIW 46 LIW C34 C34 C 0 1 Y N N 28.818 16.851 6.251 6.072 -0.276 -4.117 C34 LIW 47 LIW C35 C35 C 0 1 Y N N 28.991 16.879 4.862 7.152 -1.159 -4.087 C35 LIW 48 LIW C36 C36 C 0 1 Y N N 28.114 17.614 4.060 7.254 -2.169 -5.043 C36 LIW 49 LIW C37 C37 C 0 1 Y N N 27.066 18.324 4.646 6.277 -2.296 -6.031 C37 LIW 50 LIW C38 C38 C 0 1 Y N N 26.896 18.299 6.034 5.197 -1.413 -6.061 C38 LIW 51 LIW C39 C39 C 0 1 Y N N 27.769 17.574 6.846 5.097 -0.405 -5.104 C39 LIW 52 LIW H H H 0 1 N N N 30.506 15.115 14.367 2.435 -2.713 2.256 H LIW 53 LIW H2 H2 H 0 1 N N N 30.041 12.216 11.182 0.989 1.335 1.943 H2 LIW 54 LIW H3 H3 H 0 1 N N N 30.057 10.395 12.843 0.669 1.410 4.383 H3 LIW 55 LIW H5 H5 H 0 1 N N N 30.521 13.288 16.036 2.117 -2.638 4.696 H5 LIW 56 LIW HN1 HN1 H 0 1 N N N 30.099 9.178 14.250 2.708 -2.008 6.436 HN1 LIW 57 LIW H81 1H8 H 0 1 N N N 28.422 15.078 10.477 2.935 1.109 0.376 H81 LIW 58 LIW H82 2H8 H 0 1 N N N 29.553 13.652 10.078 1.322 1.081 -0.351 H82 LIW 59 LIW H91 1H9 H 0 1 N N N 29.103 15.756 8.470 3.013 1.104 -2.113 H91 LIW 60 LIW H92 2H9 H 0 1 N N N 30.680 14.743 8.599 3.880 -0.261 -1.397 H92 LIW 61 LIW H101 1H10 H 0 0 N N N 32.558 16.476 10.551 2.830 -2.504 -1.428 H101 LIW 62 LIW H102 2H10 H 0 0 N N N 31.527 18.002 10.862 1.235 -2.697 -2.166 H102 LIW 63 LIW H111 1H11 H 0 0 N N N 31.671 16.081 12.633 0.150 -1.422 -0.388 H111 LIW 64 LIW H112 2H11 H 0 0 N N N 30.091 16.942 12.206 1.152 -2.697 0.321 H112 LIW 65 LIW H121 1H12 H 0 0 N N N 30.427 18.817 9.607 2.002 -1.736 -4.165 H121 LIW 66 LIW H122 2H12 H 0 0 N N N 30.079 18.222 7.922 3.608 -1.502 -3.475 H122 LIW 67 LIW H13 H13 H 0 1 N N N 27.661 7.362 15.284 -0.817 -1.139 8.994 H13 LIW 68 LIW H16 H16 H 0 1 N N N 27.136 8.899 19.990 0.103 -6.016 9.125 H16 LIW 69 LIW H17 H17 H 0 1 N N N 29.393 8.845 18.930 1.953 -4.426 8.801 H17 LIW 70 LIW HN4 HN4 H 0 1 N N N 24.276 8.809 18.209 -2.988 -5.337 10.276 HN4 LIW 71 LIW H191 1H19 H 0 0 N N N 25.045 6.663 20.756 -4.573 -7.507 7.866 H191 LIW 72 LIW H192 2H19 H 0 0 N N N 25.860 8.083 21.494 -4.553 -7.047 9.577 H192 LIW 73 LIW H193 3H19 H 0 0 N N N 24.230 7.586 22.063 -4.871 -5.827 8.343 H193 LIW 74 LIW H201 1H20 H 0 0 N N N 25.702 10.103 20.480 -3.020 -4.991 6.853 H201 LIW 75 LIW H202 2H20 H 0 0 N N N 24.017 10.358 21.248 -1.390 -5.658 6.969 H202 LIW 76 LIW H22 H22 H 0 1 N N N 23.524 10.012 16.575 -1.721 -4.387 5.513 H22 LIW 77 LIW H23 H23 H 0 1 N N N 24.679 10.033 14.355 -1.022 -3.026 3.580 H23 LIW 78 LIW H24 H24 H 0 1 N N N 26.788 11.340 14.048 -1.216 -3.930 1.279 H24 LIW 79 LIW H25 H25 H 0 1 N N N 27.748 12.632 15.962 -2.116 -6.213 0.915 H25 LIW 80 LIW H26 H26 H 0 1 N N N 26.600 12.616 18.188 -2.822 -7.590 2.833 H26 LIW 81 LIW H271 1H27 H 0 0 N N N 22.293 8.322 21.047 -0.913 -7.526 8.876 H271 LIW 82 LIW H272 2H27 H 0 0 N N N 22.272 9.212 19.487 -2.174 -8.491 8.088 H272 LIW 83 LIW H273 3H27 H 0 0 N N N 22.517 7.432 19.503 -2.293 -8.084 9.807 H273 LIW 84 LIW H28 H28 H 0 1 N N N 25.403 17.278 8.078 4.999 1.923 -6.421 H28 LIW 85 LIW H29 H29 H 0 1 N N N 24.841 17.314 10.481 3.109 3.506 -6.497 H29 LIW 86 LIW H30 H30 H 0 1 N N N 26.611 17.641 12.172 1.014 3.010 -5.265 H30 LIW 87 LIW H31 H31 H 0 1 N N N 28.956 17.955 11.470 0.809 0.925 -3.953 H31 LIW 88 LIW H34 H34 H 0 1 N N N 29.491 16.273 6.867 6.005 0.506 -3.364 H34 LIW 89 LIW H35 H35 H 0 1 N N N 29.804 16.331 4.409 7.912 -1.060 -3.318 H35 LIW 90 LIW H36 H36 H 0 1 N N N 28.247 17.632 2.988 8.095 -2.856 -5.020 H36 LIW 91 LIW H37 H37 H 0 1 N N N 26.386 18.893 4.028 6.357 -3.082 -6.776 H37 LIW 92 LIW H38 H38 H 0 1 N N N 26.080 18.847 6.482 4.444 -1.524 -6.837 H38 LIW 93 # 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 LIW C C1 SING Y N 1 LIW C C5 DOUB Y N 2 LIW C H SING N N 3 LIW C1 N SING N N 4 LIW C1 C2 DOUB Y N 5 LIW C2 C3 SING Y N 6 LIW C2 H2 SING N N 7 LIW C3 C4 DOUB Y N 8 LIW C3 H3 SING N N 9 LIW C4 C5 SING Y N 10 LIW C4 C6 SING N N 11 LIW C5 H5 SING N N 12 LIW N C8 SING N N 13 LIW N C11 SING N N 14 LIW C6 N1 SING N N 15 LIW C6 O DOUB N N 16 LIW N1 S SING N N 17 LIW N1 HN1 SING N N 18 LIW S O1 DOUB N N 19 LIW S C7 SING N N 20 LIW S O2 DOUB N N 21 LIW C7 C13 SING Y N 22 LIW C7 C17 DOUB Y N 23 LIW C8 C9 SING N N 24 LIW C8 H81 SING N N 25 LIW C8 H82 SING N N 26 LIW C9 N2 SING N N 27 LIW C9 H91 SING N N 28 LIW C9 H92 SING N N 29 LIW N2 C12 SING N N 30 LIW N2 C10 SING N N 31 LIW C10 C11 SING N N 32 LIW C10 H101 SING N N 33 LIW C10 H102 SING N N 34 LIW C11 H111 SING N N 35 LIW C11 H112 SING N N 36 LIW C12 C32 SING N N 37 LIW C12 H121 SING N N 38 LIW C12 H122 SING N N 39 LIW C13 C14 DOUB Y N 40 LIW C13 H13 SING N N 41 LIW C14 N3 SING N N 42 LIW C14 C15 SING Y N 43 LIW C15 N4 SING N N 44 LIW C15 C16 DOUB Y N 45 LIW C16 C17 SING Y N 46 LIW C16 H16 SING N N 47 LIW C17 H17 SING N N 48 LIW N3 O3 SING N N 49 LIW N3 O4 DOUB N N 50 LIW N4 C18 SING N N 51 LIW N4 HN4 SING N N 52 LIW C18 C27 SING N N 53 LIW C18 C20 SING N N 54 LIW C18 C19 SING N N 55 LIW C19 H191 SING N N 56 LIW C19 H192 SING N N 57 LIW C19 H193 SING N N 58 LIW C20 S1 SING N N 59 LIW C20 H201 SING N N 60 LIW C20 H202 SING N N 61 LIW S1 C21 SING N N 62 LIW C21 C22 DOUB Y N 63 LIW C21 C26 SING Y N 64 LIW C22 C23 SING Y N 65 LIW C22 H22 SING N N 66 LIW C23 C24 DOUB Y N 67 LIW C23 H23 SING N N 68 LIW C24 C25 SING Y N 69 LIW C24 H24 SING N N 70 LIW C25 C26 DOUB Y N 71 LIW C25 H25 SING N N 72 LIW C26 H26 SING N N 73 LIW C27 H271 SING N N 74 LIW C27 H272 SING N N 75 LIW C27 H273 SING N N 76 LIW C28 C33 DOUB Y N 77 LIW C28 C29 SING Y N 78 LIW C28 H28 SING N N 79 LIW C29 C30 DOUB Y N 80 LIW C29 H29 SING N N 81 LIW C30 C31 SING Y N 82 LIW C30 H30 SING N N 83 LIW C31 C32 DOUB Y N 84 LIW C31 H31 SING N N 85 LIW C32 C33 SING Y N 86 LIW C33 C39 SING Y N 87 LIW C34 C35 DOUB Y N 88 LIW C34 C39 SING Y N 89 LIW C34 H34 SING N N 90 LIW C35 C36 SING Y N 91 LIW C35 H35 SING N N 92 LIW C36 C37 DOUB Y N 93 LIW C36 H36 SING N N 94 LIW C37 C38 SING Y N 95 LIW C37 H37 SING N N 96 LIW C38 C39 DOUB Y N 97 LIW C38 H38 SING N N 98 # 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 LIW SMILES ACDLabs 10.04 "[O-][N+](=O)c2cc(ccc2NC(C)(C)CSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(N5CCN(Cc4c(c3ccccc3)cccc4)CC5)cc6" LIW SMILES_CANONICAL CACTVS 3.341 "CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccccc6" LIW SMILES CACTVS 3.341 "CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccccc6" LIW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccccc6" LIW SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccccc6" LIW InChI InChI 1.03 "InChI=1S/C40H41N5O5S2/c1-40(2,29-51-34-14-7-4-8-15-34)41-37-22-21-35(27-38(37)45(47)48)52(49,50)42-39(46)31-17-19-33(20-18-31)44-25-23-43(24-26-44)28-32-13-9-10-16-36(32)30-11-5-3-6-12-30/h3-22,27,41H,23-26,28-29H2,1-2H3,(H,42,46)" LIW InChIKey InChI 1.03 QASBRWUYQCIPKZ-UHFFFAOYSA-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 LIW "SYSTEMATIC NAME" ACDLabs 10.04 "4-[4-(biphenyl-2-ylmethyl)piperazin-1-yl]-N-[(4-{[1,1-dimethyl-2-(phenylsulfanyl)ethyl]amino}-3-nitrophenyl)sulfonyl]benzamide" LIW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[4-[(2-methyl-1-phenylsulfanyl-propan-2-yl)amino]-3-nitro-phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]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 LIW "Create component" 2006-12-08 RCSB LIW "Modify aromatic_flag" 2011-06-04 RCSB LIW "Modify descriptor" 2011-06-04 RCSB #