data_LIU # _chem_comp.id LIU _chem_comp.name "N-[(4-{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H36 N4 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-07 _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 596.761 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LIU _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 EBI # 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 LIU C1 C1 C 0 1 N N N 3.744 1.025 6.570 -0.096 -0.679 0.422 C1 LIU 1 LIU C2 C2 C 0 1 N N N 2.589 0.061 6.182 0.687 -2.008 0.421 C2 LIU 2 LIU C3 C3 C 0 1 N N N 1.502 0.879 5.426 0.256 -2.830 -0.811 C3 LIU 3 LIU C4 C4 C 0 1 N N N 1.079 2.198 6.120 -1.259 -3.014 -0.916 C4 LIU 4 LIU N5 N5 N 0 1 N N N 2.260 3.061 6.456 -1.945 -1.718 -0.833 N5 LIU 5 LIU C6 C6 C 0 1 N N N 3.294 2.331 7.265 -1.610 -0.867 0.313 C6 LIU 6 LIU C7 C7 C 0 1 N N N 3.133 -1.050 5.262 0.439 -2.793 1.723 C7 LIU 7 LIU C8 C8 C 0 1 N N N 2.003 -0.632 7.430 2.194 -1.707 0.326 C8 LIU 8 LIU C9 C9 C 0 1 Y N N 2.400 4.491 6.056 -3.220 -1.627 -1.406 C9 LIU 9 LIU C10 C10 C 0 1 Y N N 3.661 5.019 5.753 -3.419 -1.887 -2.776 C10 LIU 10 LIU C11 C11 C 0 1 Y N N 3.815 6.349 5.384 -4.689 -1.795 -3.347 C11 LIU 11 LIU C12 C12 C 0 1 Y N N 2.711 7.217 5.303 -5.784 -1.443 -2.558 C12 LIU 12 LIU C13 C13 C 0 1 Y N N 1.437 6.689 5.606 -5.609 -1.182 -1.199 C13 LIU 13 LIU C14 C14 C 0 1 Y N N 1.287 5.351 5.976 -4.340 -1.273 -0.628 C14 LIU 14 LIU C15 C15 C 0 1 N N N 2.996 8.665 4.887 -7.107 -1.349 -3.153 C15 LIU 15 LIU O16 O16 O 0 1 N N N 4.130 9.061 4.644 -7.425 -2.009 -4.154 O16 LIU 16 LIU N17 N17 N 0 1 N N N 2.025 9.571 4.759 -8.043 -0.450 -2.518 N17 LIU 17 LIU S18 S18 S 0 1 N N N 2.311 11.150 4.188 -9.656 -0.165 -3.028 S18 LIU 18 LIU C19 C19 C 0 1 Y N N 3.171 11.127 2.647 -10.496 -1.527 -2.277 C19 LIU 19 LIU C20 C20 C 0 1 Y N N 2.453 11.122 1.456 -10.622 -2.714 -2.979 C20 LIU 20 LIU C21 C21 C 0 1 Y N N 3.125 11.074 0.222 -11.285 -3.789 -2.386 C21 LIU 21 LIU C22 C22 C 0 1 Y N N 4.553 11.078 0.214 -11.812 -3.660 -1.101 C22 LIU 22 LIU C23 C23 C 0 1 Y N N 5.235 11.080 1.440 -11.675 -2.457 -0.408 C23 LIU 23 LIU C24 C24 C 0 1 Y N N 4.553 11.123 2.642 -11.012 -1.383 -1.001 C24 LIU 24 LIU N25 N25 N 0 1 N N N 5.278 11.041 -1.083 -12.488 -4.734 -0.478 N25 LIU 25 LIU C26 C26 C 0 1 N N N 6.693 10.996 -1.558 -12.049 -5.316 0.750 C26 LIU 26 LIU C27 C27 C 0 1 N N N 7.131 9.542 -1.877 -10.511 -5.230 0.841 C27 LIU 27 LIU S28 S28 S 0 1 N N N 7.546 8.524 -0.415 -9.780 -5.962 2.343 S28 LIU 28 LIU C29 C29 C 0 1 Y N N 6.076 7.979 0.359 -8.073 -5.643 2.025 C29 LIU 29 LIU C30 C30 C 0 1 Y N N 6.127 7.655 1.718 -7.676 -4.985 0.850 C30 LIU 30 LIU C31 C31 C 0 1 Y N N 4.940 7.380 2.395 -6.328 -4.733 0.599 C31 LIU 31 LIU C32 C32 C 0 1 Y N N 3.720 7.400 1.714 -5.359 -5.134 1.519 C32 LIU 32 LIU C33 C33 C 0 1 Y N N 3.687 7.690 0.344 -5.740 -5.789 2.691 C33 LIU 33 LIU C34 C34 C 0 1 Y N N 4.870 7.957 -0.345 -7.088 -6.042 2.942 C34 LIU 34 LIU N35 N35 N 1 1 N N N 2.242 11.015 -1.015 -11.411 -5.005 -3.115 N35 LIU 35 LIU O36 O36 O 0 1 N N N 2.548 10.344 -1.992 -12.006 -5.970 -2.582 O36 LIU 36 LIU O37 O37 O -1 1 N N N 1.193 11.635 -1.087 -10.921 -5.073 -4.266 O37 LIU 37 LIU O38 O38 O 0 1 N N N 3.106 11.950 5.314 -10.154 1.037 -2.388 O38 LIU 38 LIU O39 O39 O 0 1 N N N 0.833 11.705 4.017 -9.736 -0.322 -4.467 O39 LIU 39 LIU C40 C40 C 0 1 N N N 6.704 11.838 -2.834 -12.464 -6.796 0.745 C40 LIU 40 LIU C41 C41 C 0 1 N N N 7.678 11.689 -0.600 -12.753 -4.608 1.915 C41 LIU 41 LIU H11A 1H1 H 0 0 N N N 4.409 0.489 7.263 0.239 -0.068 -0.428 H11A LIU 42 LIU H12 2H1 H 0 1 N N N 4.231 1.323 5.630 0.134 -0.104 1.327 H12 LIU 43 LIU H31A 1H3 H 0 0 N N N 0.607 0.245 5.338 0.741 -3.814 -0.798 H31A LIU 44 LIU H32A 2H3 H 0 0 N N N 1.942 1.163 4.458 0.607 -2.322 -1.719 H32A LIU 45 LIU H41 1H4 H 0 1 N N N 0.418 2.756 5.441 -1.485 -3.504 -1.871 H41 LIU 46 LIU H42 2H4 H 0 1 N N N 0.567 1.940 7.059 -1.622 -3.672 -0.117 H42 LIU 47 LIU H61 1H6 H 0 1 N N N 4.170 2.984 7.392 -2.009 -1.316 1.231 H61 LIU 48 LIU H62 2H6 H 0 1 N N N 2.850 2.069 8.237 -2.079 0.118 0.201 H62 LIU 49 LIU H71 1H7 H 0 1 N N N 3.263 -0.653 4.244 0.991 -2.343 2.554 H71 LIU 50 LIU H72 2H7 H 0 1 N N N 4.103 -1.401 5.645 -0.626 -2.792 1.975 H72 LIU 51 LIU H73 3H7 H 0 1 N N N 2.422 -1.889 5.240 0.767 -3.831 1.613 H73 LIU 52 LIU H81 1H8 H 0 1 N N N 1.864 -1.703 7.224 2.490 -1.558 -0.717 H81 LIU 53 LIU H82 2H8 H 0 1 N N N 2.695 -0.509 8.276 2.441 -0.801 0.886 H82 LIU 54 LIU H83 3H8 H 0 1 N N N 1.033 -0.178 7.680 2.778 -2.536 0.735 H83 LIU 55 LIU H10 H10 H 0 1 N N N 4.530 4.380 5.807 -2.572 -2.162 -3.399 H10 LIU 56 LIU H11 H11 H 0 1 N N N 4.801 6.724 5.155 -4.813 -2.001 -4.407 H11 LIU 57 LIU H13 H13 H 0 1 N N N 0.568 7.328 5.551 -6.456 -0.906 -0.575 H13 LIU 58 LIU H14 H14 H 0 1 N N N 0.303 4.970 6.204 -4.215 -1.069 0.432 H14 LIU 59 LIU HN17 HN17 H 0 0 N N N 1.092 9.313 5.008 -7.715 0.062 -1.691 HN17 LIU 60 LIU H20 H20 H 0 1 N N N 1.374 11.155 1.479 -10.210 -2.810 -3.981 H20 LIU 61 LIU H23 H23 H 0 1 N N N 6.314 11.047 1.445 -12.081 -2.345 0.594 H23 LIU 62 LIU H24 H24 H 0 1 N N N 5.098 11.153 3.574 -10.911 -0.450 -0.453 H24 LIU 63 LIU HN25 HN25 H 0 0 N N N 4.965 11.895 -1.499 -13.305 -5.081 -0.940 HN25 LIU 64 LIU H271 1H27 H 0 0 N N N 6.299 9.050 -2.402 -10.055 -5.734 -0.018 H271 LIU 65 LIU H272 2H27 H 0 0 N N N 8.051 9.618 -2.475 -10.188 -4.182 0.811 H272 LIU 66 LIU H30 H30 H 0 1 N N N 7.074 7.618 2.237 -8.417 -4.664 0.122 H30 LIU 67 LIU H31 H31 H 0 1 N N N 4.963 7.151 3.450 -6.031 -4.223 -0.313 H31 LIU 68 LIU H32 H32 H 0 1 N N N 2.802 7.192 2.244 -4.309 -4.937 1.323 H32 LIU 69 LIU H33 H33 H 0 1 N N N 2.743 7.707 -0.180 -4.985 -6.101 3.407 H33 LIU 70 LIU H34 H34 H 0 1 N N N 4.854 8.144 -1.409 -7.365 -6.553 3.861 H34 LIU 71 LIU H401 1H40 H 0 0 N N N 6.707 12.906 -2.569 -12.169 -7.294 1.675 H401 LIU 72 LIU H402 2H40 H 0 0 N N N 7.605 11.603 -3.420 -13.549 -6.905 0.634 H402 LIU 73 LIU H403 3H40 H 0 0 N N N 5.808 11.611 -3.431 -11.999 -7.337 -0.088 H403 LIU 74 LIU H411 1H41 H 0 0 N N N 8.636 11.854 -1.115 -12.580 -3.526 1.908 H411 LIU 75 LIU H412 2H41 H 0 0 N N N 7.261 12.656 -0.282 -12.412 -5.000 2.880 H412 LIU 76 LIU H413 3H41 H 0 0 N N N 7.841 11.052 0.282 -13.839 -4.750 1.862 H413 LIU 77 # 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 LIU C40 C26 SING N N 1 LIU O36 N35 DOUB N N 2 LIU C27 C26 SING N N 3 LIU C27 S28 SING N N 4 LIU C26 N25 SING N N 5 LIU C26 C41 SING N N 6 LIU O37 N35 SING N N 7 LIU N25 C22 SING N N 8 LIU N35 C21 SING N N 9 LIU S28 C29 SING N N 10 LIU C34 C33 DOUB Y N 11 LIU C34 C29 SING Y N 12 LIU C22 C21 DOUB Y N 13 LIU C22 C23 SING Y N 14 LIU C21 C20 SING Y N 15 LIU C33 C32 SING Y N 16 LIU C29 C30 DOUB Y N 17 LIU C23 C24 DOUB Y N 18 LIU C20 C19 DOUB Y N 19 LIU C32 C31 DOUB Y N 20 LIU C30 C31 SING Y N 21 LIU C24 C19 SING Y N 22 LIU C19 S18 SING N N 23 LIU O39 S18 DOUB N N 24 LIU S18 N17 SING N N 25 LIU S18 O38 DOUB N N 26 LIU O16 C15 DOUB N N 27 LIU N17 C15 SING N N 28 LIU C15 C12 SING N N 29 LIU C7 C2 SING N N 30 LIU C12 C11 DOUB Y N 31 LIU C12 C13 SING Y N 32 LIU C11 C10 SING Y N 33 LIU C3 C4 SING N N 34 LIU C3 C2 SING N N 35 LIU C13 C14 DOUB Y N 36 LIU C10 C9 DOUB Y N 37 LIU C14 C9 SING Y N 38 LIU C9 N5 SING N N 39 LIU C4 N5 SING N N 40 LIU C2 C1 SING N N 41 LIU C2 C8 SING N N 42 LIU N5 C6 SING N N 43 LIU C1 C6 SING N N 44 LIU C1 H11A SING N N 45 LIU C1 H12 SING N N 46 LIU C3 H31A SING N N 47 LIU C3 H32A SING N N 48 LIU C4 H41 SING N N 49 LIU C4 H42 SING N N 50 LIU C6 H61 SING N N 51 LIU C6 H62 SING N N 52 LIU C7 H71 SING N N 53 LIU C7 H72 SING N N 54 LIU C7 H73 SING N N 55 LIU C8 H81 SING N N 56 LIU C8 H82 SING N N 57 LIU C8 H83 SING N N 58 LIU C10 H10 SING N N 59 LIU C11 H11 SING N N 60 LIU C13 H13 SING N N 61 LIU C14 H14 SING N N 62 LIU N17 HN17 SING N N 63 LIU C20 H20 SING N N 64 LIU C23 H23 SING N N 65 LIU C24 H24 SING N N 66 LIU N25 HN25 SING N N 67 LIU C27 H271 SING N N 68 LIU C27 H272 SING N N 69 LIU C30 H30 SING N N 70 LIU C31 H31 SING N N 71 LIU C32 H32 SING N N 72 LIU C33 H33 SING N N 73 LIU C34 H34 SING N N 74 LIU C40 H401 SING N N 75 LIU C40 H402 SING N N 76 LIU C40 H403 SING N N 77 LIU C41 H411 SING N N 78 LIU C41 H412 SING N N 79 LIU C41 H413 SING N N 80 # 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 LIU SMILES ACDLabs 10.04 "[O-][N+](=O)c2cc(ccc2NC(C)(C)CSc1ccccc1)S(=O)(=O)NC(=O)c3ccc(cc3)N4CCC(CC4)(C)C" LIU SMILES_CANONICAL CACTVS 3.341 "CC1(C)CCN(CC1)c2ccc(cc2)C(=O)N[S](=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c(c3)[N+]([O-])=O" LIU SMILES CACTVS 3.341 "CC1(C)CCN(CC1)c2ccc(cc2)C(=O)N[S](=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c(c3)[N+]([O-])=O" LIU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(CCN(CC1)c2ccc(cc2)C(=O)NS(=O)(=O)c3ccc(c(c3)[N+](=O)[O-])NC(C)(C)CSc4ccccc4)C" LIU SMILES "OpenEye OEToolkits" 1.5.0 "CC1(CCN(CC1)c2ccc(cc2)C(=O)NS(=O)(=O)c3ccc(c(c3)[N+](=O)[O-])NC(C)(C)CSc4ccccc4)C" LIU InChI InChI 1.03 "InChI=1S/C30H36N4O5S2/c1-29(2)16-18-33(19-17-29)23-12-10-22(11-13-23)28(35)32-41(38,39)25-14-15-26(27(20-25)34(36)37)31-30(3,4)21-40-24-8-6-5-7-9-24/h5-15,20,31H,16-19,21H2,1-4H3,(H,32,35)" LIU InChIKey InChI 1.03 FQHHQKOASLDQEQ-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 LIU "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(4-{[1,1-dimethyl-2-(phenylsulfanyl)ethyl]amino}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide" LIU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanyl-propan-2-yl)amino]-3-nitro-phenyl]sulfonyl-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 LIU "Create component" 2006-12-07 EBI LIU "Modify descriptor" 2011-06-04 RCSB #