data_3T8 # _chem_comp.id 3T8 _chem_comp.name "N~2~-{2-chloro-4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-N~2~,N~8~-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H29 Cl N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-08 _chem_comp.pdbx_modified_date 2011-11-11 _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 553.072 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3T8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3T8M _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 3T8 C1 C1 C 0 1 N N N 13.176 62.610 23.159 6.079 -5.440 -1.261 C1 3T8 1 3T8 N2 N2 N 0 1 N N N 14.611 62.306 23.068 5.208 -4.268 -1.151 N2 3T8 2 3T8 C3 C3 C 0 1 N N N 15.558 63.038 22.409 5.438 -3.344 -0.197 C3 3T8 3 3T8 O4 O4 O 0 1 N N N 15.307 64.069 21.798 6.369 -3.484 0.572 O4 3T8 4 3T8 C5 C5 C 0 1 Y N N 16.969 62.553 22.432 4.560 -2.161 -0.086 C5 3T8 5 3T8 C6 C6 C 0 1 Y N N 17.970 63.259 21.746 3.490 -2.005 -0.972 C6 3T8 6 3T8 C7 C7 C 0 1 Y N N 19.277 62.798 21.761 2.676 -0.896 -0.884 C7 3T8 7 3T8 C8 C8 C 0 1 Y N N 19.649 61.646 22.467 2.925 0.062 0.090 C8 3T8 8 3T8 C9 C9 C 0 1 Y N N 18.643 60.927 23.155 3.982 -0.103 1.006 C9 3T8 9 3T8 C10 C10 C 0 1 Y N N 17.335 61.388 23.127 4.799 -1.209 0.909 C10 3T8 10 3T8 O11 O11 O 0 1 N N N 18.981 59.803 23.829 4.127 0.811 1.992 O11 3T8 11 3T8 C12 C12 C 0 1 N N N 19.990 59.879 24.813 4.765 2.061 1.734 C12 3T8 12 3T8 C13 C13 C 0 1 N N N 21.350 59.449 24.269 4.251 2.681 0.437 C13 3T8 13 3T8 C14 C14 C 0 1 Y N N 21.870 60.331 23.151 2.743 2.541 0.349 C14 3T8 14 3T8 C15 C15 C 0 1 Y N N 21.098 61.243 22.416 2.136 1.311 0.189 C15 3T8 15 3T8 S16 S16 S 0 1 Y N N 22.152 62.010 21.261 0.396 1.488 0.129 S16 3T8 16 3T8 C17 C17 C 0 1 Y N N 23.604 61.150 21.729 0.532 3.231 0.317 C17 3T8 17 3T8 C18 C18 C 0 1 Y N N 23.208 60.306 22.749 1.848 3.581 0.416 C18 3T8 18 3T8 C19 C19 C 0 1 N N N 24.967 61.280 21.135 -0.595 4.165 0.362 C19 3T8 19 3T8 O20 O20 O 0 1 N N N 25.817 60.519 21.540 -0.400 5.342 0.603 O20 3T8 20 3T8 N21 N21 N 0 1 N N N 25.357 62.169 20.149 -1.847 3.722 0.136 N21 3T8 21 3T8 C22 C22 C 0 1 N N N 26.720 62.128 19.669 -2.961 4.672 0.074 C22 3T8 22 3T8 C23 C23 C 0 1 Y N N 24.521 63.115 19.510 -2.083 2.359 -0.037 C23 3T8 23 3T8 C24 C24 C 0 1 Y N N 24.432 64.463 19.877 -2.372 1.559 1.063 C24 3T8 24 3T8 C25 C25 C 0 1 Y N N 23.562 65.312 19.193 -2.605 0.212 0.895 C25 3T8 25 3T8 C26 C26 C 0 1 Y N N 22.743 64.862 18.126 -2.553 -0.350 -0.383 C26 3T8 26 3T8 C27 C27 C 0 1 Y N N 22.847 63.516 17.766 -2.264 0.456 -1.487 C27 3T8 27 3T8 C28 C28 C 0 1 Y N N 23.728 62.687 18.441 -2.036 1.803 -1.313 C28 3T8 28 3T8 CL29 CL29 CL 0 0 N N N 23.795 61.029 17.967 -1.682 2.807 -2.685 CL29 3T8 29 3T8 C30 C30 C 0 1 N N N 21.807 65.789 17.409 -2.803 -1.793 -0.566 C30 3T8 30 3T8 O31 O31 O 0 1 N N N 22.066 66.176 16.291 -2.226 -2.404 -1.445 O31 3T8 31 3T8 N32 N32 N 0 1 N N N 20.656 66.239 17.983 -3.671 -2.435 0.241 N32 3T8 32 3T8 C33 C33 C 0 1 N N N 19.740 67.162 17.281 -3.847 -3.893 0.154 C33 3T8 33 3T8 C34 C34 C 0 1 N N N 19.445 68.354 18.206 -5.343 -4.196 0.026 C34 3T8 34 3T8 N35 N35 N 0 1 N N N 18.818 67.846 19.427 -6.067 -3.547 1.128 N35 3T8 35 3T8 C36 C36 C 0 1 N N N 19.798 67.027 20.159 -5.940 -2.086 1.062 C36 3T8 36 3T8 C37 C37 C 0 1 N N N 20.237 65.818 19.326 -4.463 -1.697 1.237 C37 3T8 37 3T8 C38 C38 C 0 1 N N N 18.357 68.956 20.274 -7.479 -3.953 1.141 C38 3T8 38 3T8 H1 H1 H 0 1 N N N 12.674 61.835 23.757 6.044 -6.008 -0.331 H1 3T8 39 3T8 H1A H1A H 0 1 N N N 13.039 63.590 23.639 5.739 -6.070 -2.083 H1A 3T8 40 3T8 H1B H1B H 0 1 N N N 12.741 62.633 22.149 7.102 -5.116 -1.450 H1B 3T8 41 3T8 HN2 HN2 H 0 1 N N N 14.926 61.480 23.536 4.465 -4.156 -1.764 HN2 3T8 42 3T8 H6 H6 H 0 1 N N N 17.722 64.161 21.207 3.302 -2.753 -1.727 H6 3T8 43 3T8 H7 H7 H 0 1 N N N 20.031 63.343 21.212 1.849 -0.773 -1.568 H7 3T8 44 3T8 H10 H10 H 0 1 N N N 16.574 60.834 23.656 5.623 -1.336 1.594 H10 3T8 45 3T8 H12 H12 H 0 1 N N N 20.064 60.920 25.162 4.565 2.742 2.560 H12 3T8 46 3T8 H12A H12A H 0 0 N N N 19.719 59.215 25.647 5.841 1.904 1.653 H12A 3T8 47 3T8 H13 H13 H 0 1 N N N 22.074 59.485 25.096 4.517 3.738 0.412 H13 3T8 48 3T8 H13A H13A H 0 0 N N N 21.252 58.426 23.878 4.711 2.176 -0.412 H13A 3T8 49 3T8 H18 H18 H 0 1 N N N 23.916 59.643 23.224 2.164 4.606 0.538 H18 3T8 50 3T8 H22 H22 H 0 1 N N N 26.859 62.895 18.893 -3.147 4.945 -0.965 H22 3T8 51 3T8 H22A H22A H 0 0 N N N 27.409 62.322 20.504 -3.855 4.212 0.495 H22A 3T8 52 3T8 H22B H22B H 0 0 N N N 26.929 61.135 19.244 -2.709 5.565 0.645 H22B 3T8 53 3T8 H24 H24 H 0 1 N N N 25.035 64.845 20.687 -2.412 1.994 2.051 H24 3T8 54 3T8 H25 H25 H 0 1 N N N 23.510 66.350 19.487 -2.829 -0.408 1.750 H25 3T8 55 3T8 H27 H27 H 0 1 N N N 22.242 63.123 16.963 -2.223 0.024 -2.476 H27 3T8 56 3T8 H33 H33 H 0 1 N N N 20.210 67.518 16.352 -3.320 -4.273 -0.721 H33 3T8 57 3T8 H33A H33A H 0 0 N N N 18.803 66.641 17.034 -3.454 -4.363 1.056 H33A 3T8 58 3T8 H34 H34 H 0 1 N N N 20.382 68.874 18.456 -5.712 -3.813 -0.925 H34 3T8 59 3T8 H34A H34A H 0 0 N N N 18.766 69.058 17.703 -5.501 -5.273 0.072 H34A 3T8 60 3T8 H36 H36 H 0 1 N N N 20.680 67.644 20.386 -6.300 -1.732 0.096 H36 3T8 61 3T8 H36A H36A H 0 0 N N N 19.339 66.670 21.092 -6.530 -1.633 1.858 H36A 3T8 62 3T8 H37 H37 H 0 1 N N N 19.393 65.118 19.236 -4.128 -1.960 2.240 H37 3T8 63 3T8 H37A H37A H 0 0 N N N 21.082 65.323 19.828 -4.344 -0.625 1.078 H37A 3T8 64 3T8 H38 H38 H 0 1 N N N 17.890 68.553 21.185 -7.545 -5.034 1.268 H38 3T8 65 3T8 H38A H38A H 0 0 N N N 19.215 69.587 20.550 -7.991 -3.459 1.967 H38A 3T8 66 3T8 H38B H38B H 0 0 N N N 17.622 69.558 19.720 -7.948 -3.668 0.200 H38B 3T8 67 # 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 3T8 C1 N2 SING N N 1 3T8 N2 C3 SING N N 2 3T8 C3 O4 DOUB N N 3 3T8 C3 C5 SING N N 4 3T8 C5 C6 DOUB Y N 5 3T8 C5 C10 SING Y N 6 3T8 C6 C7 SING Y N 7 3T8 C7 C8 DOUB Y N 8 3T8 C8 C9 SING Y N 9 3T8 C8 C15 SING N N 10 3T8 C9 C10 DOUB Y N 11 3T8 C9 O11 SING N N 12 3T8 O11 C12 SING N N 13 3T8 C12 C13 SING N N 14 3T8 C13 C14 SING N N 15 3T8 C14 C15 DOUB Y N 16 3T8 C14 C18 SING Y N 17 3T8 C15 S16 SING Y N 18 3T8 S16 C17 SING Y N 19 3T8 C17 C18 DOUB Y N 20 3T8 C17 C19 SING N N 21 3T8 C19 O20 DOUB N N 22 3T8 C19 N21 SING N N 23 3T8 N21 C22 SING N N 24 3T8 N21 C23 SING N N 25 3T8 C23 C24 DOUB Y N 26 3T8 C23 C28 SING Y N 27 3T8 C24 C25 SING Y N 28 3T8 C25 C26 DOUB Y N 29 3T8 C26 C27 SING Y N 30 3T8 C26 C30 SING N N 31 3T8 C27 C28 DOUB Y N 32 3T8 C28 CL29 SING N N 33 3T8 C30 O31 DOUB N N 34 3T8 C30 N32 SING N N 35 3T8 N32 C33 SING N N 36 3T8 N32 C37 SING N N 37 3T8 C33 C34 SING N N 38 3T8 C34 N35 SING N N 39 3T8 N35 C36 SING N N 40 3T8 N35 C38 SING N N 41 3T8 C36 C37 SING N N 42 3T8 C1 H1 SING N N 43 3T8 C1 H1A SING N N 44 3T8 C1 H1B SING N N 45 3T8 N2 HN2 SING N N 46 3T8 C6 H6 SING N N 47 3T8 C7 H7 SING N N 48 3T8 C10 H10 SING N N 49 3T8 C12 H12 SING N N 50 3T8 C12 H12A SING N N 51 3T8 C13 H13 SING N N 52 3T8 C13 H13A SING N N 53 3T8 C18 H18 SING N N 54 3T8 C22 H22 SING N N 55 3T8 C22 H22A SING N N 56 3T8 C22 H22B SING N N 57 3T8 C24 H24 SING N N 58 3T8 C25 H25 SING N N 59 3T8 C27 H27 SING N N 60 3T8 C33 H33 SING N N 61 3T8 C33 H33A SING N N 62 3T8 C34 H34 SING N N 63 3T8 C34 H34A SING N N 64 3T8 C36 H36 SING N N 65 3T8 C36 H36A SING N N 66 3T8 C37 H37 SING N N 67 3T8 C37 H37A SING N N 68 3T8 C38 H38 SING N N 69 3T8 C38 H38A SING N N 70 3T8 C38 H38B SING N N 71 # 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 3T8 SMILES ACDLabs 12.01 "O=C(N1CCN(C)CC1)c2ccc(c(Cl)c2)N(C(=O)c4sc3c5ccc(C(=O)NC)cc5OCCc3c4)C" 3T8 InChI InChI 1.03 "InChI=1S/C28H29ClN4O4S/c1-30-26(34)18-4-6-20-23(15-18)37-13-8-17-16-24(38-25(17)20)28(36)32(3)22-7-5-19(14-21(22)29)27(35)33-11-9-31(2)10-12-33/h4-7,14-16H,8-13H2,1-3H3,(H,30,34)" 3T8 InChIKey InChI 1.03 TVUWQOATJJJPPP-UHFFFAOYSA-N 3T8 SMILES_CANONICAL CACTVS 3.370 "CNC(=O)c1ccc2c(OCCc3cc(sc23)C(=O)N(C)c4ccc(cc4Cl)C(=O)N5CCN(C)CC5)c1" 3T8 SMILES CACTVS 3.370 "CNC(=O)c1ccc2c(OCCc3cc(sc23)C(=O)N(C)c4ccc(cc4Cl)C(=O)N5CCN(C)CC5)c1" 3T8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CNC(=O)c1ccc-2c(c1)OCCc3c2sc(c3)C(=O)N(C)c4ccc(cc4Cl)C(=O)N5CCN(CC5)C" 3T8 SMILES "OpenEye OEToolkits" 1.7.2 "CNC(=O)c1ccc-2c(c1)OCCc3c2sc(c3)C(=O)N(C)c4ccc(cc4Cl)C(=O)N5CCN(CC5)C" # 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 3T8 "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-{2-chloro-4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-N~2~,N~8~-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide" 3T8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N2-[2-chloranyl-4-(4-methylpiperazin-1-yl)carbonyl-phenyl]-N2,N8-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3T8 "Create component" 2011-08-08 RCSB #