data_7R9 # _chem_comp.id 7R9 _chem_comp.name "5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-difluoromethoxy-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-((S)-3-dimethylamino-pyrrolidin-1-yl)-3-oxo-propyl]-amide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H32 Cl F2 N5 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-18 _chem_comp.pdbx_modified_date 2014-09-05 _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 648.142 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7R9 _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 4BTI _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 7R9 C36 C36 C 0 1 Y N N 31.785 -24.112 -41.303 -6.920 0.767 1.429 C36 7R9 1 7R9 C35 C35 C 0 1 Y N N 30.706 -23.346 -41.457 -7.917 -0.059 0.968 C35 7R9 2 7R9 C34 C34 C 0 1 Y N N 30.938 -22.032 -41.406 -7.525 -0.980 0.076 C34 7R9 3 7R9 CL CL CL 0 0 N N N 29.738 -20.792 -41.496 -8.578 -2.145 -0.663 CL 7R9 4 7R9 S33 S33 S 0 1 Y N N 32.610 -21.770 -41.163 -5.852 -0.853 -0.235 S33 7R9 5 7R9 C32 C32 C 0 1 Y N N 32.929 -23.447 -41.128 -5.696 0.493 0.885 C32 7R9 6 7R9 C31 C31 C 0 1 N N N 34.324 -24.053 -40.986 -4.454 1.208 1.187 C31 7R9 7 7R9 O42 O42 O 0 1 N N N 35.308 -23.323 -41.050 -4.460 2.129 1.982 O42 7R9 8 7R9 N30 N30 N 0 1 N N N 34.406 -25.367 -40.813 -3.304 0.845 0.585 N30 7R9 9 7R9 C22 C22 C 0 1 N N N 35.712 -26.030 -40.695 -2.062 1.559 0.887 C22 7R9 10 7R9 C19 C19 C 0 1 N N S 36.190 -26.145 -39.242 -0.915 0.952 0.076 C19 7R9 11 7R9 C20 C20 C 0 1 N N N 36.152 -24.780 -38.559 0.383 1.609 0.472 C20 7R9 12 7R9 O41 O41 O 0 1 N N N 35.116 -24.377 -38.036 1.108 1.076 1.285 O41 7R9 13 7R9 N21 N21 N 0 1 N N N 37.251 -24.037 -38.506 0.737 2.787 -0.076 N21 7R9 14 7R9 C23 C23 C 0 1 N N N 38.563 -24.440 -39.030 1.924 3.583 0.288 C23 7R9 15 7R9 C26 C26 C 0 1 N N N 37.321 -22.704 -37.890 0.008 3.490 -1.142 C26 7R9 16 7R9 C25 C25 C 0 1 N N N 38.572 -22.141 -38.562 0.767 4.803 -1.428 C25 7R9 17 7R9 C24 C24 C 0 1 N N S 39.461 -23.373 -38.400 1.568 5.035 -0.118 C24 7R9 18 7R9 N27 N27 N 0 1 N N N 40.720 -23.226 -39.141 2.781 5.821 -0.377 N27 7R9 19 7R9 C29 C29 C 0 1 N N N 41.467 -22.091 -38.577 2.444 7.198 -0.762 C29 7R9 20 7R9 C28 C28 C 0 1 N N N 41.492 -24.468 -38.986 3.677 5.805 0.788 C28 7R9 21 7R9 N18 N18 N 0 1 N N N 35.374 -27.091 -38.478 -0.836 -0.486 0.342 N18 7R9 22 7R9 S17 S17 S 0 1 N N N 36.374 -27.971 -37.543 -0.426 -1.532 -0.876 S17 7R9 23 7R9 O38 O38 O 0 1 N N N 35.603 -29.118 -36.964 -0.423 -2.832 -0.303 O38 7R9 24 7R9 O39 O39 O 0 1 N N N 37.489 -28.482 -38.401 -1.226 -1.177 -1.995 O39 7R9 25 7R9 C9 C9 C 0 1 Y N N 37.024 -26.982 -36.255 1.241 -1.182 -1.325 C9 7R9 26 7R9 C8 C8 C 0 1 Y N N 36.215 -26.354 -35.318 2.263 -1.397 -0.415 C8 7R9 27 7R9 O13 O13 O 0 1 N N N 34.857 -26.396 -35.391 1.982 -1.878 0.826 O13 7R9 28 7R9 C14 C14 C 0 1 N N N 34.310 -27.275 -34.394 2.142 -3.283 1.028 C14 7R9 29 7R9 F16 F16 F 0 1 N N N 33.001 -26.987 -34.229 1.430 -3.980 0.046 F16 7R9 30 7R9 F15 F15 F 0 1 N N N 34.484 -28.594 -34.632 3.499 -3.615 0.945 F15 7R9 31 7R9 C10 C10 C 0 1 Y N N 38.404 -26.785 -36.225 1.530 -0.698 -2.588 C10 7R9 32 7R9 C11 C11 C 0 1 Y N N 38.989 -25.966 -35.269 2.837 -0.423 -2.944 C11 7R9 33 7R9 C12 C12 C 0 1 Y N N 38.187 -25.343 -34.321 3.862 -0.630 -2.040 C12 7R9 34 7R9 C7 C7 C 0 1 Y N N 36.813 -25.545 -34.347 3.580 -1.120 -0.774 C7 7R9 35 7R9 N3 N3 N 0 1 N N N 36.038 -24.903 -33.371 4.618 -1.336 0.143 N3 7R9 36 7R9 C2 C2 C 0 1 N N N 34.923 -24.003 -33.742 4.825 -0.340 1.188 C2 7R9 37 7R9 C1 C1 C 0 1 N N N 35.019 -22.770 -32.838 5.639 -0.933 2.338 C1 7R9 38 7R9 C6 C6 C 0 1 N N N 34.814 -23.115 -31.360 6.895 -1.597 1.760 C6 7R9 39 7R9 C5 C5 C 0 1 N N N 35.528 -24.398 -30.922 6.465 -2.817 0.942 C5 7R9 40 7R9 C4 C4 C 0 1 N N N 36.404 -25.008 -32.023 5.352 -2.441 0.008 C4 7R9 41 7R9 O40 O40 O 0 1 N N N 37.410 -25.652 -31.724 5.110 -3.180 -0.923 O40 7R9 42 7R9 H36 H36 H 0 1 N N N 31.738 -25.191 -41.319 -7.088 1.557 2.146 H36 7R9 43 7R9 H35 H35 H 0 1 N N N 29.719 -23.756 -41.611 -8.941 0.027 1.301 H35 7R9 44 7R9 H30 H30 H 0 1 N N N 33.569 -25.912 -40.762 -3.300 0.110 -0.049 H30 7R9 45 7R9 H221 H221 H 0 0 N N N 35.633 -27.041 -41.120 -2.175 2.611 0.626 H221 7R9 46 7R9 H222 H222 H 0 0 N N N 36.453 -25.450 -41.264 -1.841 1.470 1.951 H222 7R9 47 7R9 H19 H19 H 0 1 N N N 37.232 -26.496 -39.251 -1.095 1.116 -0.987 H19 7R9 48 7R9 H18 H18 H 0 1 N N N 34.723 -26.593 -37.905 -1.023 -0.826 1.230 H18 7R9 49 7R9 H231 H231 H 0 0 N N N 38.840 -25.451 -38.696 2.105 3.523 1.361 H231 7R9 50 7R9 H232 H232 H 0 0 N N N 38.591 -24.396 -40.129 2.797 3.237 -0.265 H232 7R9 51 7R9 H261 H261 H 0 0 N N N 36.430 -22.103 -38.125 -0.020 2.874 -2.041 H261 7R9 52 7R9 H262 H262 H 0 0 N N N 37.442 -22.769 -36.799 -1.007 3.713 -0.812 H262 7R9 53 7R9 H24 H24 H 0 1 N N N 39.638 -23.590 -37.336 0.949 5.512 0.641 H24 7R9 54 7R9 H251 H251 H 0 0 N N N 38.400 -21.885 -39.618 1.444 4.681 -2.274 H251 7R9 55 7R9 H252 H252 H 0 0 N N N 38.972 -21.264 -38.033 0.069 5.621 -1.606 H252 7R9 56 7R9 H291 H291 H 0 0 N N N 42.414 -21.968 -39.122 1.884 7.674 0.043 H291 7R9 57 7R9 H292 H292 H 0 0 N N N 40.867 -21.174 -38.672 3.360 7.759 -0.947 H292 7R9 58 7R9 H293 H293 H 0 0 N N N 41.678 -22.283 -37.515 1.837 7.184 -1.668 H293 7R9 59 7R9 H281 H281 H 0 0 N N N 42.442 -24.381 -39.534 3.967 4.778 1.008 H281 7R9 60 7R9 H282 H282 H 0 0 N N N 41.699 -24.640 -37.919 4.567 6.395 0.569 H282 7R9 61 7R9 H283 H283 H 0 0 N N N 40.913 -25.312 -39.388 3.162 6.231 1.649 H283 7R9 62 7R9 H10 H10 H 0 1 N N N 39.027 -27.277 -36.957 0.732 -0.535 -3.297 H10 7R9 63 7R9 H14 H14 H 0 1 N N N 34.824 -27.037 -33.451 1.762 -3.554 2.013 H14 7R9 64 7R9 H11 H11 H 0 1 N N N 40.058 -25.814 -35.262 3.058 -0.046 -3.932 H11 7R9 65 7R9 H12 H12 H 0 1 N N N 38.629 -24.706 -33.569 4.882 -0.414 -2.322 H12 7R9 66 7R9 H21C H21C H 0 0 N N N 35.014 -23.705 -34.797 5.359 0.514 0.771 H21C 7R9 67 7R9 H22C H22C H 0 0 N N N 33.960 -24.511 -33.586 3.858 -0.008 1.564 H22C 7R9 68 7R9 H11C H11C H 0 0 N N N 36.014 -22.318 -32.961 5.929 -0.140 3.028 H11C 7R9 69 7R9 H12C H12C H 0 0 N N N 34.248 -22.047 -33.143 5.041 -1.678 2.864 H12C 7R9 70 7R9 H61C H61C H 0 0 N N N 35.195 -22.281 -30.753 7.420 -0.890 1.117 H61C 7R9 71 7R9 H62C H62C H 0 0 N N N 33.736 -23.238 -31.178 7.551 -1.911 2.572 H62C 7R9 72 7R9 H51C H51C H 0 0 N N N 36.166 -24.165 -30.057 7.315 -3.186 0.368 H51C 7R9 73 7R9 H52C H52C H 0 0 N N N 34.769 -25.138 -30.629 6.118 -3.600 1.617 H52C 7R9 74 # 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 7R9 C36 C35 SING Y N 1 7R9 C36 C32 DOUB Y N 2 7R9 C35 C34 DOUB Y N 3 7R9 C34 CL SING N N 4 7R9 C34 S33 SING Y N 5 7R9 S33 C32 SING Y N 6 7R9 C32 C31 SING N N 7 7R9 C31 O42 DOUB N N 8 7R9 C31 N30 SING N N 9 7R9 N30 C22 SING N N 10 7R9 C22 C19 SING N N 11 7R9 C19 C20 SING N N 12 7R9 C19 N18 SING N N 13 7R9 C20 O41 DOUB N N 14 7R9 C20 N21 SING N N 15 7R9 N21 C23 SING N N 16 7R9 N21 C26 SING N N 17 7R9 C23 C24 SING N N 18 7R9 C26 C25 SING N N 19 7R9 C25 C24 SING N N 20 7R9 C24 N27 SING N N 21 7R9 N27 C29 SING N N 22 7R9 N27 C28 SING N N 23 7R9 N18 S17 SING N N 24 7R9 S17 O38 DOUB N N 25 7R9 S17 O39 DOUB N N 26 7R9 S17 C9 SING N N 27 7R9 C9 C8 SING Y N 28 7R9 C9 C10 DOUB Y N 29 7R9 C8 O13 SING N N 30 7R9 C8 C7 DOUB Y N 31 7R9 O13 C14 SING N N 32 7R9 C14 F16 SING N N 33 7R9 C14 F15 SING N N 34 7R9 C10 C11 SING Y N 35 7R9 C11 C12 DOUB Y N 36 7R9 C12 C7 SING Y N 37 7R9 C7 N3 SING N N 38 7R9 N3 C2 SING N N 39 7R9 N3 C4 SING N N 40 7R9 C2 C1 SING N N 41 7R9 C1 C6 SING N N 42 7R9 C6 C5 SING N N 43 7R9 C5 C4 SING N N 44 7R9 C4 O40 DOUB N N 45 7R9 C36 H36 SING N N 46 7R9 C35 H35 SING N N 47 7R9 N30 H30 SING N N 48 7R9 C22 H221 SING N N 49 7R9 C22 H222 SING N N 50 7R9 C19 H19 SING N N 51 7R9 N18 H18 SING N N 52 7R9 C23 H231 SING N N 53 7R9 C23 H232 SING N N 54 7R9 C26 H261 SING N N 55 7R9 C26 H262 SING N N 56 7R9 C24 H24 SING N N 57 7R9 C25 H251 SING N N 58 7R9 C25 H252 SING N N 59 7R9 C29 H291 SING N N 60 7R9 C29 H292 SING N N 61 7R9 C29 H293 SING N N 62 7R9 C28 H281 SING N N 63 7R9 C28 H282 SING N N 64 7R9 C28 H283 SING N N 65 7R9 C10 H10 SING N N 66 7R9 C14 H14 SING N N 67 7R9 C11 H11 SING N N 68 7R9 C12 H12 SING N N 69 7R9 C2 H21C SING N N 70 7R9 C2 H22C SING N N 71 7R9 C1 H11C SING N N 72 7R9 C1 H12C SING N N 73 7R9 C6 H61C SING N N 74 7R9 C6 H62C SING N N 75 7R9 C5 H51C SING N N 76 7R9 C5 H52C SING N N 77 # 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 7R9 SMILES ACDLabs 12.01 "O=C(NCC(C(=O)N1CCC(N(C)C)C1)NS(=O)(=O)c3cccc(N2C(=O)CCCC2)c3OC(F)F)c4sc(Cl)cc4" 7R9 InChI InChI 1.03 "InChI=1S/C26H32ClF2N5O6S2/c1-32(2)16-11-13-33(15-16)25(37)17(14-30-24(36)19-9-10-21(27)41-19)31-42(38,39)20-7-5-6-18(23(20)40-26(28)29)34-12-4-3-8-22(34)35/h5-7,9-10,16-17,26,31H,3-4,8,11-15H2,1-2H3,(H,30,36)/t16-,17-/m0/s1" 7R9 InChIKey InChI 1.03 GMYAFDWQODYJNI-IRXDYDNUSA-N 7R9 SMILES_CANONICAL CACTVS 3.385 "CN(C)[C@H]1CCN(C1)C(=O)[C@H](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cccc(N4CCCCC4=O)c3OC(F)F" 7R9 SMILES CACTVS 3.385 "CN(C)[CH]1CCN(C1)C(=O)[CH](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cccc(N4CCCCC4=O)c3OC(F)F" 7R9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)[C@H]1CCN(C1)C(=O)[C@H](CNC(=O)c2ccc(s2)Cl)NS(=O)(=O)c3cccc(c3OC(F)F)N4CCCCC4=O" 7R9 SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)C1CCN(C1)C(=O)C(CNC(=O)c2ccc(s2)Cl)NS(=O)(=O)c3cccc(c3OC(F)F)N4CCCCC4=O" # 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 7R9 "SYSTEMATIC NAME" ACDLabs 12.01 "5-chloro-N-{(2S)-2-({[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonyl}amino)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl}thiophene-2-carboxamide" 7R9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(2S)-2-[[2-[bis(fluoranyl)methoxy]-3-(2-oxidanylidenepiperidin-1-yl)phenyl]sulfonylamino]-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxidanylidene-propyl]-5-chloranyl-thiophene-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7R9 "Create component" 2013-06-18 EBI 7R9 "Initial release" 2013-12-25 RCSB 7R9 "Modify descriptor" 2014-09-05 RCSB #