data_6W1 # _chem_comp.id 6W1 _chem_comp.name "4-methyl-~{N}-[2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-08 _chem_comp.pdbx_modified_date 2017-02-17 _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 461.576 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6W1 _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 5LGU _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 6W1 N1 N1 N 0 1 N N N -8.277 53.262 80.601 -2.948 -1.275 -0.364 N1 6W1 1 6W1 C2 C1 C 0 1 N N N -8.195 54.579 80.780 -4.098 -0.710 0.053 C2 6W1 2 6W1 O2 O1 O 0 1 N N N -3.801 52.609 85.174 5.639 -0.445 0.502 O2 6W1 3 6W1 C4 C2 C 0 1 Y N N -9.709 53.131 78.623 -3.898 -3.494 -0.393 C4 6W1 4 6W1 C6 C3 C 0 1 Y N N -10.354 50.956 77.823 -2.477 -5.409 -0.179 C6 6W1 5 6W1 C7 C4 C 0 1 Y N N -9.642 50.374 78.862 -1.370 -4.584 -0.092 C7 6W1 6 6W1 C8 C5 C 0 1 Y N N -8.954 51.161 79.777 -1.522 -3.213 -0.160 C8 6W1 7 6W1 C9 C6 C 0 1 N N N -8.169 50.488 80.891 -0.316 -2.315 -0.065 C9 6W1 8 6W1 C10 C7 C 0 1 Y N N -6.020 51.265 81.883 2.045 -2.451 0.192 C10 6W1 9 6W1 O O2 O 0 1 N N N -8.612 55.491 80.070 -5.014 -1.410 0.443 O 6W1 10 6W1 C1 C8 C 0 1 Y N N -7.622 54.944 82.081 -4.245 0.747 0.038 C1 6W1 11 6W1 C21 C9 C 0 1 Y N N -7.935 54.330 83.309 -5.393 1.442 0.336 C21 6W1 12 6W1 C22 C10 C 0 1 Y N N -7.212 55.015 84.250 -5.106 2.813 0.201 C22 6W1 13 6W1 C25 C11 C 0 1 Y N N -6.505 55.983 83.662 -3.783 2.938 -0.177 C25 6W1 14 6W1 C24 C12 C 0 1 Y N N -5.711 56.758 84.499 -3.385 4.269 -0.341 C24 6W1 15 6W1 C23 C13 C 0 1 Y N N -5.848 56.303 85.818 -4.322 5.181 -0.112 C23 6W1 16 6W1 S S1 S 0 1 Y N N -6.972 54.973 85.902 -5.832 4.410 0.345 S 6W1 17 6W1 N N2 N 0 1 Y N N -6.760 55.948 82.305 -3.254 1.655 -0.270 N 6W1 18 6W1 C C14 C 0 1 N N N -6.094 56.935 81.438 -1.876 1.324 -0.638 C 6W1 19 6W1 C3 C15 C 0 1 Y N N -8.975 52.553 79.665 -2.789 -2.663 -0.305 C3 6W1 20 6W1 C5 C16 C 0 1 Y N N -10.389 52.334 77.704 -3.739 -4.865 -0.330 C5 6W1 21 6W1 O1 O3 O 0 1 N N N -6.763 50.826 80.795 0.860 -3.111 0.091 O1 6W1 22 6W1 C20 C17 C 0 1 Y N N -6.127 50.650 83.133 3.225 -3.162 0.345 C20 6W1 23 6W1 C19 C18 C 0 1 Y N N -5.381 51.104 84.212 4.428 -2.491 0.448 C19 6W1 24 6W1 C13 C19 C 0 1 Y N N -4.516 52.182 84.072 4.455 -1.105 0.399 C13 6W1 25 6W1 C12 C20 C 0 1 Y N N -4.409 52.802 82.824 3.275 -0.394 0.247 C12 6W1 26 6W1 C11 C21 C 0 1 Y N N -5.155 52.349 81.740 2.072 -1.065 0.137 C11 6W1 27 6W1 C14 C22 C 0 1 N N N -3.047 53.820 85.171 5.593 0.982 0.444 C14 6W1 28 6W1 C15 C23 C 0 1 N N R -2.471 54.127 86.544 7.010 1.544 0.575 C15 6W1 29 6W1 C18 C24 C 0 1 N N N -1.618 52.990 87.070 7.855 1.155 -0.653 C18 6W1 30 6W1 N2 N3 N 0 1 N N N -0.385 53.564 87.639 8.246 2.413 -1.326 N2 6W1 31 6W1 C17 C25 C 0 1 N N N -0.160 54.866 86.997 8.224 3.460 -0.273 C17 6W1 32 6W1 C16 C26 C 0 1 N N N -1.517 55.302 86.460 6.977 3.090 0.569 C16 6W1 33 6W1 H1 H1 H 0 1 N N N -7.750 52.710 81.247 -2.231 -0.719 -0.709 H1 6W1 34 6W1 H2 H2 H 0 1 N N N -9.749 54.206 78.530 -4.885 -3.069 -0.506 H2 6W1 35 6W1 H3 H3 H 0 1 N N N -10.878 50.336 77.111 -2.355 -6.481 -0.125 H3 6W1 36 6W1 H4 H4 H 0 1 N N N -9.622 49.299 78.960 -0.386 -5.012 0.030 H4 6W1 37 6W1 H5 H5 H 0 1 N N N -8.557 50.826 81.863 -0.234 -1.719 -0.974 H5 6W1 38 6W1 H6 H6 H 0 1 N N N -8.286 49.397 80.809 -0.423 -1.653 0.794 H6 6W1 39 6W1 H7 H7 H 0 1 N N N -8.602 53.497 83.474 -6.343 1.014 0.620 H7 6W1 40 6W1 H8 H8 H 0 1 N N N -5.087 57.581 84.183 -2.381 4.537 -0.635 H8 6W1 41 6W1 H9 H9 H 0 1 N N N -5.327 56.720 86.667 -4.176 6.248 -0.195 H9 6W1 42 6W1 H10 H10 H 0 1 N N N -5.455 57.589 82.050 -1.839 1.040 -1.690 H10 6W1 43 6W1 H11 H11 H 0 1 N N N -5.477 56.411 80.693 -1.237 2.191 -0.473 H11 6W1 44 6W1 H12 H12 H 0 1 N N N -6.853 57.542 80.923 -1.526 0.493 -0.025 H12 6W1 45 6W1 H13 H13 H 0 1 N N N -10.944 52.792 76.898 -4.601 -5.512 -0.397 H13 6W1 46 6W1 H14 H14 H 0 1 N N N -6.797 49.813 83.261 3.204 -4.242 0.384 H14 6W1 47 6W1 H15 H15 H 0 1 N N N -5.474 50.614 85.170 5.347 -3.046 0.567 H15 6W1 48 6W1 H16 H16 H 0 1 N N N -3.741 53.641 82.700 3.296 0.686 0.208 H16 6W1 49 6W1 H17 H17 H 0 1 N N N -5.063 52.840 80.782 1.153 -0.511 0.018 H17 6W1 50 6W1 H18 H18 H 0 1 N N N -2.221 53.724 84.451 5.165 1.293 -0.510 H18 6W1 51 6W1 H19 H19 H 0 1 N N N -3.704 54.648 84.867 4.976 1.359 1.259 H19 6W1 52 6W1 H20 H20 H 0 1 N N N -3.283 54.349 87.252 7.478 1.178 1.488 H20 6W1 53 6W1 H21 H21 H 0 1 N N N -2.168 52.442 87.849 8.745 0.612 -0.334 H21 6W1 54 6W1 H22 H22 H 0 1 N N N -1.365 52.304 86.249 7.264 0.540 -1.331 H22 6W1 55 6W1 H23 H23 H 0 1 N N N 0.389 52.957 87.458 7.606 2.637 -2.073 H23 6W1 56 6W1 H25 H25 H 0 1 N N N 0.564 54.768 86.175 9.127 3.412 0.336 H25 6W1 57 6W1 H26 H26 H 0 1 N N N 0.214 55.595 87.730 8.112 4.449 -0.716 H26 6W1 58 6W1 H27 H27 H 0 1 N N N -1.415 55.623 85.413 6.067 3.454 0.091 H27 6W1 59 6W1 H28 H28 H 0 1 N N N -1.903 56.137 87.063 7.065 3.482 1.582 H28 6W1 60 # 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 6W1 C5 C6 DOUB Y N 1 6W1 C5 C4 SING Y N 2 6W1 C6 C7 SING Y N 3 6W1 C4 C3 DOUB Y N 4 6W1 C7 C8 DOUB Y N 5 6W1 C3 C8 SING Y N 6 6W1 C3 N1 SING N N 7 6W1 C8 C9 SING N N 8 6W1 O C2 DOUB N N 9 6W1 N1 C2 SING N N 10 6W1 C2 C1 SING N N 11 6W1 O1 C9 SING N N 12 6W1 O1 C10 SING N N 13 6W1 C N SING N N 14 6W1 C11 C10 DOUB Y N 15 6W1 C11 C12 SING Y N 16 6W1 C10 C20 SING Y N 17 6W1 C1 N SING Y N 18 6W1 C1 C21 DOUB Y N 19 6W1 N C25 SING Y N 20 6W1 C12 C13 DOUB Y N 21 6W1 C20 C19 DOUB Y N 22 6W1 C21 C22 SING Y N 23 6W1 C25 C22 DOUB Y N 24 6W1 C25 C24 SING Y N 25 6W1 C13 C19 SING Y N 26 6W1 C13 O2 SING N N 27 6W1 C22 S SING Y N 28 6W1 C24 C23 DOUB Y N 29 6W1 C14 O2 SING N N 30 6W1 C14 C15 SING N N 31 6W1 C23 S SING Y N 32 6W1 C16 C15 SING N N 33 6W1 C16 C17 SING N N 34 6W1 C15 C18 SING N N 35 6W1 C17 N2 SING N N 36 6W1 C18 N2 SING N N 37 6W1 N1 H1 SING N N 38 6W1 C4 H2 SING N N 39 6W1 C6 H3 SING N N 40 6W1 C7 H4 SING N N 41 6W1 C9 H5 SING N N 42 6W1 C9 H6 SING N N 43 6W1 C21 H7 SING N N 44 6W1 C24 H8 SING N N 45 6W1 C23 H9 SING N N 46 6W1 C H10 SING N N 47 6W1 C H11 SING N N 48 6W1 C H12 SING N N 49 6W1 C5 H13 SING N N 50 6W1 C20 H14 SING N N 51 6W1 C19 H15 SING N N 52 6W1 C12 H16 SING N N 53 6W1 C11 H17 SING N N 54 6W1 C14 H18 SING N N 55 6W1 C14 H19 SING N N 56 6W1 C15 H20 SING N N 57 6W1 C18 H21 SING N N 58 6W1 C18 H22 SING N N 59 6W1 N2 H23 SING N N 60 6W1 C17 H25 SING N N 61 6W1 C17 H26 SING N N 62 6W1 C16 H27 SING N N 63 6W1 C16 H28 SING N N 64 # 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 6W1 InChI InChI 1.03 "InChI=1S/C26H27N3O3S/c1-29-23-11-13-33-25(23)14-24(29)26(30)28-22-5-3-2-4-19(22)17-32-21-8-6-20(7-9-21)31-16-18-10-12-27-15-18/h2-9,11,13-14,18,27H,10,12,15-17H2,1H3,(H,28,30)/t18-/m1/s1" 6W1 InChIKey InChI 1.03 OAZVHMYGOGQYLZ-GOSISDBHSA-N 6W1 SMILES_CANONICAL CACTVS 3.385 "Cn1c(cc2sccc12)C(=O)Nc3ccccc3COc4ccc(OC[C@@H]5CCNC5)cc4" 6W1 SMILES CACTVS 3.385 "Cn1c(cc2sccc12)C(=O)Nc3ccccc3COc4ccc(OC[CH]5CCNC5)cc4" 6W1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cn1c2ccsc2cc1C(=O)Nc3ccccc3COc4ccc(cc4)OC[C@@H]5CCNC5" 6W1 SMILES "OpenEye OEToolkits" 2.0.5 "Cn1c2ccsc2cc1C(=O)Nc3ccccc3COc4ccc(cc4)OCC5CCNC5" # 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 6W1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-methyl-~{N}-[2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-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 6W1 "Create component" 2016-07-08 EBI 6W1 "Initial release" 2017-02-22 RCSB #