data_94H # _chem_comp.id 94H _chem_comp.name "~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-18 _chem_comp.pdbx_modified_date 2017-07-07 _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 362.448 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 94H _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 5NPK _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 94H C1 C1 C 0 1 Y N N 2.602 33.837 -5.277 6.822 -2.185 -0.235 C1 94H 1 94H C2 C2 C 0 1 Y N N 3.395 33.523 -4.166 5.915 -2.037 0.797 C2 94H 2 94H C3 C3 C 0 1 Y N N 1.522 32.986 -5.575 6.771 -1.340 -1.327 C3 94H 3 94H C4 C4 C 0 1 Y N N 4.869 24.421 1.744 -5.943 -2.302 -0.674 C4 94H 4 94H C5 C5 C 0 1 Y N N 5.089 25.292 0.715 -4.713 -1.757 -0.354 C5 94H 5 94H C6 C6 C 0 1 Y N N 3.111 32.404 -3.399 4.952 -1.047 0.734 C6 94H 6 94H C7 C7 C 0 1 Y N N 1.298 31.848 -4.827 5.812 -0.346 -1.387 C7 94H 7 94H C8 C8 C 0 1 Y N N 5.231 27.968 -1.633 -1.090 0.874 -0.172 C8 94H 8 94H C9 C9 C 0 1 Y N N 5.874 24.186 2.666 -7.051 -1.473 -0.762 C9 94H 9 94H C10 C10 C 0 1 Y N N 8.257 27.036 0.301 -4.111 1.777 0.300 C10 94H 10 94H C11 C11 C 0 1 Y N N 7.131 27.271 -2.602 -1.738 -0.809 1.266 C11 94H 11 94H C12 C12 C 0 1 Y N N 6.321 25.915 0.684 -4.642 -0.382 -0.130 C12 94H 12 94H C13 C13 C 0 1 Y N N 6.439 27.324 -1.427 -2.130 0.198 0.442 C13 94H 13 94H C14 C14 C 0 1 Y N N 6.966 26.805 -0.187 -3.556 0.545 0.220 C14 94H 14 94H C15 C15 C 0 1 Y N N 2.081 31.548 -3.749 4.898 -0.205 -0.361 C15 94H 15 94H C16 C16 C 0 1 Y N N 4.963 28.362 -2.922 0.141 0.393 0.165 C16 94H 16 94H C17 C17 C 0 1 Y N N 7.241 25.603 1.687 -5.807 0.399 -0.236 C17 94H 17 94H C18 C18 C 0 1 N N N 3.864 29.093 -3.487 1.418 0.915 -0.333 C18 94H 18 94H C19 C19 C 0 1 N N N 1.082 30.695 -1.694 4.291 2.063 0.437 C19 94H 19 94H C20 C20 C 0 1 N N R 1.825 30.321 -2.944 3.852 0.879 -0.426 C20 94H 20 94H N21 N1 N 0 1 Y N N 7.090 24.763 2.700 -6.962 -0.179 -0.542 N21 94H 21 94H N22 N2 N 0 1 Y N N 8.375 26.311 1.471 -5.451 1.699 0.030 N22 94H 22 94H N23 N3 N 0 1 N N N 3.050 29.670 -2.541 2.577 0.358 0.071 N23 94H 23 94H N24 N4 N 0 1 N N N -0.189 31.344 -2.020 3.220 3.068 0.469 N24 94H 24 94H O25 O1 O 0 1 N N N 3.681 29.179 -4.690 1.431 1.851 -1.111 O25 94H 25 94H S26 S1 S 0 1 Y N N 6.262 27.962 -3.903 -0.038 -0.947 1.287 S26 94H 26 94H H1 H1 H 0 1 N N N 2.813 34.704 -5.885 7.574 -2.959 -0.185 H1 94H 27 94H H2 H2 H 0 1 N N N 4.231 34.155 -3.906 5.957 -2.695 1.653 H2 94H 28 94H H3 H3 H 0 1 N N N 0.863 33.225 -6.396 7.481 -1.456 -2.133 H3 94H 29 94H H4 H4 H 0 1 N N N 3.917 23.919 1.837 -6.039 -3.361 -0.859 H4 94H 30 94H H5 H5 H 0 1 N N N 4.337 25.484 -0.036 -3.833 -2.379 -0.278 H5 94H 31 94H H6 H6 H 0 1 N N N 3.700 32.197 -2.518 4.243 -0.931 1.540 H6 94H 32 94H H7 H7 H 0 1 N N N 0.491 31.184 -5.098 5.773 0.315 -2.241 H7 94H 33 94H H8 H8 H 0 1 N N N 4.538 28.151 -0.825 -1.238 1.697 -0.854 H8 94H 34 94H H9 H9 H 0 1 N N N 5.660 23.464 3.440 -8.010 -1.900 -1.017 H9 94H 35 94H H10 H10 H 0 1 N N N 9.014 27.660 -0.150 -3.577 2.684 0.542 H10 94H 36 94H H11 H11 H 0 1 N N N 8.117 26.841 -2.699 -2.411 -1.441 1.826 H11 94H 37 94H H12 H12 H 0 1 N N N 0.883 29.786 -1.107 4.496 1.718 1.450 H12 94H 38 94H H13 H13 H 0 1 N N N 1.699 31.387 -1.101 5.193 2.507 0.015 H13 94H 39 94H H14 H14 H 0 1 N N N 1.209 29.625 -3.532 3.733 1.206 -1.459 H14 94H 40 94H H15 H15 H 0 1 N N N 9.177 26.309 2.068 -6.061 2.454 0.027 H15 94H 41 94H H16 H16 H 0 1 N N N 3.306 29.639 -1.575 2.566 -0.388 0.691 H16 94H 42 94H H17 H17 H 0 1 N N N -0.667 31.585 -1.175 2.355 2.665 0.797 H17 94H 43 94H H18 H18 H 0 1 N N N -0.013 32.173 -2.551 3.486 3.862 1.034 H18 94H 44 # 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 94H C3 C1 DOUB Y N 1 94H C3 C7 SING Y N 2 94H C1 C2 SING Y N 3 94H C7 C15 DOUB Y N 4 94H O25 C18 DOUB N N 5 94H C2 C6 DOUB Y N 6 94H S26 C16 SING Y N 7 94H S26 C11 SING Y N 8 94H C15 C6 SING Y N 9 94H C15 C20 SING N N 10 94H C18 C16 SING N N 11 94H C18 N23 SING N N 12 94H C20 N23 SING N N 13 94H C20 C19 SING N N 14 94H C16 C8 DOUB Y N 15 94H C11 C13 DOUB Y N 16 94H N24 C19 SING N N 17 94H C8 C13 SING Y N 18 94H C13 C14 SING N N 19 94H C14 C10 DOUB Y N 20 94H C14 C12 SING Y N 21 94H C10 N22 SING Y N 22 94H C12 C5 DOUB Y N 23 94H C12 C17 SING Y N 24 94H C5 C4 SING Y N 25 94H N22 C17 SING Y N 26 94H C17 N21 DOUB Y N 27 94H C4 C9 DOUB Y N 28 94H C9 N21 SING Y N 29 94H C1 H1 SING N N 30 94H C2 H2 SING N N 31 94H C3 H3 SING N N 32 94H C4 H4 SING N N 33 94H C5 H5 SING N N 34 94H C6 H6 SING N N 35 94H C7 H7 SING N N 36 94H C8 H8 SING N N 37 94H C9 H9 SING N N 38 94H C10 H10 SING N N 39 94H C11 H11 SING N N 40 94H C19 H12 SING N N 41 94H C19 H13 SING N N 42 94H C20 H14 SING N N 43 94H N22 H15 SING N N 44 94H N23 H16 SING N N 45 94H N24 H17 SING N N 46 94H N24 H18 SING N N 47 # 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 94H InChI InChI 1.03 "InChI=1S/C20H18N4OS/c21-10-17(13-5-2-1-3-6-13)24-20(25)18-9-14(12-26-18)16-11-23-19-15(16)7-4-8-22-19/h1-9,11-12,17H,10,21H2,(H,22,23)(H,24,25)/t17-/m0/s1" 94H InChIKey InChI 1.03 ZNBOMXQVNVLXCZ-KRWDZBQOSA-N 94H SMILES_CANONICAL CACTVS 3.385 "NC[C@H](NC(=O)c1scc(c1)c2c[nH]c3ncccc23)c4ccccc4" 94H SMILES CACTVS 3.385 "NC[CH](NC(=O)c1scc(c1)c2c[nH]c3ncccc23)c4ccccc4" 94H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[C@H](CN)NC(=O)c2cc(cs2)c3c[nH]c4c3cccn4" 94H SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(CN)NC(=O)c2cc(cs2)c3c[nH]c4c3cccn4" # 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 94H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)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 94H "Create component" 2017-04-18 EBI 94H "Initial release" 2017-07-12 RCSB #