data_D4Q # _chem_comp.id D4Q _chem_comp.name "2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 F 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 2017-12-20 _chem_comp.pdbx_modified_date 2018-01-12 _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 370.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D4Q _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 6FC8 _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 D4Q C1 C1 C 0 1 Y N N -0.919 -2.116 38.785 4.562 0.044 0.103 C1 D4Q 1 D4Q C2 C2 C 0 1 Y N N -0.521 -1.361 39.889 3.349 -0.641 0.034 C2 D4Q 2 D4Q C3 C3 C 0 1 Y N N -1.281 -0.253 40.267 3.342 -2.037 0.004 C3 D4Q 3 D4Q C7 C4 C 0 1 Y N N 1.631 -2.651 40.358 0.870 -0.459 -0.072 C7 D4Q 4 D4Q C8 C5 C 0 1 Y N N 2.730 -2.667 41.283 -0.237 0.476 -0.101 C8 D4Q 5 D4Q C9 C6 C 0 1 Y N N 2.584 -1.683 42.278 0.198 1.803 -0.052 C9 D4Q 6 D4Q C10 C7 C 0 1 Y N N 3.569 -1.523 43.267 -0.771 2.837 -0.073 C10 D4Q 7 D4Q C11 C8 C 0 1 Y N N 4.661 -2.391 43.214 -2.119 2.497 -0.141 C11 D4Q 8 D4Q C12 C9 C 0 1 Y N N 3.869 -3.523 41.355 -1.634 0.235 -0.168 C12 D4Q 9 D4Q C13 C10 C 0 1 N N S 5.393 -5.035 40.113 -3.538 -1.327 -0.287 C13 D4Q 10 D4Q C14 C11 C 0 1 N N N 5.258 -6.360 39.372 -3.778 -2.693 -0.937 C14 D4Q 11 D4Q C15 C12 C 0 1 N N N 6.621 -6.883 38.920 -5.281 -2.985 -0.951 C15 D4Q 12 D4Q C16 C13 C 0 1 N N N 7.352 -5.831 38.095 -5.819 -2.939 0.481 C16 D4Q 13 D4Q O O1 O 0 1 N N N 2.353 0.254 44.306 0.822 4.536 0.035 O D4Q 14 D4Q C18 C14 C 0 1 N N N 3.424 -0.401 44.254 -0.359 4.249 -0.024 C18 D4Q 15 D4Q N3 N1 N 0 1 N N N 4.458 -0.120 45.043 -1.289 5.224 -0.045 N3 D4Q 16 D4Q S S1 S 0 1 Y N N 1.139 -0.768 42.045 1.952 1.857 0.026 S D4Q 17 D4Q C6 C15 C 0 1 Y N N 0.692 -1.714 40.645 2.075 0.108 -0.006 C6 D4Q 18 D4Q C4 C16 C 0 1 Y N N -2.403 0.058 39.530 4.536 -2.730 0.042 C4 D4Q 19 D4Q F F1 F 0 1 N N N -3.125 1.156 39.893 4.533 -4.081 0.013 F D4Q 20 D4Q C5 C17 C 0 1 Y N N -2.810 -0.658 38.434 5.738 -2.043 0.111 C5 D4Q 21 D4Q C C18 C 0 1 Y N N -2.057 -1.767 38.067 5.749 -0.660 0.135 C D4Q 22 D4Q N N2 N 0 1 Y N N 4.829 -3.347 42.289 -2.496 1.234 -0.185 N D4Q 23 D4Q N1 N3 N 0 1 N N N 4.081 -4.469 40.410 -2.098 -1.066 -0.217 N1 D4Q 24 D4Q C17 C19 C 0 1 N N N 6.184 -4.045 39.273 -4.126 -1.328 1.126 C17 D4Q 25 D4Q N2 N4 N 0 1 N N N 7.486 -4.572 38.858 -5.565 -1.612 1.058 N2 D4Q 26 D4Q H1 H1 H 0 1 N N N -0.339 -2.977 38.487 4.573 1.123 0.126 H1 D4Q 27 D4Q H2 H2 H 0 1 N N N -0.996 0.347 41.118 2.406 -2.573 -0.049 H2 D4Q 28 D4Q H3 H3 H 0 1 N N N 1.559 -3.321 39.514 0.729 -1.529 -0.097 H3 D4Q 29 D4Q H4 H4 H 0 1 N N N 5.424 -2.285 43.971 -2.865 3.277 -0.157 H4 D4Q 30 D4Q H5 H5 H 0 1 N N N 5.937 -5.212 41.053 -4.020 -0.552 -0.882 H5 D4Q 31 D4Q H6 H6 H 0 1 N N N 4.619 -6.213 38.489 -3.400 -2.682 -1.959 H6 D4Q 32 D4Q H7 H7 H 0 1 N N N 4.794 -7.100 40.041 -3.262 -3.464 -0.365 H7 D4Q 33 D4Q H8 H8 H 0 1 N N N 6.477 -7.786 38.309 -5.792 -2.235 -1.556 H8 D4Q 34 D4Q H9 H9 H 0 1 N N N 7.225 -7.132 39.805 -5.456 -3.974 -1.374 H9 D4Q 35 D4Q H10 H10 H 0 1 N N N 6.785 -5.636 37.173 -6.892 -3.132 0.473 H10 D4Q 36 D4Q H11 H11 H 0 1 N N N 8.354 -6.206 37.837 -5.318 -3.698 1.082 H11 D4Q 37 D4Q H12 H12 H 0 1 N N N 4.396 0.631 45.701 -2.230 4.995 -0.092 H12 D4Q 38 D4Q H13 H13 H 0 1 N N N 5.297 -0.660 44.978 -1.017 6.154 -0.012 H13 D4Q 39 D4Q H14 H14 H 0 1 N N N -3.687 -0.370 37.874 6.669 -2.589 0.141 H14 D4Q 40 D4Q H15 H15 H 0 1 N N N -2.358 -2.362 37.218 6.688 -0.130 0.188 H15 D4Q 41 D4Q H16 H16 H 0 1 N N N 3.753 -4.075 39.551 -1.471 -1.806 -0.205 H16 D4Q 42 D4Q H17 H17 H 0 1 N N N 6.346 -3.132 39.864 -3.633 -2.095 1.724 H17 D4Q 43 D4Q H18 H18 H 0 1 N N N 5.600 -3.801 38.373 -3.969 -0.352 1.585 H18 D4Q 44 D4Q H19 H19 H 0 1 N N N 8.040 -4.745 39.673 -6.051 -0.895 0.541 H19 D4Q 45 # 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 D4Q C C5 DOUB Y N 1 D4Q C C1 SING Y N 2 D4Q C16 N2 SING N N 3 D4Q C16 C15 SING N N 4 D4Q C5 C4 SING Y N 5 D4Q C1 C2 DOUB Y N 6 D4Q N2 C17 SING N N 7 D4Q C15 C14 SING N N 8 D4Q C17 C13 SING N N 9 D4Q C14 C13 SING N N 10 D4Q C4 F SING N N 11 D4Q C4 C3 DOUB Y N 12 D4Q C2 C3 SING Y N 13 D4Q C2 C6 SING N N 14 D4Q C13 N1 SING N N 15 D4Q C7 C6 DOUB Y N 16 D4Q C7 C8 SING Y N 17 D4Q N1 C12 SING N N 18 D4Q C6 S SING Y N 19 D4Q C8 C12 DOUB Y N 20 D4Q C8 C9 SING Y N 21 D4Q C12 N SING Y N 22 D4Q S C9 SING Y N 23 D4Q C9 C10 DOUB Y N 24 D4Q N C11 DOUB Y N 25 D4Q C11 C10 SING Y N 26 D4Q C10 C18 SING N N 27 D4Q C18 O DOUB N N 28 D4Q C18 N3 SING N N 29 D4Q C1 H1 SING N N 30 D4Q C3 H2 SING N N 31 D4Q C7 H3 SING N N 32 D4Q C11 H4 SING N N 33 D4Q C13 H5 SING N N 34 D4Q C14 H6 SING N N 35 D4Q C14 H7 SING N N 36 D4Q C15 H8 SING N N 37 D4Q C15 H9 SING N N 38 D4Q C16 H10 SING N N 39 D4Q C16 H11 SING N N 40 D4Q N3 H12 SING N N 41 D4Q N3 H13 SING N N 42 D4Q C5 H14 SING N N 43 D4Q C H15 SING N N 44 D4Q N1 H16 SING N N 45 D4Q C17 H17 SING N N 46 D4Q C17 H18 SING N N 47 D4Q N2 H19 SING N N 48 # 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 D4Q InChI InChI 1.03 "InChI=1S/C19H19FN4OS/c20-12-4-1-3-11(7-12)16-8-14-17(26-16)15(18(21)25)10-23-19(14)24-13-5-2-6-22-9-13/h1,3-4,7-8,10,13,22H,2,5-6,9H2,(H2,21,25)(H,23,24)/t13-/m0/s1" D4Q InChIKey InChI 1.03 YTDCGNUVVIXLSO-ZDUSSCGKSA-N D4Q SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4cccc(F)c4" D4Q SMILES CACTVS 3.385 "NC(=O)c1cnc(N[CH]2CCCNC2)c3cc(sc13)c4cccc(F)c4" D4Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)c2cc3c(s2)c(cnc3N[C@H]4CCCNC4)C(=O)N" D4Q SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)c2cc3c(s2)c(cnc3NC4CCCNC4)C(=O)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 D4Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-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 D4Q "Create component" 2017-12-20 EBI D4Q "Initial release" 2018-01-17 RCSB #