data_N4K # _chem_comp.id N4K _chem_comp.name "5-[4-cyclobutyl-1-[2-(4-piperidin-4-yloxyphenoxy)ethyl]imidazol-2-yl]-4-methyl-thieno[3,2-b]pyrrole" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H32 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-11 _chem_comp.pdbx_modified_date 2020-05-29 _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 476.634 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N4K _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 6TE1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 N4K C13 C1 C 0 1 N N N 9.469 -51.065 -36.804 1.785 0.772 -1.908 C13 N4K 1 N4K C14 C2 C 0 1 N N N 8.283 -50.209 -37.253 0.372 0.713 -1.324 C14 N4K 2 N4K C22 C3 C 0 1 N N N 3.784 -53.115 -31.755 -6.252 1.682 0.800 C22 N4K 3 N4K C23 C4 C 0 1 N N N 3.133 -54.293 -31.051 -6.644 1.827 2.272 C23 N4K 4 N4K C30 C5 C 0 1 Y N N 7.800 -54.158 -33.841 2.338 -3.168 -0.097 C30 N4K 5 N4K C31 C6 C 0 1 Y N N 6.963 -54.970 -34.613 3.336 -3.224 0.854 C31 N4K 6 N4K C33 C7 C 0 1 Y N N 6.217 -55.387 -32.339 2.789 -5.466 0.818 C33 N4K 7 N4K C01 C8 C 0 1 N N N 6.655 -55.476 -37.012 4.883 -1.522 1.941 C01 N4K 8 N4K C03 C9 C 0 1 Y N N 8.321 -53.916 -36.001 3.113 -1.087 0.189 C03 N4K 9 N4K C04 C10 C 0 1 Y N N 8.991 -53.474 -37.300 3.316 0.365 0.064 C04 N4K 10 N4K C06 C11 C 0 1 Y N N 9.801 -53.571 -39.292 4.033 2.377 0.419 C06 N4K 11 N4K C07 C12 C 0 1 N N N 10.227 -54.079 -40.663 4.778 3.535 1.031 C07 N4K 12 N4K C08 C13 C 0 1 N N N 11.699 -54.446 -40.807 6.083 3.885 0.297 C08 N4K 13 N4K C09 C14 C 0 1 N N N 11.291 -55.672 -41.626 5.720 5.363 0.519 C09 N4K 14 N4K C10 C15 C 0 1 N N N 9.866 -55.489 -41.132 4.251 4.910 0.589 C10 N4K 15 N4K C11 C16 C 0 1 Y N N 9.968 -52.312 -38.826 3.187 2.450 -0.627 C11 N4K 16 N4K C16 C17 C 0 1 Y N N 6.298 -51.167 -36.381 -1.870 0.313 -2.010 C16 N4K 17 N4K C17 C18 C 0 1 Y N N 5.123 -51.890 -36.526 -2.250 0.524 -0.693 C17 N4K 18 N4K C18 C19 C 0 1 Y N N 4.226 -52.004 -35.481 -3.581 0.437 -0.336 C18 N4K 19 N4K C19 C20 C 0 1 Y N N 4.510 -51.384 -34.281 -4.538 0.140 -1.294 C19 N4K 20 N4K C21 C21 C 0 1 N N N 3.100 -52.738 -33.004 -6.159 0.196 0.446 C21 N4K 21 N4K C25 C22 C 0 1 N N N 0.984 -53.796 -32.087 -7.858 -0.270 2.215 C25 N4K 22 N4K C26 C23 C 0 1 N N N 1.617 -52.652 -32.877 -7.502 -0.477 0.741 C26 N4K 23 N4K C27 C24 C 0 1 Y N N 5.678 -50.656 -34.134 -4.159 -0.070 -2.612 C27 N4K 24 N4K C28 C25 C 0 1 Y N N 6.573 -50.543 -35.179 -2.827 0.015 -2.968 C28 N4K 25 N4K C29 C26 C 0 1 Y N N 8.650 -53.504 -34.702 2.203 -1.823 -0.504 C29 N4K 26 N4K C32 C27 C 0 1 Y N N 5.983 -55.734 -33.703 3.558 -4.518 1.339 C32 N4K 27 N4K N02 N1 N 0 1 Y N N 7.302 -54.801 -35.905 3.813 -1.925 1.026 N02 N4K 28 N4K N05 N2 N 0 1 Y N N 9.206 -54.275 -38.353 4.099 1.103 0.824 N05 N4K 29 N4K N12 N3 N 0 1 Y N N 9.479 -52.266 -37.615 2.728 1.179 -0.863 N12 N4K 30 N4K N24 N4 N 0 1 N N N 1.695 -54.035 -30.814 -7.936 1.168 2.504 N24 N4K 31 N4K O15 O1 O 0 1 N N N 7.191 -51.064 -37.455 -0.560 0.403 -2.363 O15 N4K 32 N4K O20 O2 O 0 1 N N N 3.608 -51.458 -33.220 -5.849 0.054 -0.942 O20 N4K 33 N4K S34 S1 S 0 1 Y N N 7.427 -54.326 -32.263 1.687 -4.781 -0.365 S34 N4K 34 N4K H1 H1 H 0 1 N N N 9.358 -51.331 -35.742 2.063 -0.212 -2.286 H1 N4K 35 N4K H2 H2 H 0 1 N N N 10.407 -50.509 -36.947 1.812 1.495 -2.723 H2 N4K 36 N4K H3 H3 H 0 1 N N N 8.530 -49.689 -38.190 0.328 -0.058 -0.555 H3 N4K 37 N4K H4 H4 H 0 1 N N N 8.040 -49.469 -36.476 0.119 1.679 -0.886 H4 N4K 38 N4K H5 H5 H 0 1 N N N 4.825 -53.381 -31.992 -7.007 2.159 0.174 H5 N4K 39 N4K H6 H6 H 0 1 N N N 3.772 -52.251 -31.075 -5.286 2.159 0.632 H6 N4K 40 N4K H7 H7 H 0 1 N N N 3.240 -55.191 -31.677 -5.882 1.362 2.898 H7 N4K 41 N4K H8 H8 H 0 1 N N N 3.634 -54.458 -30.085 -6.726 2.884 2.524 H8 N4K 42 N4K H9 H9 H 0 1 N N N 5.670 -55.774 -31.492 2.835 -6.512 1.084 H9 N4K 43 N4K H10 H10 H 0 1 N N N 5.862 -56.135 -36.628 4.461 -1.309 2.923 H10 N4K 44 N4K H11 H11 H 0 1 N N N 6.215 -54.730 -37.690 5.612 -2.328 2.025 H11 N4K 45 N4K H12 H12 H 0 1 N N N 7.397 -56.076 -37.559 5.374 -0.628 1.555 H12 N4K 46 N4K H13 H13 H 0 1 N N N 9.948 -53.347 -41.435 4.897 3.440 2.111 H13 N4K 47 N4K H14 H14 H 0 1 N N N 12.201 -54.683 -39.857 6.981 3.571 0.830 H14 N4K 48 N4K H15 H15 H 0 1 N N N 12.297 -53.709 -41.363 6.088 3.588 -0.752 H15 N4K 49 N4K H16 H16 H 0 1 N N N 11.766 -56.611 -41.304 6.098 5.767 1.459 H16 N4K 50 N4K H17 H17 H 0 1 N N N 11.413 -55.553 -42.713 5.941 6.001 -0.336 H17 N4K 51 N4K H18 H18 H 0 1 N N N 9.105 -55.520 -41.926 3.752 4.895 -0.380 H18 N4K 52 N4K H19 H19 H 0 1 N N N 9.578 -56.174 -40.321 3.671 5.425 1.355 H19 N4K 53 N4K H20 H20 H 0 1 N N N 10.424 -51.491 -39.360 2.921 3.340 -1.177 H20 N4K 54 N4K H21 H21 H 0 1 N N N 4.906 -52.370 -37.469 -1.504 0.755 0.054 H21 N4K 55 N4K H22 H22 H 0 1 N N N 3.315 -52.571 -35.602 -3.877 0.601 0.690 H22 N4K 56 N4K H23 H23 H 0 1 N N N 3.373 -53.427 -33.816 -5.378 -0.273 1.044 H23 N4K 57 N4K H24 H24 H 0 1 N N N -0.064 -53.542 -31.869 -8.821 -0.735 2.426 H24 N4K 58 N4K H25 H25 H 0 1 N N N 1.021 -54.713 -32.694 -7.090 -0.724 2.841 H25 N4K 59 N4K H26 H26 H 0 1 N N N 1.369 -51.707 -32.372 -8.276 -0.034 0.114 H26 N4K 60 N4K H27 H27 H 0 1 N N N 1.185 -52.652 -33.888 -7.429 -1.544 0.531 H27 N4K 61 N4K H28 H28 H 0 1 N N N 5.891 -50.172 -33.193 -4.904 -0.301 -3.358 H28 N4K 62 N4K H29 H29 H 0 1 N N N 7.481 -49.971 -35.058 -2.531 -0.149 -3.994 H29 N4K 63 N4K H30 H30 H 0 1 N N N 9.426 -52.804 -34.429 1.506 -1.447 -1.239 H30 N4K 64 N4K H31 H31 H 0 1 N N N 5.231 -56.429 -34.046 4.306 -4.731 2.088 H31 N4K 65 N4K H32 H32 H 0 1 N N N 1.599 -53.229 -30.229 -8.667 1.606 1.964 H32 N4K 66 # # 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 N4K C09 C10 SING N N 1 N4K C09 C08 SING N N 2 N4K C10 C07 SING N N 3 N4K C08 C07 SING N N 4 N4K C07 C06 SING N N 5 N4K C06 C11 DOUB Y N 6 N4K C06 N05 SING Y N 7 N4K C11 N12 SING Y N 8 N4K N05 C04 DOUB Y N 9 N4K N12 C04 SING Y N 10 N4K N12 C13 SING N N 11 N4K O15 C14 SING N N 12 N4K O15 C16 SING N N 13 N4K C04 C03 SING N N 14 N4K C14 C13 SING N N 15 N4K C01 N02 SING N N 16 N4K C17 C16 DOUB Y N 17 N4K C17 C18 SING Y N 18 N4K C16 C28 SING Y N 19 N4K C03 N02 SING Y N 20 N4K C03 C29 DOUB Y N 21 N4K N02 C31 SING Y N 22 N4K C18 C19 DOUB Y N 23 N4K C28 C27 DOUB Y N 24 N4K C29 C30 SING Y N 25 N4K C31 C30 DOUB Y N 26 N4K C31 C32 SING Y N 27 N4K C19 C27 SING Y N 28 N4K C19 O20 SING N N 29 N4K C30 S34 SING Y N 30 N4K C32 C33 DOUB Y N 31 N4K O20 C21 SING N N 32 N4K C21 C26 SING N N 33 N4K C21 C22 SING N N 34 N4K C26 C25 SING N N 35 N4K C33 S34 SING Y N 36 N4K C25 N24 SING N N 37 N4K C22 C23 SING N N 38 N4K C23 N24 SING N N 39 N4K C13 H1 SING N N 40 N4K C13 H2 SING N N 41 N4K C14 H3 SING N N 42 N4K C14 H4 SING N N 43 N4K C22 H5 SING N N 44 N4K C22 H6 SING N N 45 N4K C23 H7 SING N N 46 N4K C23 H8 SING N N 47 N4K C33 H9 SING N N 48 N4K C01 H10 SING N N 49 N4K C01 H11 SING N N 50 N4K C01 H12 SING N N 51 N4K C07 H13 SING N N 52 N4K C08 H14 SING N N 53 N4K C08 H15 SING N N 54 N4K C09 H16 SING N N 55 N4K C09 H17 SING N N 56 N4K C10 H18 SING N N 57 N4K C10 H19 SING N N 58 N4K C11 H20 SING N N 59 N4K C17 H21 SING N N 60 N4K C18 H22 SING N N 61 N4K C21 H23 SING N N 62 N4K C25 H24 SING N N 63 N4K C25 H25 SING N N 64 N4K C26 H26 SING N N 65 N4K C26 H27 SING N N 66 N4K C27 H28 SING N N 67 N4K C28 H29 SING N N 68 N4K C29 H30 SING N N 69 N4K C32 H31 SING N N 70 N4K N24 H32 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 N4K InChI InChI 1.03 "InChI=1S/C27H32N4O2S/c1-30-24-11-16-34-26(24)17-25(30)27-29-23(19-3-2-4-19)18-31(27)14-15-32-20-5-7-21(8-6-20)33-22-9-12-28-13-10-22/h5-8,11,16-19,22,28H,2-4,9-10,12-15H2,1H3" N4K InChIKey InChI 1.03 NQNCYOLLDZOUKP-UHFFFAOYSA-N N4K SMILES_CANONICAL CACTVS 3.385 "Cn1c2ccsc2cc1c3nc(cn3CCOc4ccc(OC5CCNCC5)cc4)C6CCC6" N4K SMILES CACTVS 3.385 "Cn1c2ccsc2cc1c3nc(cn3CCOc4ccc(OC5CCNCC5)cc4)C6CCC6" N4K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c2ccsc2cc1c3nc(cn3CCOc4ccc(cc4)OC5CCNCC5)C6CCC6" N4K SMILES "OpenEye OEToolkits" 2.0.7 "Cn1c2ccsc2cc1c3nc(cn3CCOc4ccc(cc4)OC5CCNCC5)C6CCC6" # _pdbx_chem_comp_identifier.comp_id N4K _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "5-[4-cyclobutyl-1-[2-(4-piperidin-4-yloxyphenoxy)ethyl]imidazol-2-yl]-4-methyl-thieno[3,2-b]pyrrole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N4K "Create component" 2019-11-11 PDBE N4K "Initial release" 2020-06-03 RCSB ##