data_6U2 # _chem_comp.id 6U2 _chem_comp.name "2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H30 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-23 _chem_comp.pdbx_modified_date 2017-06-23 _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 490.620 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6U2 _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 5KKT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 6U2 C1 C1 C 0 1 N N N -1.400 128.854 34.357 -11.790 2.994 0.892 C1 6U2 1 6U2 C3 C2 C 0 1 N N N -0.491 129.339 32.147 -10.506 1.891 -0.840 C3 6U2 2 6U2 C4 C3 C 0 1 N N N 0.586 130.141 31.396 -9.579 0.707 -1.125 C4 6U2 3 6U2 C6 C4 C 0 1 N N N 0.502 131.893 33.168 -8.699 0.853 1.125 C6 6U2 4 6U2 C7 C5 C 0 1 N N N -0.562 131.072 33.916 -9.626 2.037 1.410 C7 6U2 5 6U2 C8 C6 C 0 1 N N N 1.554 132.317 31.044 -7.415 -0.249 -0.607 C8 6U2 6 6U2 C9 C7 C 0 1 N N N 1.029 133.663 30.572 -6.076 0.046 0.071 C9 6U2 7 6U2 C10 C8 C 0 1 N N N 1.660 133.933 29.227 -5.086 -1.078 -0.242 C10 6U2 8 6U2 C12 C9 C 0 1 Y N N 2.123 136.021 28.164 -2.840 -1.709 0.212 C12 6U2 9 6U2 C13 C10 C 0 1 Y N N 3.052 137.019 27.885 -3.062 -2.841 -0.559 C13 6U2 10 6U2 N2 N1 N 0 1 N N N -0.413 129.636 33.600 -10.840 1.914 0.591 N2 6U2 11 6U2 N5 N2 N 0 1 N N N 0.478 131.585 31.717 -8.365 0.830 -0.306 N5 6U2 12 6U2 O11 O1 O 0 1 N N N 2.285 135.227 29.266 -3.836 -0.802 0.391 O11 6U2 13 6U2 C14 C11 C 0 1 Y N N 2.857 137.847 26.784 -2.048 -3.762 -0.739 C14 6U2 14 6U2 C15 C12 C 0 1 Y N N 1.775 137.657 25.928 -0.813 -3.556 -0.153 C15 6U2 15 6U2 C16 C13 C 0 1 Y N N 0.869 136.635 26.179 -0.589 -2.429 0.615 C16 6U2 16 6U2 C17 C14 C 0 1 Y N N 1.033 135.841 27.303 -1.601 -1.507 0.803 C17 6U2 17 6U2 C18 C15 C 0 1 N N N -0.336 136.427 25.290 0.758 -2.207 1.253 C18 6U2 18 6U2 C19 C16 C 0 1 N N N 0.043 135.595 24.103 1.640 -1.431 0.308 C19 6U2 19 6U2 O20 O2 O 0 1 N N N 0.248 134.408 24.267 1.215 -1.091 -0.776 O20 6U2 20 6U2 N21 N3 N 0 1 N N N 0.151 136.197 22.893 2.899 -1.114 0.668 N21 6U2 21 6U2 C22 C17 C 0 1 Y N N 0.546 135.539 21.718 3.712 -0.398 -0.203 C22 6U2 22 6U2 N23 N4 N 0 1 Y N N 0.679 136.132 20.560 4.932 -0.046 0.047 N23 6U2 23 6U2 C24 C18 C 0 1 Y N N 1.092 135.394 19.537 5.566 0.636 -0.899 C24 6U2 24 6U2 C25 C19 C 0 1 Y N N 1.352 134.116 19.885 4.828 0.863 -2.002 C25 6U2 25 6U2 S26 S1 S 0 1 Y N N 1.044 133.904 21.606 3.243 0.135 -1.758 S26 6U2 26 6U2 C27 C20 C 0 1 Y N N 1.239 135.910 18.142 6.964 1.110 -0.752 C27 6U2 27 6U2 C28 C21 C 0 1 Y N N 1.810 135.263 17.091 7.680 1.812 -1.662 C28 6U2 28 6U2 N29 N5 N 0 1 Y N N 1.765 136.033 15.966 8.931 2.068 -1.167 N29 6U2 29 6U2 C31 C22 C 0 1 Y N N 1.149 137.222 16.238 9.063 1.531 0.092 C31 6U2 30 6U2 C32 C23 C 0 1 Y N N 0.787 137.205 17.608 7.840 0.914 0.412 C32 6U2 31 6U2 C33 C24 C 0 1 Y N N 0.131 138.322 18.143 7.691 0.282 1.647 C33 6U2 32 6U2 C34 C25 C 0 1 Y N N -0.134 139.411 17.318 8.767 0.289 2.515 C34 6U2 33 6U2 C35 C26 C 0 1 Y N N 0.218 139.348 15.975 9.944 0.916 2.135 C35 6U2 34 6U2 N36 N6 N 0 1 Y N N 0.863 138.293 15.489 10.061 1.511 0.966 N36 6U2 35 6U2 H1 H1 H 0 1 N N N -1.317 129.096 35.427 -12.706 2.841 0.322 H1 6U2 36 6U2 H2 H2 H 0 1 N N N -2.412 129.100 34.003 -12.020 2.988 1.957 H2 6U2 37 6U2 H3 H3 H 0 1 N N N -1.210 127.781 34.208 -11.349 3.953 0.621 H3 6U2 38 6U2 H4 H4 H 0 1 N N N -1.485 129.619 31.769 -10.003 2.820 -1.111 H4 6U2 39 6U2 H5 H5 H 0 1 N N N -0.326 128.264 31.984 -11.419 1.788 -1.425 H5 6U2 40 6U2 H6 H6 H 0 1 N N N 0.453 130.000 30.313 -10.091 -0.223 -0.880 H6 6U2 41 6U2 H7 H7 H 0 1 N N N 1.581 129.778 31.693 -9.306 0.705 -2.181 H7 6U2 42 6U2 H8 H8 H 0 1 N N N 1.496 131.650 33.572 -7.786 0.957 1.710 H8 6U2 43 6U2 H9 H9 H 0 1 N N N 0.299 132.964 33.313 -9.201 -0.075 1.396 H9 6U2 44 6U2 H10 H10 H 0 1 N N N -0.440 131.220 34.999 -9.899 2.039 2.466 H10 6U2 45 6U2 H11 H11 H 0 1 N N N -1.563 131.410 33.610 -9.114 2.967 1.165 H11 6U2 46 6U2 H12 H12 H 0 1 N N N 1.908 131.737 30.179 -7.269 -0.314 -1.686 H12 6U2 47 6U2 H13 H13 H 0 1 N N N 2.387 132.473 31.746 -7.810 -1.195 -0.236 H13 6U2 48 6U2 H14 H14 H 0 1 N N N 1.310 134.450 31.287 -5.681 0.992 -0.300 H14 6U2 49 6U2 H15 H15 H 0 1 N N N -0.066 133.629 30.476 -6.221 0.112 1.150 H15 6U2 50 6U2 H16 H16 H 0 1 N N N 0.887 133.918 28.445 -5.481 -2.023 0.129 H16 6U2 51 6U2 H17 H17 H 0 1 N N N 2.415 133.163 29.010 -4.941 -1.143 -1.321 H17 6U2 52 6U2 H18 H18 H 0 1 N N N 3.917 137.150 28.518 -4.026 -3.003 -1.017 H18 6U2 53 6U2 H21 H21 H 0 1 N N N 3.555 138.648 26.590 -2.220 -4.644 -1.339 H21 6U2 54 6U2 H22 H22 H 0 1 N N N 1.641 138.302 25.072 -0.020 -4.275 -0.299 H22 6U2 55 6U2 H23 H23 H 0 1 N N N 0.308 135.070 27.519 -1.426 -0.627 1.403 H23 6U2 56 6U2 H24 H24 H 0 1 N N N -0.709 137.403 24.947 0.635 -1.645 2.178 H24 6U2 57 6U2 H25 H25 H 0 1 N N N -1.125 135.913 25.859 1.220 -3.170 1.471 H25 6U2 58 6U2 H26 H26 H 0 1 N N N -0.064 137.172 22.834 3.239 -1.386 1.535 H26 6U2 59 6U2 H27 H27 H 0 1 N N N 1.695 133.344 19.213 5.152 1.396 -2.884 H27 6U2 60 6U2 H28 H28 H 0 1 N N N 2.241 134.274 17.140 7.319 2.124 -2.631 H28 6U2 61 6U2 H30 H29 H 0 1 N N N 2.129 135.767 15.074 9.625 2.553 -1.639 H30 6U2 62 6U2 H29 H30 H 0 1 N N N -0.165 138.337 19.182 6.763 -0.199 1.917 H29 6U2 63 6U2 H31 H31 H 0 1 N N N -0.608 140.296 17.717 8.692 -0.189 3.480 H31 6U2 64 6U2 H32 H32 H 0 1 N N N -0.036 140.167 15.318 10.783 0.921 2.815 H32 6U2 65 # 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 6U2 N36 C35 DOUB Y N 1 6U2 N36 C31 SING Y N 2 6U2 N29 C31 SING Y N 3 6U2 N29 C28 SING Y N 4 6U2 C35 C34 SING Y N 5 6U2 C31 C32 DOUB Y N 6 6U2 C28 C27 DOUB Y N 7 6U2 C34 C33 DOUB Y N 8 6U2 C32 C27 SING Y N 9 6U2 C32 C33 SING Y N 10 6U2 C27 C24 SING N N 11 6U2 C24 C25 DOUB Y N 12 6U2 C24 N23 SING Y N 13 6U2 C25 S26 SING Y N 14 6U2 N23 C22 DOUB Y N 15 6U2 S26 C22 SING Y N 16 6U2 C22 N21 SING N N 17 6U2 N21 C19 SING N N 18 6U2 C19 O20 DOUB N N 19 6U2 C19 C18 SING N N 20 6U2 C18 C16 SING N N 21 6U2 C15 C16 DOUB Y N 22 6U2 C15 C14 SING Y N 23 6U2 C16 C17 SING Y N 24 6U2 C14 C13 DOUB Y N 25 6U2 C17 C12 DOUB Y N 26 6U2 C13 C12 SING Y N 27 6U2 C12 O11 SING N N 28 6U2 C10 O11 SING N N 29 6U2 C10 C9 SING N N 30 6U2 C9 C8 SING N N 31 6U2 C8 N5 SING N N 32 6U2 C4 N5 SING N N 33 6U2 C4 C3 SING N N 34 6U2 N5 C6 SING N N 35 6U2 C3 N2 SING N N 36 6U2 C6 C7 SING N N 37 6U2 N2 C7 SING N N 38 6U2 N2 C1 SING N N 39 6U2 C1 H1 SING N N 40 6U2 C1 H2 SING N N 41 6U2 C1 H3 SING N N 42 6U2 C3 H4 SING N N 43 6U2 C3 H5 SING N N 44 6U2 C4 H6 SING N N 45 6U2 C4 H7 SING N N 46 6U2 C6 H8 SING N N 47 6U2 C6 H9 SING N N 48 6U2 C7 H10 SING N N 49 6U2 C7 H11 SING N N 50 6U2 C8 H12 SING N N 51 6U2 C8 H13 SING N N 52 6U2 C9 H14 SING N N 53 6U2 C9 H15 SING N N 54 6U2 C10 H16 SING N N 55 6U2 C10 H17 SING N N 56 6U2 C13 H18 SING N N 57 6U2 C14 H21 SING N N 58 6U2 C15 H22 SING N N 59 6U2 C17 H23 SING N N 60 6U2 C18 H24 SING N N 61 6U2 C18 H25 SING N N 62 6U2 N21 H26 SING N N 63 6U2 C25 H27 SING N N 64 6U2 C28 H28 SING N N 65 6U2 N29 H30 SING N N 66 6U2 C33 H29 SING N N 67 6U2 C34 H31 SING N N 68 6U2 C35 H32 SING N N 69 # 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 6U2 InChI InChI 1.03 "InChI=1S/C26H30N6O2S/c1-31-10-12-32(13-11-31)9-4-14-34-20-6-2-5-19(15-20)16-24(33)30-26-29-23(18-35-26)22-17-28-25-21(22)7-3-8-27-25/h2-3,5-8,15,17-18H,4,9-14,16H2,1H3,(H,27,28)(H,29,30,33)" 6U2 InChIKey InChI 1.03 KWQRIWDMNAKJAF-UHFFFAOYSA-N 6U2 SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CCCOc2cccc(CC(=O)Nc3scc(n3)c4c[nH]c5ncccc45)c2)CC1" 6U2 SMILES CACTVS 3.385 "CN1CCN(CCCOc2cccc(CC(=O)Nc3scc(n3)c4c[nH]c5ncccc45)c2)CC1" 6U2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CN1CCN(CC1)CCCOc2cccc(c2)CC(=O)Nc3nc(cs3)c4c[nH]c5c4cccn5" 6U2 SMILES "OpenEye OEToolkits" 2.0.5 "CN1CCN(CC1)CCCOc2cccc(c2)CC(=O)Nc3nc(cs3)c4c[nH]c5c4cccn5" # 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 6U2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6U2 "Create component" 2016-06-23 RCSB 6U2 "Initial release" 2017-06-28 RCSB #