data_AQE # _chem_comp.id AQE _chem_comp.name "2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 N5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-22 _chem_comp.pdbx_modified_date 2018-02-16 _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 353.484 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AQE _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 5OTE _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 AQE NAN N1 N 0 1 Y N N 15.657 1.098 24.809 -1.455 2.513 -1.138 NAN AQE 1 AQE CAM C1 C 0 1 Y N N 15.823 2.414 24.501 -0.558 3.474 -1.096 CAM AQE 2 AQE CAL C2 C 0 1 Y N N 15.473 3.275 25.488 0.056 3.646 0.077 CAL AQE 3 AQE SAK S1 S 0 1 Y N N 14.883 2.329 26.834 -0.584 2.463 1.216 SAK AQE 4 AQE CAJ C3 C 0 1 Y N N 15.239 0.813 26.055 -1.648 1.836 -0.041 CAJ AQE 5 AQE CAA C4 C 0 1 Y N N 14.875 -0.398 26.621 -2.604 0.724 0.123 CAA AQE 6 AQE CAE C5 C 0 1 Y N N 15.045 -0.858 27.956 -2.296 -0.715 0.086 CAE AQE 7 AQE CAB C6 C 0 1 Y N N 14.097 -1.286 25.992 -3.940 0.826 0.342 CAB AQE 8 AQE NAC N2 N 0 1 Y N N 13.834 -2.311 26.818 -4.486 -0.422 0.439 NAC AQE 9 AQE CAD C7 C 0 1 Y N N 14.347 -2.060 28.011 -3.513 -1.383 0.288 CAD AQE 10 AQE NAI N3 N 0 1 Y N N 14.279 -2.836 29.103 -3.543 -2.711 0.305 NAI AQE 11 AQE CAH C8 C 0 1 Y N N 14.918 -2.471 30.193 -2.455 -3.434 0.137 CAH AQE 12 AQE CAG C9 C 0 1 Y N N 15.626 -1.279 30.246 -1.219 -2.847 -0.066 CAG AQE 13 AQE CAF C10 C 0 1 Y N N 15.699 -0.443 29.110 -1.122 -1.459 -0.095 CAF AQE 14 AQE NAO N4 N 0 1 N N N 16.550 0.650 29.160 0.101 -0.830 -0.297 NAO AQE 15 AQE CAY C11 C 0 1 N N N 16.924 1.206 30.507 1.216 -1.735 0.014 CAY AQE 16 AQE CAP C12 C 0 1 N N N 17.587 0.730 28.080 0.206 -0.310 -1.666 CAP AQE 17 AQE CAQ C13 C 0 1 N N N 18.371 2.061 27.962 1.498 0.498 -1.810 CAQ AQE 18 AQE CAR C14 C 0 1 N N N 18.900 2.431 29.386 2.695 -0.402 -1.493 CAR AQE 19 AQE CAS C15 C 0 1 N N S 17.753 2.513 30.394 2.537 -0.969 -0.079 CAS AQE 20 AQE CAX C16 C 0 1 N N N 16.807 3.687 30.041 2.533 0.180 0.932 CAX AQE 21 AQE CAW C17 C 0 1 N N N 15.816 4.049 31.188 3.863 0.934 0.846 CAW AQE 22 AQE CAV C18 C 0 1 N N N 16.582 4.206 32.520 5.012 -0.044 1.107 CAV AQE 23 AQE CAU C19 C 0 1 N N N 17.520 3.011 32.806 4.944 -1.187 0.091 CAU AQE 24 AQE NAT N5 N 0 1 N N N 18.471 2.794 31.661 3.654 -1.876 0.213 NAT AQE 25 AQE H1 H1 H 0 1 N N N 16.203 2.746 23.546 -0.333 4.086 -1.956 H1 AQE 26 AQE H2 H2 H 0 1 N N N 15.546 4.352 25.449 0.816 4.384 0.291 H2 AQE 27 AQE H3 H3 H 0 1 N N N 13.737 -1.193 24.978 -4.488 1.753 0.427 H3 AQE 28 AQE H4 H4 H 0 1 N N N 13.328 -3.137 26.570 -5.426 -0.605 0.595 H4 AQE 29 AQE H5 H5 H 0 1 N N N 14.891 -3.111 31.063 -2.530 -4.511 0.159 H5 AQE 30 AQE H6 H6 H 0 1 N N N 16.123 -0.989 31.160 -0.340 -3.459 -0.201 H6 AQE 31 AQE H7 H7 H 0 1 N N N 16.003 1.418 31.070 1.094 -2.128 1.023 H7 AQE 32 AQE H8 H8 H 0 1 N N N 17.519 0.455 31.047 1.224 -2.560 -0.698 H8 AQE 33 AQE H9 H9 H 0 1 N N N 17.081 0.556 27.119 0.218 -1.142 -2.371 H9 AQE 34 AQE H10 H10 H 0 1 N N N 18.318 -0.072 28.260 -0.649 0.332 -1.877 H10 AQE 35 AQE H11 H11 H 0 1 N N N 19.216 1.937 27.269 1.582 0.870 -2.830 H11 AQE 36 AQE H12 H12 H 0 1 N N N 17.706 2.855 27.592 1.480 1.338 -1.115 H12 AQE 37 AQE H13 H13 H 0 1 N N N 19.614 1.662 29.715 2.736 -1.221 -2.211 H13 AQE 38 AQE H14 H14 H 0 1 N N N 19.408 3.406 29.339 3.615 0.180 -1.551 H14 AQE 39 AQE H15 H15 H 0 1 N N N 17.419 4.573 29.817 1.713 0.862 0.704 H15 AQE 40 AQE H16 H16 H 0 1 N N N 16.224 3.409 29.151 2.405 -0.221 1.937 H16 AQE 41 AQE H17 H17 H 0 1 N N N 15.309 4.995 30.946 3.972 1.367 -0.148 H17 AQE 42 AQE H18 H18 H 0 1 N N N 15.069 3.248 31.290 3.882 1.726 1.594 H18 AQE 43 AQE H19 H19 H 0 1 N N N 17.185 5.125 32.474 5.964 0.477 1.006 H19 AQE 44 AQE H20 H20 H 0 1 N N N 15.853 4.286 33.339 4.923 -0.449 2.116 H20 AQE 45 AQE H21 H21 H 0 1 N N N 16.915 2.104 32.949 5.047 -0.783 -0.916 H21 AQE 46 AQE H22 H22 H 0 1 N N N 18.097 3.216 33.720 5.752 -1.892 0.284 H22 AQE 47 AQE H23 H23 H 0 1 N N N 19.064 2.018 31.876 3.551 -2.293 1.126 H23 AQE 48 # 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 AQE CAM NAN SING Y N 1 AQE CAM CAL DOUB Y N 2 AQE NAN CAJ DOUB Y N 3 AQE CAL SAK SING Y N 4 AQE CAB CAA DOUB Y N 5 AQE CAB NAC SING Y N 6 AQE CAJ CAA SING N N 7 AQE CAJ SAK SING Y N 8 AQE CAA CAE SING Y N 9 AQE NAC CAD SING Y N 10 AQE CAE CAD DOUB Y N 11 AQE CAE CAF SING Y N 12 AQE CAQ CAP SING N N 13 AQE CAQ CAR SING N N 14 AQE CAD NAI SING Y N 15 AQE CAP NAO SING N N 16 AQE NAI CAH DOUB Y N 17 AQE CAF NAO SING N N 18 AQE CAF CAG DOUB Y N 19 AQE NAO CAY SING N N 20 AQE CAR CAS SING N N 21 AQE CAX CAS SING N N 22 AQE CAX CAW SING N N 23 AQE CAH CAG SING Y N 24 AQE CAS CAY SING N N 25 AQE CAS NAT SING N N 26 AQE CAW CAV SING N N 27 AQE NAT CAU SING N N 28 AQE CAV CAU SING N N 29 AQE CAM H1 SING N N 30 AQE CAL H2 SING N N 31 AQE CAB H3 SING N N 32 AQE NAC H4 SING N N 33 AQE CAH H5 SING N N 34 AQE CAG H6 SING N N 35 AQE CAY H7 SING N N 36 AQE CAY H8 SING N N 37 AQE CAP H9 SING N N 38 AQE CAP H10 SING N N 39 AQE CAQ H11 SING N N 40 AQE CAQ H12 SING N N 41 AQE CAR H13 SING N N 42 AQE CAR H14 SING N N 43 AQE CAX H15 SING N N 44 AQE CAX H16 SING N N 45 AQE CAW H17 SING N N 46 AQE CAW H18 SING N N 47 AQE CAV H19 SING N N 48 AQE CAV H20 SING N N 49 AQE CAU H21 SING N N 50 AQE CAU H22 SING N N 51 AQE NAT H23 SING N N 52 # 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 AQE InChI InChI 1.03 "InChI=1S/C19H23N5S/c1-2-7-23-19(5-1)6-3-10-24(13-19)15-4-8-20-17-16(15)14(12-22-17)18-21-9-11-25-18/h4,8-9,11-12,23H,1-3,5-7,10,13H2,(H,20,22)/t19-/m0/s1" AQE InChIKey InChI 1.03 AZYKATVQZWSITP-IBGZPJMESA-N AQE SMILES_CANONICAL CACTVS 3.385 "C1CC[C@@]2(CCCN(C2)c3ccnc4[nH]cc(c5sccn5)c34)NC1" AQE SMILES CACTVS 3.385 "C1CC[C]2(CCCN(C2)c3ccnc4[nH]cc(c5sccn5)c34)NC1" AQE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnc2c(c1N3CCC[C@]4(C3)CCCCN4)c(c[nH]2)c5nccs5" AQE SMILES "OpenEye OEToolkits" 2.0.6 "c1cnc2c(c1N3CCCC4(C3)CCCCN4)c(c[nH]2)c5nccs5" # 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 AQE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AQE "Create component" 2017-08-22 EBI AQE "Initial release" 2018-02-21 RCSB #