data_B5Z # _chem_comp.id B5Z _chem_comp.name "~{N}-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-19 _chem_comp.pdbx_modified_date 2018-08-24 _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 466.556 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B5Z _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 6EIJ _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 B5Z CAL C1 C 0 1 N N N 12.270 -19.145 49.361 -5.995 -5.472 0.610 CAL B5Z 1 B5Z CAM C2 C 0 1 N N N 11.442 -18.911 50.488 -6.421 -5.121 -0.817 CAM B5Z 2 B5Z CBF C3 C 0 1 N N N 11.849 -17.816 49.701 -6.508 -4.067 0.288 CBF B5Z 3 B5Z CAY C4 C 0 1 N N N 10.708 -17.070 48.955 -5.500 -2.947 0.262 CAY B5Z 4 B5Z OAB O1 O 0 1 N N N 10.630 -15.854 49.065 -4.332 -3.177 0.491 OAB B5Z 5 B5Z NAU N1 N 0 1 N N N 9.852 -17.792 48.210 -5.897 -1.689 -0.015 NAU B5Z 6 B5Z CBC C5 C 0 1 Y N N 8.824 -17.188 47.594 -4.971 -0.660 -0.040 CBC B5Z 7 B5Z NAQ N2 N 0 1 Y N N 8.344 -15.929 47.689 -5.248 0.572 -0.294 NAQ B5Z 8 B5Z SAW S1 S 0 1 Y N N 7.925 -17.993 46.616 -3.253 -0.850 0.280 SAW B5Z 9 B5Z CBE C6 C 0 1 Y N N 6.921 -16.866 46.243 -3.000 0.876 0.023 CBE B5Z 10 B5Z NAR N3 N 0 1 Y N N 5.884 -16.933 45.407 -1.896 1.612 0.080 NAR B5Z 11 B5Z CBD C7 C 0 1 Y N N 7.249 -15.739 46.908 -4.237 1.460 -0.279 CBD B5Z 12 B5Z CAG C8 C 0 1 Y N N 6.481 -14.651 46.704 -4.273 2.852 -0.521 CAG B5Z 13 B5Z CAF C9 C 0 1 Y N N 5.377 -14.694 45.831 -3.112 3.567 -0.453 CAF B5Z 14 B5Z CBB C10 C 0 1 Y N N 5.085 -15.893 45.155 -1.915 2.915 -0.149 CBB B5Z 15 B5Z CBA C11 C 0 1 Y N N 4.009 -16.109 44.276 -0.655 3.693 -0.074 CBA B5Z 16 B5Z CAH C12 C 0 1 Y N N 3.502 -17.423 44.144 0.543 3.053 0.236 CAH B5Z 17 B5Z CAE C13 C 0 1 Y N N 3.391 -15.080 43.553 -0.664 5.065 -0.319 CAE B5Z 18 B5Z CAC C14 C 0 1 Y N N 2.311 -15.374 42.711 0.510 5.787 -0.249 CAC B5Z 19 B5Z CAD C15 C 0 1 Y N N 1.826 -16.680 42.588 1.698 5.154 0.063 CAD B5Z 20 B5Z CAZ C16 C 0 1 Y N N 2.429 -17.720 43.305 1.718 3.786 0.305 CAZ B5Z 21 B5Z NAT N4 N 0 1 N N N 2.007 -18.998 43.219 2.924 3.147 0.617 NAT B5Z 22 B5Z CAX C17 C 0 1 N N N 2.138 -19.663 42.043 3.139 1.879 0.213 CAX B5Z 23 B5Z OAA O2 O 0 1 N N N 2.635 -19.126 41.052 2.329 1.323 -0.503 OAA B5Z 24 B5Z NAS N5 N 0 1 N N N 1.698 -20.940 41.964 4.252 1.228 0.604 NAS B5Z 25 B5Z CAI C18 C 0 1 N N N 1.873 -21.699 40.730 4.486 -0.150 0.165 CAI B5Z 26 B5Z CAN C19 C 0 1 N N N 0.832 -22.796 40.565 5.811 -0.652 0.744 CAN B5Z 27 B5Z NBG N6 N 0 1 N N N -0.490 -22.188 40.229 6.045 -2.034 0.305 NBG B5Z 28 B5Z CAO C20 C 0 1 N N N -1.552 -23.228 40.268 7.179 -2.630 1.025 CAO B5Z 29 B5Z CAJ C21 C 0 1 N N N -2.942 -22.682 39.831 7.351 -4.085 0.581 CAJ B5Z 30 B5Z OAV O3 O 0 1 N N N -2.811 -21.421 39.097 7.528 -4.128 -0.837 OAV B5Z 31 B5Z CAK C22 C 0 1 N N N -1.803 -21.578 38.131 6.441 -3.556 -1.571 CAK B5Z 32 B5Z CAP C23 C 0 1 N N N -0.504 -21.432 38.938 6.261 -2.095 -1.148 CAP B5Z 33 B5Z H1 H1 H 0 1 N N N 13.319 -19.444 49.499 -6.649 -6.128 1.184 H1 B5Z 34 B5Z H2 H2 H 0 1 N N N 11.861 -19.643 48.469 -4.928 -5.586 0.803 H2 B5Z 35 B5Z H3 H3 H 0 1 N N N 10.391 -19.236 50.472 -5.635 -5.005 -1.563 H3 B5Z 36 B5Z H4 H4 H 0 1 N N N 11.849 -19.038 51.502 -7.356 -5.547 -1.181 H4 B5Z 37 B5Z H5 H5 H 0 1 N N N 12.617 -17.154 50.128 -7.500 -3.798 0.651 H5 B5Z 38 B5Z H6 H6 H 0 1 N N N 6.716 -13.731 47.218 -5.206 3.343 -0.757 H6 B5Z 39 B5Z H8 H8 H 0 1 N N N 4.763 -13.818 45.682 -3.119 4.631 -0.635 H8 B5Z 40 B5Z H9 H9 H 0 1 N N N 3.960 -18.220 44.710 0.556 1.989 0.424 H9 B5Z 41 B5Z H10 H10 H 0 1 N N N 3.746 -14.064 43.645 -1.590 5.564 -0.564 H10 B5Z 42 B5Z H11 H11 H 0 1 N N N 1.845 -14.579 42.147 0.501 6.851 -0.440 H11 B5Z 43 B5Z H12 H12 H 0 1 N N N 0.987 -16.886 41.940 2.614 5.723 0.116 H12 B5Z 44 B5Z H13 H13 H 0 1 N N N 1.602 -19.451 44.013 3.605 3.617 1.123 H13 B5Z 45 B5Z H14 H14 H 0 1 N N N 1.252 -21.364 42.752 4.899 1.672 1.175 H14 B5Z 46 B5Z H15 H15 H 0 1 N N N 1.795 -21.008 39.878 3.673 -0.786 0.515 H15 B5Z 47 B5Z H16 H16 H 0 1 N N N 2.872 -22.160 40.738 4.530 -0.183 -0.923 H16 B5Z 48 B5Z H17 H17 H 0 1 N N N 1.140 -23.473 39.755 6.624 -0.016 0.394 H17 B5Z 49 B5Z H18 H18 H 0 1 N N N 0.746 -23.363 41.504 5.767 -0.619 1.833 H18 B5Z 50 B5Z H20 H20 H 0 1 N N N -1.267 -24.048 39.592 8.088 -2.072 0.800 H20 B5Z 51 B5Z H21 H21 H 0 1 N N N -1.632 -23.612 41.296 6.987 -2.598 2.098 H21 B5Z 52 B5Z H22 H22 H 0 1 N N N -3.431 -23.424 39.183 8.225 -4.515 1.070 H22 B5Z 53 B5Z H23 H23 H 0 1 N N N -3.558 -22.513 40.726 6.463 -4.656 0.854 H23 B5Z 54 B5Z H24 H24 H 0 1 N N N -1.863 -22.570 37.659 6.658 -3.602 -2.638 H24 B5Z 55 B5Z H25 H25 H 0 1 N N N -1.875 -20.799 37.358 5.527 -4.111 -1.360 H25 B5Z 56 B5Z H26 H26 H 0 1 N N N -0.356 -20.365 39.162 5.398 -1.671 -1.662 H26 B5Z 57 B5Z H27 H27 H 0 1 N N N 0.329 -21.795 38.318 7.155 -1.528 -1.408 H27 B5Z 58 B5Z H7 H7 H 0 1 N N N 9.982 -18.779 48.115 -6.832 -1.505 -0.199 H7 B5Z 59 # 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 B5Z CAL CAM SING N N 1 B5Z CAL CBF SING N N 2 B5Z CAM CBF SING N N 3 B5Z CBF CAY SING N N 4 B5Z CAY OAB DOUB N N 5 B5Z CAY NAU SING N N 6 B5Z NAU CBC SING N N 7 B5Z CBC NAQ DOUB Y N 8 B5Z CBC SAW SING Y N 9 B5Z NAQ CBD SING Y N 10 B5Z SAW CBE SING Y N 11 B5Z CBE NAR DOUB Y N 12 B5Z CBE CBD SING Y N 13 B5Z NAR CBB SING Y N 14 B5Z CBD CAG DOUB Y N 15 B5Z CAG CAF SING Y N 16 B5Z CAF CBB DOUB Y N 17 B5Z CBB CBA SING N N 18 B5Z CBA CAH DOUB Y N 19 B5Z CBA CAE SING Y N 20 B5Z CAH CAZ SING Y N 21 B5Z CAE CAC DOUB Y N 22 B5Z CAC CAD SING Y N 23 B5Z CAD CAZ DOUB Y N 24 B5Z CAZ NAT SING N N 25 B5Z NAT CAX SING N N 26 B5Z CAX OAA DOUB N N 27 B5Z CAX NAS SING N N 28 B5Z NAS CAI SING N N 29 B5Z CAI CAN SING N N 30 B5Z CAN NBG SING N N 31 B5Z NBG CAO SING N N 32 B5Z NBG CAP SING N N 33 B5Z CAO CAJ SING N N 34 B5Z CAJ OAV SING N N 35 B5Z OAV CAK SING N N 36 B5Z CAK CAP SING N N 37 B5Z CAL H1 SING N N 38 B5Z CAL H2 SING N N 39 B5Z CAM H3 SING N N 40 B5Z CAM H4 SING N N 41 B5Z CBF H5 SING N N 42 B5Z CAG H6 SING N N 43 B5Z CAF H8 SING N N 44 B5Z CAH H9 SING N N 45 B5Z CAE H10 SING N N 46 B5Z CAC H11 SING N N 47 B5Z CAD H12 SING N N 48 B5Z NAT H13 SING N N 49 B5Z NAS H14 SING N N 50 B5Z CAI H15 SING N N 51 B5Z CAI H16 SING N N 52 B5Z CAN H17 SING N N 53 B5Z CAN H18 SING N N 54 B5Z CAO H20 SING N N 55 B5Z CAO H21 SING N N 56 B5Z CAJ H22 SING N N 57 B5Z CAJ H23 SING N N 58 B5Z CAK H24 SING N N 59 B5Z CAK H25 SING N N 60 B5Z CAP H26 SING N N 61 B5Z CAP H27 SING N N 62 B5Z NAU H7 SING N N 63 # 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 B5Z InChI InChI 1.03 "InChI=1S/C23H26N6O3S/c30-20(15-4-5-15)28-23-27-19-7-6-18(26-21(19)33-23)16-2-1-3-17(14-16)25-22(31)24-8-9-29-10-12-32-13-11-29/h1-3,6-7,14-15H,4-5,8-13H2,(H2,24,25,31)(H,27,28,30)" B5Z InChIKey InChI 1.03 NVIJYBFQLMPXOI-UHFFFAOYSA-N B5Z SMILES_CANONICAL CACTVS 3.385 "O=C(NCCN1CCOCC1)Nc2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3" B5Z SMILES CACTVS 3.385 "O=C(NCCN1CCOCC1)Nc2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3" B5Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=O)NCCN2CCOCC2)c3ccc4c(n3)sc(n4)NC(=O)C5CC5" B5Z SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=O)NCCN2CCOCC2)c3ccc4c(n3)sc(n4)NC(=O)C5CC5" # 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 B5Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B5Z "Create component" 2017-09-19 EBI B5Z "Initial release" 2018-08-29 RCSB #