data_49J # _chem_comp.id 49J _chem_comp.name "2-methoxy-4-[3-(morpholin-4-yl)[1,2]thiazolo[4,3-b]pyridin-6-yl]aniline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 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 2015-02-17 _chem_comp.pdbx_modified_date 2015-04-03 _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 342.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 49J _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 4Y8D _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 49J CAJ C1 C 0 1 N N N 31.295 51.085 -63.548 -5.143 0.096 0.325 CAJ 49J 1 49J CAH C2 C 0 1 N N N 30.822 52.053 -64.445 -6.134 -1.050 0.546 CAH 49J 2 49J OAO O1 O 0 1 N N N 29.954 51.307 -65.305 -5.938 -2.044 -0.463 OAO 49J 3 49J CAI C3 C 0 1 N N N 28.635 51.080 -64.732 -4.616 -2.588 -0.487 CAI 49J 4 49J CAK C4 C 0 1 N N N 28.737 51.130 -63.184 -3.609 -1.458 -0.719 CAK 49J 5 49J NAX N1 N 0 1 N N N 30.106 50.735 -62.724 -3.774 -0.440 0.329 NAX 49J 6 49J CAU C5 C 0 1 Y N N 30.326 50.026 -61.622 -2.841 0.577 0.185 CAU 49J 7 49J SAP S1 S 0 1 Y N N 31.718 49.847 -61.031 -3.168 2.252 0.021 SAP 49J 8 49J NAM N2 N 0 1 Y N N 31.329 48.882 -59.787 -1.564 2.767 -0.095 NAM 49J 9 49J CAV C6 C 0 1 Y N N 30.007 48.696 -59.867 -0.764 1.714 -0.014 CAV 49J 10 49J CAG C7 C 0 1 Y N N 29.237 47.987 -59.035 0.661 1.700 -0.068 CAG 49J 11 49J CAW C8 C 0 1 Y N N 29.441 49.347 -60.904 -1.450 0.438 0.152 CAW 49J 12 49J NAL N3 N 0 1 Y N N 28.119 49.267 -61.093 -0.722 -0.699 0.250 NAL 49J 13 49J CAE C9 C 0 1 Y N N 27.298 48.539 -60.251 0.578 -0.696 0.204 CAE 49J 14 49J CAS C10 C 0 1 Y N N 27.862 47.894 -59.176 1.313 0.491 0.035 CAS 49J 15 49J CAR C11 C 0 1 Y N N 27.071 47.112 -58.331 2.795 0.442 -0.017 CAR 49J 16 49J CAF C12 C 0 1 Y N N 27.618 45.984 -57.683 3.457 -0.780 0.086 CAF 49J 17 49J CAD C13 C 0 1 Y N N 25.719 47.420 -58.160 3.526 1.618 -0.176 CAD 49J 18 49J CAC C14 C 0 1 Y N N 24.913 46.634 -57.341 4.904 1.573 -0.226 CAC 49J 19 49J CAQ C15 C 0 1 Y N N 25.460 45.528 -56.714 5.565 0.357 -0.117 CAQ 49J 20 49J NAB N4 N 0 1 N N N 24.721 44.756 -55.922 6.962 0.315 -0.168 NAB 49J 21 49J CAT C16 C 0 1 Y N N 26.806 45.193 -56.866 4.838 -0.822 0.037 CAT 49J 22 49J OAN O2 O 0 1 N N N 27.222 44.067 -56.184 5.487 -2.013 0.138 OAN 49J 23 49J CAA C17 C 0 1 N N N 28.657 43.859 -56.050 4.678 -3.181 0.294 CAA 49J 24 49J H1 H1 H 0 1 N N N 31.668 50.202 -64.088 -5.344 0.572 -0.634 H1 49J 25 49J H2 H2 H 0 1 N N N 32.098 51.496 -62.919 -5.249 0.828 1.125 H2 49J 26 49J H3 H3 H 0 1 N N N 30.269 52.844 -63.917 -5.967 -1.491 1.528 H3 49J 27 49J H4 H4 H 0 1 N N N 31.650 52.502 -65.014 -7.153 -0.666 0.487 H4 49J 28 49J H5 H5 H 0 1 N N N 27.943 51.861 -65.081 -4.405 -3.074 0.465 H5 49J 29 49J H6 H6 H 0 1 N N N 28.263 50.093 -65.045 -4.537 -3.317 -1.294 H6 49J 30 49J H7 H7 H 0 1 N N N 28.524 52.154 -62.842 -2.597 -1.859 -0.681 H7 49J 31 49J H8 H8 H 0 1 N N N 27.999 50.438 -62.752 -3.786 -1.007 -1.695 H8 49J 32 49J H12 H12 H 0 1 N N N 29.708 47.463 -58.216 1.217 2.618 -0.187 H12 49J 33 49J H13 H13 H 0 1 N N N 26.235 48.479 -60.434 1.107 -1.634 0.288 H13 49J 34 49J H14 H14 H 0 1 N N N 28.660 45.733 -57.818 2.892 -1.693 0.206 H14 49J 35 49J H15 H15 H 0 1 N N N 25.296 48.275 -58.667 3.014 2.565 -0.261 H15 49J 36 49J H16 H16 H 0 1 N N N 23.872 46.885 -57.197 5.469 2.485 -0.350 H16 49J 37 49J H17 H17 H 0 1 N N N 25.284 44.012 -55.562 7.469 1.135 -0.279 H17 49J 38 49J H18 H18 H 0 1 N N N 24.364 45.301 -55.164 7.425 -0.534 -0.093 H18 49J 39 49J H19 H19 H 0 1 N N N 28.843 42.931 -55.489 5.319 -4.060 0.363 H19 49J 40 49J H20 H20 H 0 1 N N N 29.111 43.780 -57.049 4.084 -3.093 1.204 H20 49J 41 49J H21 H21 H 0 1 N N N 29.102 44.709 -55.511 4.015 -3.281 -0.565 H21 49J 42 # 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 49J CAJ CAH SING N N 1 49J CAJ NAX SING N N 2 49J CAH OAO SING N N 3 49J OAO CAI SING N N 4 49J CAI CAK SING N N 5 49J CAK NAX SING N N 6 49J NAX CAU SING N N 7 49J CAU SAP SING Y N 8 49J CAU CAW DOUB Y N 9 49J SAP NAM SING Y N 10 49J NAM CAV DOUB Y N 11 49J CAV CAG SING Y N 12 49J CAV CAW SING Y N 13 49J CAG CAS DOUB Y N 14 49J CAW NAL SING Y N 15 49J NAL CAE DOUB Y N 16 49J CAE CAS SING Y N 17 49J CAS CAR SING N N 18 49J CAR CAF DOUB Y N 19 49J CAR CAD SING Y N 20 49J CAF CAT SING Y N 21 49J CAD CAC DOUB Y N 22 49J CAC CAQ SING Y N 23 49J CAQ NAB SING N N 24 49J CAQ CAT DOUB Y N 25 49J CAT OAN SING N N 26 49J OAN CAA SING N N 27 49J CAJ H1 SING N N 28 49J CAJ H2 SING N N 29 49J CAH H3 SING N N 30 49J CAH H4 SING N N 31 49J CAI H5 SING N N 32 49J CAI H6 SING N N 33 49J CAK H7 SING N N 34 49J CAK H8 SING N N 35 49J CAG H12 SING N N 36 49J CAE H13 SING N N 37 49J CAF H14 SING N N 38 49J CAD H15 SING N N 39 49J CAC H16 SING N N 40 49J NAB H17 SING N N 41 49J NAB H18 SING N N 42 49J CAA H19 SING N N 43 49J CAA H20 SING N N 44 49J CAA H21 SING N N 45 # 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 49J SMILES ACDLabs 12.01 "n1cc(cc2nsc(c12)N3CCOCC3)c4ccc(N)c(OC)c4" 49J InChI InChI 1.03 "InChI=1S/C17H18N4O2S/c1-22-15-9-11(2-3-13(15)18)12-8-14-16(19-10-12)17(24-20-14)21-4-6-23-7-5-21/h2-3,8-10H,4-7,18H2,1H3" 49J InChIKey InChI 1.03 AAUCXXCMBFZYRT-UHFFFAOYSA-N 49J SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1N)c2cnc3c(snc3c2)N4CCOCC4" 49J SMILES CACTVS 3.385 "COc1cc(ccc1N)c2cnc3c(snc3c2)N4CCOCC4" 49J SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1cc(ccc1N)c2cc3c(c(sn3)N4CCOCC4)nc2" 49J SMILES "OpenEye OEToolkits" 1.9.2 "COc1cc(ccc1N)c2cc3c(c(sn3)N4CCOCC4)nc2" # 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 49J "SYSTEMATIC NAME" ACDLabs 12.01 "2-methoxy-4-[3-(morpholin-4-yl)[1,2]thiazolo[4,3-b]pyridin-6-yl]aniline" 49J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-methoxy-4-(3-morpholin-4-yl-[1,2]thiazolo[4,3-b]pyridin-6-yl)aniline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 49J "Create component" 2015-02-17 EBI 49J "Initial release" 2015-04-08 RCSB #