data_43R # _chem_comp.id 43R _chem_comp.name "N-[5-(5-methoxypyridin-3-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 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 2015-02-02 _chem_comp.pdbx_modified_date 2015-07-31 _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 304.367 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 43R _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 4XX5 _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 43R C12 C1 C 0 1 N N N 22.661 59.405 23.534 0.840 2.124 0.106 C12 43R 1 43R C13 C2 C 0 1 N N N 21.403 59.331 24.409 -0.509 2.502 -0.513 C13 43R 2 43R C14 C3 C 0 1 Y N N 24.258 60.670 22.291 2.590 0.549 -0.102 C14 43R 3 43R C15 C4 C 0 1 Y N N 24.411 61.405 21.104 3.171 -0.666 -0.451 C15 43R 4 43R C16 C5 C 0 1 Y N N 25.616 61.280 20.392 4.521 -0.854 -0.176 C16 43R 5 43R C1 C6 C 0 1 N N N 14.658 62.396 23.797 -6.997 -0.963 -0.000 C1 43R 6 43R C5 C7 C 0 1 Y N N 18.312 61.244 23.698 -3.489 0.374 -0.136 C5 43R 7 43R C2 C8 C 0 1 N N N 16.136 62.381 23.467 -5.494 -0.874 0.071 C2 43R 8 43R O3 O1 O 0 1 N N N 16.555 63.285 22.759 -4.842 -1.852 0.371 O3 43R 9 43R N4 N1 N 0 1 N N N 16.941 61.390 23.961 -4.875 0.292 -0.201 N4 43R 10 43R N6 N2 N 0 1 Y N N 19.077 60.332 24.234 -2.798 1.441 -0.376 N6 43R 11 43R C7 C9 C 0 1 Y N N 20.366 60.301 23.871 -1.480 1.355 -0.271 C7 43R 12 43R C8 C10 C 0 1 Y N N 20.691 61.247 22.952 -1.052 0.128 0.081 C8 43R 13 43R S9 S1 S 0 1 Y N N 19.239 62.182 22.587 -2.449 -0.920 0.273 S9 43R 14 43R C10 C11 C 0 1 N N N 22.046 61.462 22.318 0.396 -0.252 0.271 C10 43R 15 43R N11 N3 N 0 1 N N N 23.084 60.744 23.067 1.235 0.785 -0.352 N11 43R 16 43R C17 C12 C 0 1 Y N N 26.623 60.428 20.883 5.235 0.168 0.431 C17 43R 17 43R N18 N4 N 0 1 Y N N 26.441 59.741 22.000 4.650 1.307 0.748 N18 43R 18 43R C19 C13 C 0 1 Y N N 25.311 59.839 22.687 3.374 1.524 0.504 C19 43R 19 43R O20 O2 O 0 1 N N N 25.838 61.953 19.219 5.132 -2.025 -0.498 O20 43R 20 43R C21 C14 C 0 1 N N N 24.875 62.896 18.714 6.521 -2.139 -0.182 C21 43R 21 43R H1 H1 H 0 1 N N N 22.481 58.786 22.643 1.595 2.849 -0.198 H1 43R 22 43R H2 H2 H 0 1 N N N 23.493 58.979 24.114 0.754 2.125 1.193 H2 43R 23 43R H3 H3 H 0 1 N N N 20.998 58.309 24.386 -0.887 3.410 -0.044 H3 43R 24 43R H4 H4 H 0 1 N N N 21.658 59.601 25.444 -0.389 2.664 -1.585 H4 43R 25 43R H5 H5 H 0 1 N N N 23.622 62.050 20.747 2.588 -1.443 -0.922 H5 43R 26 43R H6 H6 H 0 1 N N N 14.184 63.265 23.318 -7.328 -0.718 -1.009 H6 43R 27 43R H7 H7 H 0 1 N N N 14.190 61.472 23.426 -7.313 -1.976 0.249 H7 43R 28 43R H8 H8 H 0 1 N N N 14.526 62.461 24.887 -7.436 -0.261 0.708 H8 43R 29 43R H9 H9 H 0 1 N N N 16.516 60.712 24.561 -5.396 1.073 -0.442 H9 43R 30 43R H10 H10 H 0 1 N N N 22.024 61.091 21.283 0.622 -0.317 1.335 H10 43R 31 43R H11 H11 H 0 1 N N N 22.279 62.537 22.317 0.588 -1.214 -0.206 H11 43R 32 43R H12 H12 H 0 1 N N N 27.554 60.334 20.343 6.284 0.030 0.648 H12 43R 33 43R H13 H13 H 0 1 N N N 25.199 59.254 23.588 2.931 2.469 0.782 H13 43R 34 43R H14 H14 H 0 1 N N N 25.240 63.323 17.769 7.078 -1.364 -0.708 H14 43R 35 43R H15 H15 H 0 1 N N N 23.917 62.384 18.539 6.660 -2.022 0.892 H15 43R 36 43R H16 H16 H 0 1 N N N 24.731 63.702 19.449 6.884 -3.120 -0.491 H16 43R 37 # 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 43R C21 O20 SING N N 1 43R O20 C16 SING N N 2 43R C16 C17 DOUB Y N 3 43R C16 C15 SING Y N 4 43R C17 N18 SING Y N 5 43R C15 C14 DOUB Y N 6 43R N18 C19 DOUB Y N 7 43R C14 C19 SING Y N 8 43R C14 N11 SING N N 9 43R C10 C8 SING N N 10 43R C10 N11 SING N N 11 43R S9 C8 SING Y N 12 43R S9 C5 SING Y N 13 43R O3 C2 DOUB N N 14 43R C8 C7 DOUB Y N 15 43R N11 C12 SING N N 16 43R C2 C1 SING N N 17 43R C2 N4 SING N N 18 43R C12 C13 SING N N 19 43R C5 N4 SING N N 20 43R C5 N6 DOUB Y N 21 43R C7 N6 SING Y N 22 43R C7 C13 SING N N 23 43R C12 H1 SING N N 24 43R C12 H2 SING N N 25 43R C13 H3 SING N N 26 43R C13 H4 SING N N 27 43R C15 H5 SING N N 28 43R C1 H6 SING N N 29 43R C1 H7 SING N N 30 43R C1 H8 SING N N 31 43R N4 H9 SING N N 32 43R C10 H10 SING N N 33 43R C10 H11 SING N N 34 43R C17 H12 SING N N 35 43R C19 H13 SING N N 36 43R C21 H14 SING N N 37 43R C21 H15 SING N N 38 43R C21 H16 SING N N 39 # 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 43R SMILES ACDLabs 12.01 "O=C(Nc1nc3c(s1)CN(c2cc(OC)cnc2)CC3)C" 43R InChI InChI 1.03 "InChI=1S/C14H16N4O2S/c1-9(19)16-14-17-12-3-4-18(8-13(12)21-14)10-5-11(20-2)7-15-6-10/h5-7H,3-4,8H2,1-2H3,(H,16,17,19)" 43R InChIKey InChI 1.03 BJLFVHWVPYZOBS-UHFFFAOYSA-N 43R SMILES_CANONICAL CACTVS 3.385 "COc1cncc(c1)N2CCc3nc(NC(C)=O)sc3C2" 43R SMILES CACTVS 3.385 "COc1cncc(c1)N2CCc3nc(NC(C)=O)sc3C2" 43R SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)Nc1nc2c(s1)CN(CC2)c3cc(cnc3)OC" 43R SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)Nc1nc2c(s1)CN(CC2)c3cc(cnc3)OC" # 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 43R "SYSTEMATIC NAME" ACDLabs 12.01 "N-[5-(5-methoxypyridin-3-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide" 43R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[5-(5-methoxypyridin-3-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-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 43R "Create component" 2015-02-02 RCSB 43R "Initial release" 2015-08-05 RCSB #