data_BT8 # _chem_comp.id BT8 _chem_comp.name "3-ethoxy-6-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}-1,2-benzoxazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BTA798 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-05 _chem_comp.pdbx_modified_date 2020-06-17 _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 382.456 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BT8 _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 3VDD _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 BT8 C10 C10 C 0 1 N N N 3.907 -40.636 124.297 -3.217 -2.256 -0.533 C10 BT8 1 BT8 C13 C13 C 0 1 N N N 4.913 -38.216 123.145 -3.545 0.472 0.384 C13 BT8 2 BT8 C15 C15 C 0 1 N N N 2.548 -42.524 122.176 0.468 -1.181 -0.244 C15 BT8 3 BT8 C17 C17 C 0 1 Y N N 0.953 -43.792 123.514 2.831 -1.250 0.010 C17 BT8 4 BT8 C20 C20 C 0 1 Y N N -0.832 -45.936 123.679 5.213 0.156 -0.017 C20 BT8 5 BT8 C21 C21 C 0 1 Y N N 0.439 -46.167 124.018 5.216 -1.223 0.247 C21 BT8 6 BT8 C22 C22 C 0 1 Y N N 1.382 -45.093 123.944 4.015 -1.919 0.263 C22 BT8 7 BT8 C28 C28 C 0 1 N N N -4.784 -48.778 122.791 8.808 3.528 -0.312 C28 BT8 8 BT8 C01 C01 C 0 1 N N N 7.212 -34.372 127.709 -9.445 2.378 -0.090 C01 BT8 9 BT8 C02 C02 C 0 1 Y N N 6.711 -35.525 126.957 -8.184 1.562 0.024 C02 BT8 10 BT8 C03 C03 C 0 1 Y N N 5.518 -35.227 126.252 -8.255 0.176 0.061 C03 BT8 11 BT8 C04 C04 C 0 1 Y N N 4.939 -36.241 125.478 -7.070 -0.535 0.166 C04 BT8 12 BT8 C05 C05 C 0 1 Y N N 5.522 -37.510 125.384 -5.879 0.188 0.228 C05 BT8 13 BT8 N06 N06 N 0 1 Y N N 6.680 -37.789 126.097 -5.911 1.512 0.185 N06 BT8 14 BT8 N07 N07 N 0 1 Y N N 7.295 -36.765 126.903 -7.012 2.163 0.083 N07 BT8 15 BT8 N08 N08 N 0 1 N N N 4.769 -38.487 124.559 -4.663 -0.478 0.334 N08 BT8 16 BT8 C09 C09 C 0 1 N N N 3.566 -39.277 124.783 -4.493 -1.441 -0.761 C09 BT8 17 BT8 C11 C11 C 0 1 N N N 3.731 -40.477 122.880 -2.016 -1.308 -0.471 C11 BT8 18 BT8 C12 C12 C 0 1 N N N 4.598 -39.436 122.305 -2.241 -0.285 0.646 C12 BT8 19 BT8 C14 C14 C 0 1 N N N 3.856 -41.814 122.245 -0.746 -2.110 -0.182 C14 BT8 20 BT8 O16 O16 O 0 1 N N N 1.837 -42.669 123.411 1.655 -1.930 0.026 O16 BT8 21 BT8 C18 C18 C 0 1 Y N N -0.318 -43.569 123.176 2.835 0.117 -0.256 C18 BT8 22 BT8 C19 C19 C 0 1 Y N N -1.229 -44.650 123.269 4.009 0.815 -0.271 C19 BT8 23 BT8 O23 O23 O 0 1 Y N N 0.527 -47.501 124.349 6.499 -1.587 0.452 O23 BT8 24 BT8 N24 N24 N 0 1 Y N N -0.694 -48.102 124.222 7.335 -0.455 0.325 N24 BT8 25 BT8 C25 C25 C 0 1 Y N N -1.548 -47.150 123.805 6.615 0.592 0.036 C25 BT8 26 BT8 O26 O26 O 0 1 N N N -2.887 -47.312 123.525 7.073 1.853 -0.160 O26 BT8 27 BT8 C27 C27 C 0 1 N N N -3.260 -48.460 122.858 8.484 2.054 -0.061 C27 BT8 28 BT8 H10 H10 H 0 1 N N N 4.944 -40.905 124.547 -3.298 -2.803 0.406 H10 BT8 29 BT8 H10A H10A H 0 0 N N N 3.223 -41.394 124.706 -3.083 -2.960 -1.354 H10A BT8 30 BT8 H13 H13 H 0 1 N N N 4.225 -37.404 122.866 -3.474 0.999 -0.568 H13 BT8 31 BT8 H13A H13A H 0 0 N N N 5.949 -37.904 122.946 -3.715 1.191 1.185 H13A BT8 32 BT8 H15 H15 H 0 1 N N N 1.902 -41.968 121.481 0.537 -0.737 -1.237 H15 BT8 33 BT8 H15A H15A H 0 0 N N N 2.735 -43.532 121.777 0.360 -0.391 0.500 H15A BT8 34 BT8 H22 H22 H 0 1 N N N 2.415 -45.261 124.211 4.005 -2.978 0.473 H22 BT8 35 BT8 H28 H28 H 0 1 N N N -4.940 -49.714 122.235 8.470 3.810 -1.309 H28 BT8 36 BT8 H28A H28A H 0 0 N N N -5.181 -48.887 123.811 8.301 4.143 0.432 H28A BT8 37 BT8 H28B H28B H 0 0 N N N -5.308 -47.957 122.280 9.885 3.681 -0.236 H28B BT8 38 BT8 H01 H01 H 0 1 N N N 8.139 -34.649 128.232 -9.821 2.606 0.908 H01 BT8 39 BT8 H01A H01A H 0 0 N N N 7.417 -33.543 127.016 -9.230 3.307 -0.618 H01A BT8 40 BT8 H01B H01B H 0 0 N N N 6.456 -34.057 128.444 -10.196 1.812 -0.641 H01B BT8 41 BT8 H03 H03 H 0 1 N N N 5.068 -34.247 126.310 -9.206 -0.333 0.010 H03 BT8 42 BT8 H04 H04 H 0 1 N N N 4.023 -36.039 124.942 -7.069 -1.614 0.199 H04 BT8 43 BT8 H09 H09 H 0 1 N N N 2.720 -38.864 124.215 -4.417 -0.906 -1.707 H09 BT8 44 BT8 H09A H09A H 0 0 N N N 3.312 -39.301 125.853 -5.351 -2.112 -0.792 H09A BT8 45 BT8 H11 H11 H 0 1 N N N 2.694 -40.149 122.718 -1.912 -0.789 -1.424 H11 BT8 46 BT8 H12 H12 H 0 1 N N N 4.112 -39.080 121.384 -1.409 0.419 0.667 H12 BT8 47 BT8 H12A H12A H 0 0 N N N 5.556 -39.914 122.053 -2.306 -0.801 1.604 H12A BT8 48 BT8 H14 H14 H 0 1 N N N 4.559 -42.422 122.833 -0.638 -2.899 -0.926 H14 BT8 49 BT8 H14A H14A H 0 0 N N N 4.245 -41.687 121.224 -0.814 -2.553 0.811 H14A BT8 50 BT8 H18 H18 H 0 1 N N N -0.642 -42.595 122.842 1.904 0.629 -0.453 H18 BT8 51 BT8 H19 H19 H 0 1 N N N -2.265 -44.481 123.016 4.005 1.876 -0.473 H19 BT8 52 BT8 H27 H27 H 0 1 N N N -2.766 -49.308 123.355 8.992 1.439 -0.805 H27 BT8 53 BT8 H27A H27A H 0 0 N N N -2.893 -48.377 121.824 8.822 1.772 0.936 H27A BT8 54 # # 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 BT8 C10 C09 SING N N 1 BT8 C10 C11 SING N N 2 BT8 C13 N08 SING N N 3 BT8 C13 C12 SING N N 4 BT8 C15 C14 SING N N 5 BT8 C15 O16 SING N N 6 BT8 C17 C22 DOUB Y N 7 BT8 C17 O16 SING N N 8 BT8 C17 C18 SING Y N 9 BT8 C20 C21 DOUB Y N 10 BT8 C20 C19 SING Y N 11 BT8 C20 C25 SING Y N 12 BT8 C21 C22 SING Y N 13 BT8 C21 O23 SING Y N 14 BT8 C28 C27 SING N N 15 BT8 C01 C02 SING N N 16 BT8 C02 C03 DOUB Y N 17 BT8 C02 N07 SING Y N 18 BT8 C03 C04 SING Y N 19 BT8 C04 C05 DOUB Y N 20 BT8 C05 N06 SING Y N 21 BT8 C05 N08 SING N N 22 BT8 N06 N07 DOUB Y N 23 BT8 N08 C09 SING N N 24 BT8 C11 C12 SING N N 25 BT8 C11 C14 SING N N 26 BT8 C18 C19 DOUB Y N 27 BT8 O23 N24 SING Y N 28 BT8 N24 C25 DOUB Y N 29 BT8 C25 O26 SING N N 30 BT8 O26 C27 SING N N 31 BT8 C10 H10 SING N N 32 BT8 C10 H10A SING N N 33 BT8 C13 H13 SING N N 34 BT8 C13 H13A SING N N 35 BT8 C15 H15 SING N N 36 BT8 C15 H15A SING N N 37 BT8 C22 H22 SING N N 38 BT8 C28 H28 SING N N 39 BT8 C28 H28A SING N N 40 BT8 C28 H28B SING N N 41 BT8 C01 H01 SING N N 42 BT8 C01 H01A SING N N 43 BT8 C01 H01B SING N N 44 BT8 C03 H03 SING N N 45 BT8 C04 H04 SING N N 46 BT8 C09 H09 SING N N 47 BT8 C09 H09A SING N N 48 BT8 C11 H11 SING N N 49 BT8 C12 H12 SING N N 50 BT8 C12 H12A SING N N 51 BT8 C14 H14 SING N N 52 BT8 C14 H14A SING N N 53 BT8 C18 H18 SING N N 54 BT8 C19 H19 SING N N 55 BT8 C27 H27 SING N N 56 BT8 C27 H27A SING N N 57 # # 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 BT8 SMILES ACDLabs 12.01 "n1nc(ccc1C)N2CCC(CC2)CCOc4ccc3c(onc3OCC)c4" BT8 InChI InChI 1.03 "InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3" BT8 InChIKey InChI 1.03 DKSVBVKHUICELN-UHFFFAOYSA-N BT8 SMILES_CANONICAL CACTVS 3.370 "CCOc1noc2cc(OCCC3CCN(CC3)c4ccc(C)nn4)ccc12" BT8 SMILES CACTVS 3.370 "CCOc1noc2cc(OCCC3CCN(CC3)c4ccc(C)nn4)ccc12" BT8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOc1c2ccc(cc2on1)OCCC3CCN(CC3)c4ccc(nn4)C" BT8 SMILES "OpenEye OEToolkits" 1.7.6 "CCOc1c2ccc(cc2on1)OCCC3CCN(CC3)c4ccc(nn4)C" # # 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 BT8 "SYSTEMATIC NAME" ACDLabs 12.01 "3-ethoxy-6-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}-1,2-benzoxazole" BT8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BT8 "Create component" 2012-01-05 RCSB BT8 "Initial release" 2012-09-07 RCSB BT8 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BT8 _pdbx_chem_comp_synonyms.name BTA798 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##