data_BS0 # _chem_comp.id BS0 _chem_comp.name "6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-05 _chem_comp.pdbx_modified_date 2020-03-20 _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 336.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BS0 _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 6JKA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 BS0 CAA C1 C 0 1 Y N N -1.828 -2.251 13.364 -5.317 0.920 0.961 CAA BS0 1 BS0 CAB C2 C 0 1 Y N N -1.772 -2.346 14.787 -6.493 1.635 1.079 CAB BS0 2 BS0 CAC C3 C 0 1 Y N N -2.893 -1.685 15.470 -7.129 2.114 -0.051 CAC BS0 3 BS0 CAD C4 C 0 1 Y N N -3.833 -0.982 14.740 -6.590 1.878 -1.303 CAD BS0 4 BS0 CAE C5 C 0 1 Y N N -3.804 -0.820 13.331 -5.415 1.163 -1.426 CAE BS0 5 BS0 CAF C6 C 0 1 Y N N -2.776 -1.495 12.696 -4.771 0.687 -0.293 CAF BS0 6 BS0 CAH C7 C 0 1 N N N -2.867 -0.262 10.498 -3.007 -0.476 0.797 CAH BS0 7 BS0 CAI C8 C 0 1 Y N N -2.505 -0.426 9.075 -1.745 -1.231 0.470 CAI BS0 8 BS0 CAK C9 C 0 1 Y N N -1.733 -1.331 7.264 0.433 -1.506 0.079 CAK BS0 9 BS0 CAL C10 C 0 1 Y N N -1.669 -0.042 6.758 0.077 -2.796 -0.079 CAL BS0 10 BS0 CAN C11 C 0 1 Y N N -0.950 -2.446 6.507 1.832 -1.032 -0.063 CAN BS0 11 BS0 CAO C12 C 0 1 Y N N -0.372 -2.201 5.206 2.846 -1.933 -0.382 CAO BS0 12 BS0 CAP C13 C 0 1 Y N N -0.797 -3.757 7.009 2.133 0.318 0.116 CAP BS0 13 BS0 CAQ C14 C 0 1 Y N N 0.269 -3.188 4.464 4.144 -1.490 -0.519 CAQ BS0 14 BS0 CAR C15 C 0 1 Y N N 0.033 -4.738 6.312 3.433 0.756 -0.016 CAR BS0 15 BS0 CAS C16 C 0 1 Y N N 0.511 -4.346 5.049 4.442 -0.145 -0.339 CAS BS0 16 BS0 CAT C17 C 0 1 N N N 0.389 -6.144 6.924 3.763 2.213 0.177 CAT BS0 17 BS0 CAU C18 C 0 1 N N N 1.527 -6.786 6.108 5.150 2.344 0.806 CAU BS0 18 BS0 CAW C19 C 0 1 N N N 1.341 -6.604 4.593 6.135 1.487 0.058 CAW BS0 19 BS0 NAM N1 N 0 1 Y N N -2.206 -1.563 8.520 -0.575 -0.699 0.374 NAM BS0 20 BS0 NAV N2 N 0 1 N N N 1.034 -5.339 4.190 5.759 0.306 -0.477 NAV BS0 21 BS0 OAG O1 O 0 1 N N N -2.564 -1.413 11.294 -3.615 -0.017 -0.412 OAG BS0 22 BS0 OAX O2 O 0 1 N N N 1.453 -7.517 3.776 7.279 1.867 -0.078 OAX BS0 23 BS0 SAJ S1 S 0 1 Y N N -2.360 1.024 8.010 -1.662 -2.913 0.182 SAJ BS0 24 BS0 H1 H1 H 0 1 N N N -1.098 -2.793 12.782 -4.820 0.547 1.844 H1 BS0 25 BS0 H2 H2 H 0 1 N N N -0.979 -2.857 15.313 -6.916 1.821 2.056 H2 BS0 26 BS0 H3 H3 H 0 1 N N N -2.982 -1.749 16.544 -8.048 2.672 0.043 H3 BS0 27 BS0 H4 H4 H 0 1 N N N -4.648 -0.523 15.281 -7.089 2.252 -2.184 H4 BS0 28 BS0 H5 H5 H 0 1 N N N -4.525 -0.219 12.797 -4.995 0.978 -2.404 H5 BS0 29 BS0 H6 H6 H 0 1 N N N -2.313 0.598 10.903 -3.698 -1.135 1.324 H6 BS0 30 BS0 H7 H7 H 0 1 N N N -3.947 -0.066 10.563 -2.767 0.378 1.430 H7 BS0 31 BS0 H8 H8 H 0 1 N N N -1.278 0.257 5.797 0.739 -3.614 -0.322 H8 BS0 32 BS0 H9 H9 H 0 1 N N N -0.441 -1.207 4.790 2.615 -2.979 -0.522 H9 BS0 33 BS0 H10 H10 H 0 1 N N N -1.301 -4.039 7.922 1.349 1.019 0.358 H10 BS0 34 BS0 H11 H11 H 0 1 N N N 0.560 -3.012 3.439 4.929 -2.187 -0.770 H11 BS0 35 BS0 H12 H12 H 0 1 N N N -0.498 -6.794 6.890 3.753 2.719 -0.789 H12 BS0 36 BS0 H13 H13 H 0 1 N N N 0.712 -6.018 7.968 3.022 2.669 0.833 H13 BS0 37 BS0 H14 H14 H 0 1 N N N 1.558 -7.862 6.333 5.471 3.385 0.763 H14 BS0 38 BS0 H15 H15 H 0 1 N N N 2.479 -6.322 6.405 5.108 2.021 1.847 H15 BS0 39 BS0 H16 H16 H 0 1 N N N 1.188 -5.100 3.231 6.411 -0.239 -0.947 H16 BS0 40 # # 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 BS0 OAX CAW DOUB N N 1 BS0 NAV CAW SING N N 2 BS0 NAV CAS SING N N 3 BS0 CAQ CAS DOUB Y N 4 BS0 CAQ CAO SING Y N 5 BS0 CAW CAU SING N N 6 BS0 CAS CAR SING Y N 7 BS0 CAO CAN DOUB Y N 8 BS0 CAU CAT SING N N 9 BS0 CAR CAT SING N N 10 BS0 CAR CAP DOUB Y N 11 BS0 CAN CAP SING Y N 12 BS0 CAN CAK SING N N 13 BS0 CAL CAK DOUB Y N 14 BS0 CAL SAJ SING Y N 15 BS0 CAK NAM SING Y N 16 BS0 SAJ CAI SING Y N 17 BS0 NAM CAI DOUB Y N 18 BS0 CAI CAH SING N N 19 BS0 CAH OAG SING N N 20 BS0 OAG CAF SING N N 21 BS0 CAF CAE DOUB Y N 22 BS0 CAF CAA SING Y N 23 BS0 CAE CAD SING Y N 24 BS0 CAA CAB DOUB Y N 25 BS0 CAD CAC DOUB Y N 26 BS0 CAB CAC SING Y N 27 BS0 CAA H1 SING N N 28 BS0 CAB H2 SING N N 29 BS0 CAC H3 SING N N 30 BS0 CAD H4 SING N N 31 BS0 CAE H5 SING N N 32 BS0 CAH H6 SING N N 33 BS0 CAH H7 SING N N 34 BS0 CAL H8 SING N N 35 BS0 CAO H9 SING N N 36 BS0 CAP H10 SING N N 37 BS0 CAQ H11 SING N N 38 BS0 CAT H12 SING N N 39 BS0 CAT H13 SING N N 40 BS0 CAU H14 SING N N 41 BS0 CAU H15 SING N N 42 BS0 NAV H16 SING N N 43 # # 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 BS0 InChI InChI 1.03 "InChI=1S/C19H16N2O2S/c22-18-9-7-13-10-14(6-8-16(13)20-18)17-12-24-19(21-17)11-23-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11H2,(H,20,22)" BS0 InChIKey InChI 1.03 QXHYTMRDSBLWLI-UHFFFAOYSA-N BS0 SMILES_CANONICAL CACTVS 3.385 "O=C1CCc2cc(ccc2N1)c3csc(COc4ccccc4)n3" BS0 SMILES CACTVS 3.385 "O=C1CCc2cc(ccc2N1)c3csc(COc4ccccc4)n3" BS0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)OCc2nc(cs2)c3ccc4c(c3)CCC(=O)N4" BS0 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)OCc2nc(cs2)c3ccc4c(c3)CCC(=O)N4" # _pdbx_chem_comp_identifier.comp_id BS0 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1~{H}-quinolin-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BS0 "Create component" 2019-03-05 PDBJ BS0 "Initial release" 2020-03-25 RCSB ##