data_9R0 # _chem_comp.id 9R0 _chem_comp.name "2-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H25 Cl2 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-26 _chem_comp.pdbx_modified_date 2018-10-05 _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 570.487 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9R0 _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 6A5W _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 9R0 C1 C1 C 0 1 Y N N -13.732 -31.753 -15.479 4.674 -0.054 3.312 C1 9R0 1 9R0 C2 C2 C 0 1 Y N N -12.945 -32.876 -15.280 4.618 0.346 1.990 C2 9R0 2 9R0 C3 C3 C 0 1 Y N N -12.240 -33.472 -16.306 3.525 1.082 1.534 C3 9R0 3 9R0 C4 C4 C 0 1 Y N N -12.306 -32.877 -17.545 2.496 1.411 2.416 C4 9R0 4 9R0 C5 C5 C 0 1 Y N N -13.079 -31.750 -17.778 2.564 1.005 3.735 C5 9R0 5 9R0 C6 C6 C 0 1 Y N N -13.791 -31.197 -16.736 3.648 0.270 4.180 C6 9R0 6 9R0 C7 C7 C 0 1 Y N N -11.438 -34.678 -16.063 3.459 1.516 0.117 C7 9R0 7 9R0 N1 N1 N 0 1 Y N N -10.144 -34.558 -15.920 3.370 2.745 -0.328 N1 9R0 8 9R0 O1 O1 O 0 1 Y N N -9.636 -35.858 -15.670 3.334 2.776 -1.536 O1 9R0 9 9R0 C8 C8 C 0 1 Y N N -10.671 -36.702 -15.655 3.395 1.548 -2.069 C8 9R0 10 9R0 C9 C9 C 0 1 Y N N -11.774 -36.004 -15.895 3.484 0.680 -1.035 C9 9R0 11 9R0 C10 C10 C 0 1 N N N -10.373 -38.119 -15.439 3.375 1.201 -3.535 C10 9R0 12 9R0 C11 C11 C 0 1 N N N -10.192 -38.619 -14.047 3.479 2.354 -4.535 C11 9R0 13 9R0 C12 C12 C 0 1 N N N -9.022 -38.504 -14.941 2.147 1.625 -4.344 C12 9R0 14 9R0 C13 C13 C 0 1 N N N -13.083 -36.674 -16.013 3.584 -0.822 -1.090 C13 9R0 15 9R0 O2 O2 O 0 1 N N N -14.216 -35.839 -16.077 2.275 -1.383 -1.211 O2 9R0 16 9R0 C14 C14 C 0 1 N N N -14.836 -35.622 -17.314 2.257 -2.810 -1.271 C14 9R0 17 9R0 C15 C15 C 0 1 N N N -15.973 -36.571 -17.650 1.619 -3.471 -0.036 C15 9R0 18 9R0 C16 C16 C 0 1 N N N -16.943 -35.366 -17.826 0.289 -3.386 -0.784 C16 9R0 19 9R0 C17 C17 C 0 1 N N N -15.806 -34.442 -17.313 1.083 -3.378 -2.090 C17 9R0 20 9R0 C18 C18 C 0 1 N N N -18.219 -35.342 -17.003 -0.547 -2.129 -0.508 C18 9R0 21 9R0 N2 N2 N 0 1 N N N -19.171 -35.913 -17.932 -1.664 -2.609 0.349 N2 9R0 22 9R0 C19 C19 C 0 1 N N N -18.745 -35.822 -19.315 -2.016 -3.939 -0.215 C19 9R0 23 9R0 C20 C20 C 0 1 N N N -17.428 -35.087 -19.250 -0.658 -4.576 -0.591 C20 9R0 24 9R0 C21 C21 C 0 1 Y N N -20.366 -36.426 -17.619 -2.737 -1.748 0.290 C21 9R0 25 9R0 N3 N3 N 0 1 Y N N -21.293 -36.588 -18.508 -2.778 -0.669 -0.418 N3 9R0 26 9R0 C22 C22 C 0 1 Y N N -22.495 -36.895 -17.876 -3.899 0.072 -0.373 C22 9R0 27 9R0 C23 C23 C 0 1 Y N N -22.414 -37.087 -16.488 -4.878 -0.473 0.469 C23 9R0 28 9R0 S1 S1 S 0 1 Y N N -20.776 -36.854 -15.976 -4.248 -1.966 1.161 S1 9R0 29 9R0 C24 C24 C 0 1 Y N N -23.726 -37.050 -18.512 -4.184 1.281 -1.049 C24 9R0 30 9R0 C25 C25 C 0 1 Y N N -24.838 -37.381 -17.754 -5.380 1.901 -0.888 C25 9R0 31 9R0 C26 C26 C 0 1 Y N N -24.760 -37.560 -16.372 -6.359 1.355 -0.045 C26 9R0 32 9R0 C27 C27 C 0 1 Y N N -23.528 -37.416 -15.727 -6.099 0.164 0.632 C27 9R0 33 9R0 C28 C28 C 0 1 N N N -25.957 -37.941 -15.570 -7.654 2.037 0.125 C28 9R0 34 9R0 O3 O3 O 0 1 N N N -25.771 -38.144 -14.338 -7.901 3.188 -0.530 O3 9R0 35 9R0 O4 O4 O 0 1 N N N -27.066 -38.092 -16.185 -8.500 1.561 0.857 O4 9R0 36 9R0 CL1 CL1 CL 0 0 N N N -12.858 -33.578 -13.701 5.904 -0.068 0.900 CL1 9R0 37 9R0 CL2 CL2 CL 0 0 N N N -11.423 -33.576 -18.851 1.132 2.329 1.857 CL2 9R0 38 9R0 H1 H1 H 0 1 N N N -14.290 -31.321 -14.661 5.519 -0.626 3.666 H1 9R0 39 9R0 H2 H2 H 0 1 N N N -13.123 -31.311 -18.764 1.768 1.259 4.418 H2 9R0 40 9R0 H3 H3 H 0 1 N N N -14.399 -30.321 -16.907 3.696 -0.045 5.212 H3 9R0 41 9R0 H4 H4 H 0 1 N N N -10.840 -38.825 -16.141 3.852 0.258 -3.802 H4 9R0 42 9R0 H5 H5 H 0 1 N N N -10.304 -37.930 -13.197 3.562 3.363 -4.133 H5 9R0 43 9R0 H6 H6 H 0 1 N N N -10.573 -39.612 -13.766 4.025 2.170 -5.460 H6 9R0 44 9R0 H7 H7 H 0 1 N N N -8.533 -39.411 -15.325 1.817 0.961 -5.143 H7 9R0 45 9R0 H8 H8 H 0 1 N N N -8.263 -37.729 -14.756 1.355 2.155 -3.816 H8 9R0 46 9R0 H9 H9 H 0 1 N N N -13.202 -37.331 -15.139 4.185 -1.115 -1.951 H9 9R0 47 9R0 H10 H10 H 0 1 N N N -13.065 -37.283 -16.929 4.054 -1.189 -0.177 H10 9R0 48 9R0 H11 H11 H 0 1 N N N -14.122 -35.546 -18.147 3.224 -3.234 -1.543 H11 9R0 49 9R0 H12 H12 H 0 1 N N N -16.247 -37.249 -16.829 1.958 -4.492 0.139 H12 9R0 50 9R0 H13 H13 H 0 1 N N N -15.812 -37.154 -18.569 1.658 -2.853 0.861 H13 9R0 51 9R0 H14 H14 H 0 1 N N N -15.533 -33.637 -18.012 0.693 -2.683 -2.834 H14 9R0 52 9R0 H15 H15 H 0 1 N N N -15.991 -34.015 -16.316 1.271 -4.372 -2.494 H15 9R0 53 9R0 H16 H16 H 0 1 N N N -18.497 -34.315 -16.722 0.048 -1.385 0.022 H16 9R0 54 9R0 H17 H17 H 0 1 N N N -18.124 -35.957 -16.096 -0.930 -1.714 -1.441 H17 9R0 55 9R0 H18 H18 H 0 1 N N N -19.477 -35.259 -19.912 -2.526 -4.546 0.533 H18 9R0 56 9R0 H19 H19 H 0 1 N N N -18.611 -36.824 -19.749 -2.640 -3.823 -1.101 H19 9R0 57 9R0 H20 H20 H 0 1 N N N -16.719 -35.481 -19.993 -0.749 -5.144 -1.517 H20 9R0 58 9R0 H21 H21 H 0 1 N N N -17.569 -34.009 -19.415 -0.303 -5.218 0.215 H21 9R0 59 9R0 H22 H22 H 0 1 N N N -23.812 -36.914 -19.580 -3.442 1.715 -1.702 H22 9R0 60 9R0 H23 H23 H 0 1 N N N -25.791 -37.504 -18.246 -5.580 2.824 -1.413 H23 9R0 61 9R0 H24 H24 H 0 1 N N N -23.444 -37.558 -14.660 -6.849 -0.262 1.282 H24 9R0 62 9R0 H25 H25 H 0 1 N N N -26.584 -38.427 -13.937 -8.764 3.599 -0.387 H25 9R0 63 # 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 9R0 C19 C20 SING N N 1 9R0 C19 N2 SING N N 2 9R0 C20 C16 SING N N 3 9R0 CL2 C4 SING N N 4 9R0 C24 C22 DOUB Y N 5 9R0 C24 C25 SING Y N 6 9R0 N3 C22 SING Y N 7 9R0 N3 C21 DOUB Y N 8 9R0 N2 C21 SING N N 9 9R0 N2 C18 SING N N 10 9R0 C22 C23 SING Y N 11 9R0 C16 C15 SING N N 12 9R0 C16 C17 SING N N 13 9R0 C16 C18 SING N N 14 9R0 C5 C4 DOUB Y N 15 9R0 C5 C6 SING Y N 16 9R0 C25 C26 DOUB Y N 17 9R0 C15 C14 SING N N 18 9R0 C21 S1 SING Y N 19 9R0 C4 C3 SING Y N 20 9R0 C14 C17 SING N N 21 9R0 C14 O2 SING N N 22 9R0 C6 C1 DOUB Y N 23 9R0 C23 S1 SING Y N 24 9R0 C23 C27 DOUB Y N 25 9R0 C26 C27 SING Y N 26 9R0 C26 C28 SING N N 27 9R0 C3 C7 SING N N 28 9R0 C3 C2 DOUB Y N 29 9R0 O4 C28 DOUB N N 30 9R0 O2 C13 SING N N 31 9R0 C7 N1 DOUB Y N 32 9R0 C7 C9 SING Y N 33 9R0 C13 C9 SING N N 34 9R0 N1 O1 SING Y N 35 9R0 C9 C8 DOUB Y N 36 9R0 O1 C8 SING Y N 37 9R0 C8 C10 SING N N 38 9R0 C28 O3 SING N N 39 9R0 C1 C2 SING Y N 40 9R0 C10 C12 SING N N 41 9R0 C10 C11 SING N N 42 9R0 C2 CL1 SING N N 43 9R0 C12 C11 SING N N 44 9R0 C1 H1 SING N N 45 9R0 C5 H2 SING N N 46 9R0 C6 H3 SING N N 47 9R0 C10 H4 SING N N 48 9R0 C11 H5 SING N N 49 9R0 C11 H6 SING N N 50 9R0 C12 H7 SING N N 51 9R0 C12 H8 SING N N 52 9R0 C13 H9 SING N N 53 9R0 C13 H10 SING N N 54 9R0 C14 H11 SING N N 55 9R0 C15 H12 SING N N 56 9R0 C15 H13 SING N N 57 9R0 C17 H14 SING N N 58 9R0 C17 H15 SING N N 59 9R0 C18 H16 SING N N 60 9R0 C18 H17 SING N N 61 9R0 C19 H18 SING N N 62 9R0 C19 H19 SING N N 63 9R0 C20 H20 SING N N 64 9R0 C20 H21 SING N N 65 9R0 C24 H22 SING N N 66 9R0 C25 H23 SING N N 67 9R0 C27 H24 SING N N 68 9R0 O3 H25 SING N N 69 # 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 9R0 SMILES ACDLabs 12.01 "c7c(Cl)c(c2noc(C1CC1)c2COC3CC6(C3)CN(c4sc5c(n4)ccc(c5)C(O)=O)CC6)c(cc7)Cl" 9R0 InChI InChI 1.03 "InChI=1S/C28H25Cl2N3O4S/c29-19-2-1-3-20(30)23(19)24-18(25(37-32-24)15-4-5-15)13-36-17-11-28(12-17)8-9-33(14-28)27-31-21-7-6-16(26(34)35)10-22(21)38-27/h1-3,6-7,10,15,17H,4-5,8-9,11-14H2,(H,34,35)/t17-,28+" 9R0 InChIKey InChI 1.03 NNWXFKHVPXSNGU-OOTKOPMESA-N 9R0 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc2nc(sc2c1)N3CC[C@]4(C[C@@H](C4)OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7)C3" 9R0 SMILES CACTVS 3.385 "OC(=O)c1ccc2nc(sc2c1)N3CC[C]4(C[CH](C4)OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7)C3" 9R0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4CC5(C4)CCN(C5)c6nc7ccc(cc7s6)C(=O)O)Cl" 9R0 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4CC5(C4)CCN(C5)c6nc7ccc(cc7s6)C(=O)O)Cl" # 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 9R0 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(2r,4s)-2-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid" 9R0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9R0 "Create component" 2018-06-26 PDBJ 9R0 "Initial release" 2018-10-10 RCSB #