data_BGW # _chem_comp.id BGW _chem_comp.name "1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-04 _chem_comp.pdbx_modified_date 2017-12-08 _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 368.449 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BGW _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 6ENC _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 BGW C1 C1 C 0 1 N N N 34.890 2.709 -0.310 5.259 0.262 1.048 C1 BGW 1 BGW C2 C2 C 0 1 N N N 33.964 2.453 -1.550 4.738 -1.172 0.933 C2 BGW 2 BGW C11 C3 C 0 1 Y N N 30.062 0.923 -0.007 0.809 -2.468 -1.091 C11 BGW 3 BGW C12 C4 C 0 1 Y N N 30.184 1.297 -1.332 1.288 -2.414 0.205 C12 BGW 4 BGW C13 C5 C 0 1 Y N N 29.037 1.221 -2.114 0.410 -2.282 1.264 C13 BGW 5 BGW C14 C6 C 0 1 Y N N 27.830 0.787 -1.578 -0.949 -2.201 1.031 C14 BGW 6 BGW C15 C7 C 0 1 Y N N 27.745 0.452 -0.241 -1.433 -2.254 -0.269 C15 BGW 7 BGW C16 C8 C 0 1 N N N 31.516 1.775 -1.947 2.770 -2.502 0.463 C16 BGW 8 BGW C18 C9 C 0 1 Y N N 23.537 1.819 5.036 -5.713 3.117 0.448 C18 BGW 9 BGW C19 C10 C 0 1 Y N N 23.739 3.007 4.359 -6.732 2.224 0.151 C19 BGW 10 BGW C20 C11 C 0 1 Y N N 24.435 3.061 3.155 -6.450 0.910 -0.126 C20 BGW 11 BGW C21 C12 C 0 1 Y N N 24.005 0.635 4.516 -4.404 2.688 0.462 C21 BGW 12 BGW C22 C13 C 0 1 Y N N 24.685 0.697 3.329 -4.100 1.359 0.184 C22 BGW 13 BGW C23 C14 C 0 1 Y N N 24.899 1.863 2.641 -5.118 0.447 -0.112 C23 BGW 14 BGW C25 C15 C 0 1 Y N N 25.899 0.451 1.311 -3.383 -0.989 -0.285 C25 BGW 15 BGW N3 N1 N 0 1 N N N 32.564 2.413 -1.093 3.349 -1.152 0.454 N3 BGW 16 BGW C4 C16 C 0 1 N N N 32.349 3.318 0.050 3.257 -0.549 -0.882 C4 BGW 17 BGW C5 C17 C 0 1 N N N 33.299 4.543 0.052 3.734 0.904 -0.821 C5 BGW 18 BGW C6 C18 C 0 1 N N N 34.762 4.126 0.339 5.182 0.940 -0.323 C6 BGW 19 BGW C7 C19 C 0 1 N N N 35.124 4.032 1.844 5.638 2.371 -0.204 C7 BGW 20 BGW O8 O1 O 0 1 N N N 34.164 3.749 2.645 5.655 3.163 -1.287 O8 BGW 21 BGW O9 O2 O 0 1 N N N 36.362 4.150 2.253 5.989 2.806 0.868 O9 BGW 22 BGW C10 C20 C 0 1 Y N N 28.854 0.504 0.538 -0.549 -2.387 -1.330 C10 BGW 23 BGW O17 O3 O 0 1 N N N 26.556 0.001 0.276 -2.770 -2.175 -0.501 O17 BGW 24 BGW N24 N2 N 0 1 Y N N 25.597 1.647 1.517 -4.654 -0.795 -0.355 N24 BGW 25 BGW S26 S1 S 0 1 Y N N 25.344 -0.683 2.501 -2.557 0.509 0.122 S26 BGW 26 BGW H1 H1 H 0 1 N N N 34.645 1.960 0.458 4.649 0.815 1.762 H1 BGW 27 BGW H2 H2 H 0 1 N N N 35.933 2.576 -0.632 6.294 0.247 1.389 H2 BGW 28 BGW H3 H3 H 0 1 N N N 34.228 1.493 -2.018 5.357 -1.728 0.229 H3 BGW 29 BGW H4 H4 H 0 1 N N N 34.092 3.265 -2.281 4.778 -1.653 1.910 H4 BGW 30 BGW H5 H5 H 0 1 N N N 30.936 0.958 0.627 1.497 -2.567 -1.917 H5 BGW 31 BGW H6 H6 H 0 1 N N N 29.084 1.504 -3.155 0.787 -2.241 2.276 H6 BGW 32 BGW H7 H7 H 0 1 N N N 26.957 0.712 -2.209 -1.635 -2.098 1.859 H7 BGW 33 BGW H8 H8 H 0 1 N N N 31.982 0.893 -2.411 2.943 -2.965 1.434 H8 BGW 34 BGW H9 H9 H 0 1 N N N 31.258 2.506 -2.727 3.240 -3.104 -0.316 H9 BGW 35 BGW H10 H10 H 0 1 N N N 23.009 1.821 5.978 -5.946 4.149 0.664 H10 BGW 36 BGW H11 H11 H 0 1 N N N 23.345 3.921 4.777 -7.756 2.566 0.138 H11 BGW 37 BGW H12 H12 H 0 1 N N N 24.606 3.997 2.644 -7.254 0.226 -0.355 H12 BGW 38 BGW H13 H13 H 0 1 N N N 23.843 -0.305 5.023 -3.612 3.386 0.690 H13 BGW 39 BGW H15 H15 H 0 1 N N N 31.311 3.681 0.017 3.883 -1.108 -1.577 H15 BGW 40 BGW H16 H16 H 0 1 N N N 32.509 2.751 0.979 2.222 -0.576 -1.222 H16 BGW 41 BGW H17 H17 H 0 1 N N N 33.253 5.032 -0.932 3.680 1.347 -1.815 H17 BGW 42 BGW H18 H18 H 0 1 N N N 32.970 5.249 0.828 3.100 1.467 -0.136 H18 BGW 43 BGW H19 H19 H 0 1 N N N 35.450 4.822 -0.163 5.823 0.410 -1.028 H19 BGW 44 BGW H20 H20 H 0 1 N N N 34.505 3.650 3.526 5.955 4.074 -1.161 H20 BGW 45 BGW H21 H21 H 0 1 N N N 28.799 0.221 1.579 -0.923 -2.424 -2.343 H21 BGW 46 # 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 BGW C13 C14 DOUB Y N 1 BGW C13 C12 SING Y N 2 BGW C16 C12 SING N N 3 BGW C16 N3 SING N N 4 BGW C14 C15 SING Y N 5 BGW C2 N3 SING N N 6 BGW C2 C1 SING N N 7 BGW C12 C11 DOUB Y N 8 BGW N3 C4 SING N N 9 BGW C1 C6 SING N N 10 BGW C15 O17 SING N N 11 BGW C15 C10 DOUB Y N 12 BGW C11 C10 SING Y N 13 BGW C4 C5 SING N N 14 BGW C5 C6 SING N N 15 BGW O17 C25 SING N N 16 BGW C6 C7 SING N N 17 BGW C25 N24 DOUB Y N 18 BGW C25 S26 SING Y N 19 BGW N24 C23 SING Y N 20 BGW C7 O9 DOUB N N 21 BGW C7 O8 SING N N 22 BGW S26 C22 SING Y N 23 BGW C23 C20 DOUB Y N 24 BGW C23 C22 SING Y N 25 BGW C20 C19 SING Y N 26 BGW C22 C21 DOUB Y N 27 BGW C19 C18 DOUB Y N 28 BGW C21 C18 SING Y N 29 BGW C1 H1 SING N N 30 BGW C1 H2 SING N N 31 BGW C2 H3 SING N N 32 BGW C2 H4 SING N N 33 BGW C11 H5 SING N N 34 BGW C13 H6 SING N N 35 BGW C14 H7 SING N N 36 BGW C16 H8 SING N N 37 BGW C16 H9 SING N N 38 BGW C18 H10 SING N N 39 BGW C19 H11 SING N N 40 BGW C20 H12 SING N N 41 BGW C21 H13 SING N N 42 BGW C4 H15 SING N N 43 BGW C4 H16 SING N N 44 BGW C5 H17 SING N N 45 BGW C5 H18 SING N N 46 BGW C6 H19 SING N N 47 BGW O8 H20 SING N N 48 BGW C10 H21 SING N N 49 # 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 BGW InChI InChI 1.03 "InChI=1S/C20H20N2O3S/c23-19(24)15-9-11-22(12-10-15)13-14-5-7-16(8-6-14)25-20-21-17-3-1-2-4-18(17)26-20/h1-8,15H,9-13H2,(H,23,24)" BGW InChIKey InChI 1.03 BUZBVOKDNAZIIM-UHFFFAOYSA-N BGW SMILES_CANONICAL CACTVS 3.385 "OC(=O)C1CCN(CC1)Cc2ccc(Oc3sc4ccccc4n3)cc2" BGW SMILES CACTVS 3.385 "OC(=O)C1CCN(CC1)Cc2ccc(Oc3sc4ccccc4n3)cc2" BGW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)nc(s2)Oc3ccc(cc3)CN4CCC(CC4)C(=O)O" BGW SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)nc(s2)Oc3ccc(cc3)CN4CCC(CC4)C(=O)O" # 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 BGW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-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 BGW "Create component" 2017-10-04 EBI BGW "Initial release" 2017-12-13 RCSB #