data_AWM # _chem_comp.id AWM _chem_comp.name "2-(4-methylpiperazin-1-yl)-1,3-benzothiazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-28 _chem_comp.pdbx_modified_date 2018-08-03 _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 233.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AWM _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 5Q1O _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 AWM N1 N1 N 0 1 N N N -6.296 26.562 25.447 -4.052 0.061 0.392 N1 AWM 1 AWM N3 N2 N 0 1 Y N N -6.974 21.716 26.730 0.883 1.008 -0.366 N3 AWM 2 AWM C4 C1 C 0 1 N N N -7.399 24.456 26.172 -1.877 1.181 0.484 C4 AWM 3 AWM C5 C2 C 0 1 N N N -7.043 25.879 26.545 -3.374 1.353 0.215 C5 AWM 4 AWM C6 C3 C 0 1 Y N N -6.098 22.377 26.022 0.034 0.043 -0.269 C6 AWM 5 AWM C7 C4 C 0 1 Y N N -6.600 20.380 26.864 2.187 0.722 -0.178 C7 AWM 6 AWM C8 C5 C 0 1 Y N N -7.318 19.403 27.560 3.297 1.591 -0.230 C8 AWM 7 AWM C10 C6 C 0 1 Y N N -5.647 17.771 26.938 4.774 -0.230 0.266 C10 AWM 8 AWM C1 C7 C 0 1 N N N -5.999 27.977 25.821 -5.504 0.199 0.216 C1 AWM 9 AWM C2 C8 C 0 1 N N N -5.035 25.812 25.177 -3.504 -0.948 -0.526 C2 AWM 10 AWM C3 C9 C 0 1 N N N -5.326 24.385 24.765 -2.007 -1.119 -0.258 C3 AWM 11 AWM N2 N3 N 0 1 N N N -6.222 23.709 25.714 -1.330 0.173 -0.434 N2 AWM 12 AWM C9 C10 C 0 1 Y N N -6.807 18.122 27.614 4.564 1.113 -0.010 C9 AWM 13 AWM C11 C11 C 0 1 Y N N -4.906 18.728 26.275 3.705 -1.096 0.323 C11 AWM 14 AWM C12 C12 C 0 1 Y N N -5.399 20.033 26.228 2.412 -0.629 0.102 C12 AWM 15 AWM S1 S1 S 0 1 Y N N -4.721 21.442 25.447 0.861 -1.464 0.102 S1 AWM 16 AWM H2 H2 H 0 1 N N N -8.147 24.474 25.365 -1.368 2.132 0.325 H2 AWM 17 AWM H3 H3 H 0 1 N N N -7.822 23.951 27.053 -1.727 0.856 1.513 H3 AWM 18 AWM H4 H4 H 0 1 N N N -6.416 25.865 27.449 -3.523 1.705 -0.805 H4 AWM 19 AWM H5 H5 H 0 1 N N N -7.969 26.437 26.749 -3.788 2.079 0.915 H5 AWM 20 AWM H6 H6 H 0 1 N N N -8.252 19.645 28.045 3.149 2.639 -0.445 H6 AWM 21 AWM H7 H7 H 0 1 N N N -5.322 16.741 26.931 5.776 -0.596 0.438 H7 AWM 22 AWM H8 H8 H 0 1 N N N -6.941 28.511 26.015 -5.715 0.571 -0.787 H8 AWM 23 AWM H9 H9 H 0 1 N N N -5.375 27.993 26.727 -5.981 -0.771 0.352 H9 AWM 24 AWM H10 H10 H 0 1 N N N -5.462 28.469 24.997 -5.893 0.902 0.953 H10 AWM 25 AWM H11 H11 H 0 1 N N N -4.420 25.804 26.089 -4.014 -1.898 -0.368 H11 AWM 26 AWM H12 H12 H 0 1 N N N -4.485 26.314 24.368 -3.655 -0.622 -1.556 H12 AWM 27 AWM H13 H13 H 0 1 N N N -5.800 24.392 23.772 -1.859 -1.471 0.763 H13 AWM 28 AWM H14 H14 H 0 1 N N N -4.378 23.830 24.715 -1.593 -1.845 -0.957 H14 AWM 29 AWM H15 H15 H 0 1 N N N -7.323 17.374 28.197 5.406 1.788 -0.053 H15 AWM 30 AWM H16 H16 H 0 1 N N N -3.968 18.474 25.804 3.870 -2.142 0.538 H16 AWM 31 # 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 AWM C3 C2 SING N N 1 AWM C3 N2 SING N N 2 AWM C2 N1 SING N N 3 AWM N1 C1 SING N N 4 AWM N1 C5 SING N N 5 AWM S1 C6 SING Y N 6 AWM S1 C12 SING Y N 7 AWM N2 C6 SING N N 8 AWM N2 C4 SING N N 9 AWM C6 N3 DOUB Y N 10 AWM C4 C5 SING N N 11 AWM C12 C11 DOUB Y N 12 AWM C12 C7 SING Y N 13 AWM C11 C10 SING Y N 14 AWM N3 C7 SING Y N 15 AWM C7 C8 DOUB Y N 16 AWM C10 C9 DOUB Y N 17 AWM C8 C9 SING Y N 18 AWM C4 H2 SING N N 19 AWM C4 H3 SING N N 20 AWM C5 H4 SING N N 21 AWM C5 H5 SING N N 22 AWM C8 H6 SING N N 23 AWM C10 H7 SING N N 24 AWM C1 H8 SING N N 25 AWM C1 H9 SING N N 26 AWM C1 H10 SING N N 27 AWM C2 H11 SING N N 28 AWM C2 H12 SING N N 29 AWM C3 H13 SING N N 30 AWM C3 H14 SING N N 31 AWM C9 H15 SING N N 32 AWM C11 H16 SING N N 33 # 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 AWM InChI InChI 1.03 "InChI=1S/C12H15N3S/c1-14-6-8-15(9-7-14)12-13-10-4-2-3-5-11(10)16-12/h2-5H,6-9H2,1H3" AWM InChIKey InChI 1.03 DZERTEQKWVKWJP-UHFFFAOYSA-N AWM SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2sc3ccccc3n2" AWM SMILES CACTVS 3.385 "CN1CCN(CC1)c2sc3ccccc3n2" AWM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)c2nc3ccccc3s2" AWM SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)c2nc3ccccc3s2" # 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 AWM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-methylpiperazin-1-yl)-1,3-benzothiazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AWM "Create component" 2017-07-28 RCSB AWM "Initial release" 2018-08-08 RCSB #