data_5IM # _chem_comp.id 5IM _chem_comp.name "2-(1-PIPERIDINYL)-1,3-THIAZOL-4-AMINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-04 _chem_comp.pdbx_modified_date 2016-07-29 _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 183.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5IM _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 5G43 _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 5IM C1 C1 C 0 1 Y N N -23.892 12.485 -14.996 -2.782 0.747 -0.241 C1 5IM 1 5IM C2 C2 C 0 1 Y N N -23.375 11.574 -14.109 -2.621 -0.545 0.070 C2 5IM 2 5IM C3 C3 C 0 1 Y N N -25.170 10.394 -14.773 -0.465 0.025 0.185 C3 5IM 3 5IM C4 C4 C 0 1 N N N -28.129 7.357 -14.754 3.690 -0.227 -0.334 C4 5IM 4 5IM C5 C5 C 0 1 N N N -28.021 8.345 -15.903 3.104 0.880 0.547 C5 5IM 5 5IM C6 C6 C 0 1 N N N -26.830 7.149 -13.994 2.873 -1.507 -0.143 C6 5IM 6 5IM C7 C7 C 0 1 N N N -27.375 9.637 -15.448 1.633 1.090 0.181 C7 5IM 7 5IM C8 C8 C 0 1 N N N -26.135 8.461 -13.690 1.408 -1.228 -0.489 C8 5IM 8 5IM N9 N9 N 0 1 Y N N -24.095 10.414 -13.999 -1.367 -0.902 0.293 N9 5IM 9 5IM N10 N10 N 0 1 N N N -26.076 9.361 -14.851 0.893 -0.163 0.381 N10 5IM 10 5IM N11 N11 N 0 1 N N N -22.257 11.774 -13.378 -3.694 -1.447 0.153 N11 5IM 11 5IM S12 S12 S 0 1 Y N N -25.312 11.837 -15.705 -1.196 1.513 -0.235 S12 5IM 12 5IM H1 H1 H 0 1 N N N -23.471 13.456 -15.213 -3.721 1.234 -0.461 H1 5IM 13 5IM H111 H111 H 0 0 N N N -22.088 10.975 -12.801 -4.599 -1.141 -0.019 H111 5IM 14 5IM H112 H112 H 0 0 N N N -21.479 11.913 -13.990 -3.531 -2.375 0.382 H112 5IM 15 5IM H41C H41C H 0 0 N N N -28.887 7.728 -14.049 3.649 0.079 -1.379 H41C 5IM 16 5IM H42C H42C H 0 0 N N N -28.451 6.387 -15.161 4.726 -0.410 -0.047 H42C 5IM 17 5IM H51C H51C H 0 0 N N N -27.412 7.901 -16.704 3.180 0.590 1.595 H51C 5IM 18 5IM H52C H52C H 0 0 N N N -29.029 8.562 -16.287 3.655 1.806 0.383 H52C 5IM 19 5IM H61C H61C H 0 0 N N N -27.051 6.636 -13.046 3.259 -2.287 -0.799 H61C 5IM 20 5IM H62C H62C H 0 0 N N N -26.159 6.524 -14.602 2.946 -1.834 0.894 H62C 5IM 21 5IM H71C H71C H 0 0 N N N -27.244 10.303 -16.313 1.208 1.868 0.816 H71C 5IM 22 5IM H72C H72C H 0 0 N N N -28.022 10.125 -14.704 1.558 1.393 -0.863 H72C 5IM 23 5IM H81C H81C H 0 0 N N N -26.681 8.968 -12.881 1.334 -0.914 -1.530 H81C 5IM 24 5IM H82C H82C H 0 0 N N N -25.108 8.246 -13.361 0.821 -2.134 -0.340 H82C 5IM 25 # 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 5IM C1 C2 DOUB Y N 1 5IM C1 S12 SING Y N 2 5IM C2 N9 SING Y N 3 5IM C2 N11 SING N N 4 5IM C3 N9 DOUB Y N 5 5IM C3 N10 SING N N 6 5IM C3 S12 SING Y N 7 5IM C4 C5 SING N N 8 5IM C4 C6 SING N N 9 5IM C5 C7 SING N N 10 5IM C6 C8 SING N N 11 5IM C7 N10 SING N N 12 5IM C8 N10 SING N N 13 5IM C1 H1 SING N N 14 5IM N11 H111 SING N N 15 5IM N11 H112 SING N N 16 5IM C4 H41C SING N N 17 5IM C4 H42C SING N N 18 5IM C5 H51C SING N N 19 5IM C5 H52C SING N N 20 5IM C6 H61C SING N N 21 5IM C6 H62C SING N N 22 5IM C7 H71C SING N N 23 5IM C7 H72C SING N N 24 5IM C8 H81C SING N N 25 5IM C8 H82C SING N N 26 # 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 5IM InChI InChI 1.03 "InChI=1S/C8H13N3S/c9-7-6-12-8(10-7)11-4-2-1-3-5-11/h6H,1-5,9H2" 5IM InChIKey InChI 1.03 UXCNXLNTJSYWJW-UHFFFAOYSA-N 5IM SMILES_CANONICAL CACTVS 3.385 "Nc1csc(n1)N2CCCCC2" 5IM SMILES CACTVS 3.385 "Nc1csc(n1)N2CCCCC2" 5IM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(nc(s1)N2CCCCC2)N" 5IM SMILES "OpenEye OEToolkits" 1.7.6 "c1c(nc(s1)N2CCCCC2)N" # 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 5IM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2-piperidin-1-yl-1,3-thiazol-4-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5IM "Create component" 2016-05-04 EBI 5IM "Initial release" 2016-08-03 RCSB #