data_MN8 # _chem_comp.id MN8 _chem_comp.name "2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 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 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 302.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MN8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 MN8 C C1 C 0 1 N N N Y N Y 59.697 -2.522 12.676 -1.973 -0.183 3.073 C1 MN8 1 MN8 O O1 O 0 1 N N N Y N Y 60.463 -2.826 13.568 -1.941 -0.068 4.282 O1 MN8 2 MN8 OXT O2 O 0 1 N Y N Y N Y 58.949 -3.399 12.036 -3.149 -0.393 2.447 O2 MN8 3 MN8 CA C2 C 0 1 Y N N Y N N 59.581 -1.181 12.275 -0.730 -0.094 2.292 C2 MN8 4 MN8 C3 C3 C 0 1 Y N N N N N 60.416 -0.519 11.435 0.478 0.130 2.902 C3 MN8 5 MN8 C4 C4 C 0 1 N N N N N N 61.643 -1.011 10.726 0.789 0.313 4.365 C4 MN8 6 MN8 C5 C5 C 0 1 N N N N N N 61.348 -1.152 9.232 1.757 -0.780 4.821 C5 MN8 7 MN8 C6 C6 C 0 1 N N N N N N 62.783 -0.011 10.929 1.430 1.685 4.583 C6 MN8 8 MN8 S7 S7 S 0 1 Y N N N N N 59.864 1.112 11.251 1.555 0.141 1.541 S7 MN8 9 MN8 C8 C8 C 0 1 Y N N Y N N 58.549 0.749 12.331 0.383 -0.133 0.294 C8 MN8 10 MN8 N9 N9 N 0 1 Y N N Y N N 58.521 -0.485 12.793 -0.736 -0.217 0.963 N9 MN8 11 MN8 CA2 C10 C 0 1 N N S Y N N 57.564 1.831 12.663 0.601 -0.248 -1.192 C10 MN8 12 MN8 N N11 N 0 1 N N N Y Y N 57.416 2.741 11.496 0.143 -1.565 -1.657 N11 MN8 13 MN8 C12 C12 C 0 1 N N N N N N 56.634 2.322 10.285 0.686 -1.747 -3.005 C12 MN8 14 MN8 C13 C13 C 0 1 Y N N N N N 55.911 1.003 10.500 0.267 -0.617 -3.908 C13 MN8 15 MN8 C14 C14 C 0 1 Y N N N N N 55.702 0.484 11.789 -0.146 0.595 -3.400 C14 MN8 16 MN8 C15 C15 C 0 1 N N N N N N 56.211 1.219 12.995 -0.200 0.837 -1.913 C15 MN8 17 MN8 C16 C16 C 0 1 Y N N N N N 55.020 -0.728 11.954 -0.520 1.615 -4.260 C16 MN8 18 MN8 C17 C17 C 0 1 Y N N N N N 54.546 -1.424 10.839 -0.483 1.420 -5.627 C17 MN8 19 MN8 C18 C18 C 0 1 Y N N N N N 54.753 -0.911 9.555 -0.069 0.204 -6.137 C18 MN8 20 MN8 C19 C19 C 0 1 Y N N N N N 55.433 0.300 9.386 0.304 -0.811 -5.281 C19 MN8 21 MN8 HXT HO2 H 0 1 N Y N Y N Y 58.349 -3.161 11.338 -3.966 -0.452 2.960 HO2 MN8 22 MN8 H4 H4 H 0 1 N N N N N N 61.930 -1.972 11.129 -0.132 0.246 4.943 H4 MN8 23 MN8 H51 H51 H 0 1 N N N N N N 62.277 -1.229 8.687 1.981 -0.648 5.880 H51 MN8 24 MN8 H52 H52 H 0 1 N N N N N N 60.800 -0.287 8.889 1.300 -1.757 4.666 H52 MN8 25 MN8 H53 H53 H 0 1 N N N N N N 60.758 -2.041 9.064 2.678 -0.713 4.243 H53 MN8 26 MN8 H61 H61 H 0 1 N N N N N N 63.730 -0.526 10.857 2.351 1.751 4.005 H61 MN8 27 MN8 H62 H62 H 0 1 N N N N N N 62.694 0.443 11.905 0.740 2.464 4.258 H62 MN8 28 MN8 H63 H63 H 0 1 N N N N N N 62.730 0.754 10.169 1.654 1.817 5.642 H63 MN8 29 MN8 HA2 H10 H 0 1 N N N Y N N 57.921 2.393 13.514 1.661 -0.129 -1.416 H10 MN8 30 MN8 H HN1 H 0 1 N Y N Y Y N 58.348 3.019 11.190 0.589 -2.254 -1.070 HN1 MN8 31 MN8 H121 H121 H 0 0 N N N N N N 55.906 3.087 10.053 0.321 -2.688 -3.414 H121 MN8 32 MN8 H122 H122 H 0 0 N N N N N N 57.310 2.219 9.451 1.774 -1.778 -2.950 H122 MN8 33 MN8 H151 H151 H 0 0 N N N N N N 55.515 2.001 13.262 -1.237 0.806 -1.577 H151 MN8 34 MN8 H152 H152 H 0 0 N N N N N N 56.318 0.531 13.821 0.226 1.814 -1.687 H152 MN8 35 MN8 H16 H16 H 0 1 N N N N N N 54.858 -1.125 12.945 -0.843 2.565 -3.860 H16 MN8 36 MN8 H17 H17 H 0 1 N N N N N N 54.021 -2.357 10.969 -0.775 2.217 -6.295 H17 MN8 37 MN8 H18 H18 H 0 1 N N N N N N 54.387 -1.449 8.693 -0.040 0.048 -7.206 H18 MN8 38 MN8 H19 H19 H 0 1 N N N N N N 55.591 0.695 8.393 0.626 -1.761 -5.681 H19 MN8 39 # 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 MN8 C O DOUB N N 1 MN8 C OXT SING N N 2 MN8 C CA SING N N 3 MN8 OXT HXT SING N N 4 MN8 CA C3 DOUB Y N 5 MN8 CA N9 SING Y N 6 MN8 C3 C4 SING N N 7 MN8 C3 S7 SING Y N 8 MN8 C4 C5 SING N N 9 MN8 C4 C6 SING N N 10 MN8 C4 H4 SING N N 11 MN8 C5 H51 SING N N 12 MN8 C5 H52 SING N N 13 MN8 C5 H53 SING N N 14 MN8 C6 H61 SING N N 15 MN8 C6 H62 SING N N 16 MN8 C6 H63 SING N N 17 MN8 S7 C8 SING Y N 18 MN8 C8 N9 DOUB Y N 19 MN8 C8 CA2 SING N N 20 MN8 CA2 N SING N N 21 MN8 CA2 C15 SING N N 22 MN8 CA2 HA2 SING N N 23 MN8 N C12 SING N N 24 MN8 N H SING N N 25 MN8 C12 C13 SING N N 26 MN8 C12 H121 SING N N 27 MN8 C12 H122 SING N N 28 MN8 C13 C14 DOUB Y N 29 MN8 C13 C19 SING Y N 30 MN8 C14 C15 SING N N 31 MN8 C14 C16 SING Y N 32 MN8 C15 H151 SING N N 33 MN8 C15 H152 SING N N 34 MN8 C16 C17 DOUB Y N 35 MN8 C16 H16 SING N N 36 MN8 C17 C18 SING Y N 37 MN8 C17 H17 SING N N 38 MN8 C18 C19 DOUB Y N 39 MN8 C18 H18 SING N N 40 MN8 C19 H19 SING N N 41 # 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 MN8 SMILES ACDLabs 10.04 "O=C(O)c1nc(sc1C(C)C)C3NCc2ccccc2C3" MN8 SMILES_CANONICAL CACTVS 3.341 "CC(C)c1sc(nc1C(O)=O)[C@@H]2Cc3ccccc3CN2" MN8 SMILES CACTVS 3.341 "CC(C)c1sc(nc1C(O)=O)[CH]2Cc3ccccc3CN2" MN8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)c1c(nc(s1)[C@@H]2Cc3ccccc3CN2)C(=O)O" MN8 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)c1c(nc(s1)C2Cc3ccccc3CN2)C(=O)O" MN8 InChI InChI 1.03 "InChI=1S/C16H18N2O2S/c1-9(2)14-13(16(19)20)18-15(21-14)12-7-10-5-3-4-6-11(10)8-17-12/h3-6,9,12,17H,7-8H2,1-2H3,(H,19,20)/t12-/m0/s1" MN8 InChIKey InChI 1.03 HCUGCUQZFBURHR-LBPRGKRZSA-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 MN8 "SYSTEMATIC NAME" ACDLabs 10.04 "5-(1-methylethyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid" MN8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-propan-2-yl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-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 MN8 "Create component" 1999-07-08 RCSB MN8 "Modify descriptor" 2011-06-04 RCSB MN8 "Modify backbone" 2023-11-03 PDBE #