data_MMJ # _chem_comp.id MMJ _chem_comp.name "N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-29 _chem_comp.pdbx_modified_date 2013-01-25 _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 218.318 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MMJ _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 3VQ5 _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 MMJ C15 C15 C 0 1 N N N -7.917 25.093 -9.243 -2.205 2.463 0.156 C15 MMJ 1 MMJ C10 C10 C 0 1 Y N N -7.855 24.322 -7.932 -1.339 1.230 0.200 C10 MMJ 2 MMJ C9 C9 C 0 1 Y N N -6.854 24.540 -6.814 -1.852 0.008 0.376 C9 MMJ 3 MMJ C12 C12 C 0 1 N N N -5.617 25.423 -6.551 -3.312 -0.321 0.553 C12 MMJ 4 MMJ N13 N13 N 0 1 N N N -5.759 26.600 -5.656 -3.920 -0.570 -0.761 N13 MMJ 5 MMJ C14 C14 C 0 1 N N N -5.813 26.511 -4.172 -5.346 -0.894 -0.627 C14 MMJ 6 MMJ S8 S8 S 0 1 Y N N -7.263 23.412 -5.554 -0.525 -1.153 0.367 S8 MMJ 7 MMJ N11 N11 N 0 1 Y N N -8.805 23.363 -7.618 -0.035 1.289 0.061 N11 MMJ 8 MMJ C7 C7 C 0 1 Y N N -8.645 22.778 -6.377 0.619 0.164 0.119 C7 MMJ 9 MMJ C2 C2 C 0 1 Y N N -9.400 21.687 -5.708 2.084 0.015 -0.013 C2 MMJ 10 MMJ C3 C3 C 0 1 Y N N -10.659 21.387 -6.240 2.669 -1.249 0.062 C3 MMJ 11 MMJ C4 C4 C 0 1 Y N N -11.423 20.360 -5.719 4.037 -1.382 -0.061 C4 MMJ 12 MMJ C5 C5 C 0 1 Y N N -10.943 19.614 -4.648 4.828 -0.264 -0.258 C5 MMJ 13 MMJ C6 C6 C 0 1 Y N N -9.671 19.914 -4.102 4.254 0.993 -0.333 C6 MMJ 14 MMJ C1 C1 C 0 1 Y N N -8.895 20.959 -4.603 2.887 1.138 -0.218 C1 MMJ 15 MMJ H1 H1 H 0 1 N N N -8.788 24.758 -9.825 -2.517 2.651 -0.871 H1 MMJ 16 MMJ H2 H2 H 0 1 N N N -8.009 26.169 -9.032 -3.086 2.310 0.781 H2 MMJ 17 MMJ H3 H3 H 0 1 N N N -6.998 24.910 -9.820 -1.640 3.317 0.527 H3 MMJ 18 MMJ H4 H4 H 0 1 N N N -4.843 24.775 -6.113 -3.411 -1.211 1.174 H4 MMJ 19 MMJ H5 H5 H 0 1 N N N -5.273 25.797 -7.526 -3.817 0.516 1.035 H5 MMJ 20 MMJ H6 H6 H 0 1 N N N -4.983 27.195 -5.864 -3.784 0.217 -1.377 H6 MMJ 21 MMJ H8 H8 H 0 1 N N N -5.920 27.520 -3.747 -5.460 -1.788 -0.014 H8 MMJ 22 MMJ H9 H9 H 0 1 N N N -6.673 25.894 -3.873 -5.866 -0.061 -0.154 H9 MMJ 23 MMJ H10 H10 H 0 1 N N N -4.885 26.053 -3.798 -5.772 -1.074 -1.615 H10 MMJ 24 MMJ H11 H11 H 0 1 N N N -11.039 21.966 -7.069 2.053 -2.122 0.217 H11 MMJ 25 MMJ H12 H12 H 0 1 N N N -12.391 20.137 -6.143 4.491 -2.360 -0.003 H12 MMJ 26 MMJ H13 H13 H 0 1 N N N -11.536 18.811 -4.235 5.898 -0.373 -0.354 H13 MMJ 27 MMJ H14 H14 H 0 1 N N N -9.294 19.322 -3.281 4.877 1.861 -0.487 H14 MMJ 28 MMJ H15 H15 H 0 1 N N N -7.940 21.205 -4.163 2.440 2.119 -0.281 H15 MMJ 29 # 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 MMJ C15 C10 SING N N 1 MMJ C10 N11 SING Y N 2 MMJ C10 C9 DOUB Y N 3 MMJ N11 C7 DOUB Y N 4 MMJ C9 C12 SING N N 5 MMJ C9 S8 SING Y N 6 MMJ C12 N13 SING N N 7 MMJ C7 C2 SING N N 8 MMJ C7 S8 SING Y N 9 MMJ C3 C4 DOUB Y N 10 MMJ C3 C2 SING Y N 11 MMJ C4 C5 SING Y N 12 MMJ C2 C1 DOUB Y N 13 MMJ N13 C14 SING N N 14 MMJ C5 C6 DOUB Y N 15 MMJ C1 C6 SING Y N 16 MMJ C15 H1 SING N N 17 MMJ C15 H2 SING N N 18 MMJ C15 H3 SING N N 19 MMJ C12 H4 SING N N 20 MMJ C12 H5 SING N N 21 MMJ N13 H6 SING N N 22 MMJ C14 H8 SING N N 23 MMJ C14 H9 SING N N 24 MMJ C14 H10 SING N N 25 MMJ C3 H11 SING N N 26 MMJ C4 H12 SING N N 27 MMJ C5 H13 SING N N 28 MMJ C6 H14 SING N N 29 MMJ C1 H15 SING N N 30 # 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 MMJ SMILES ACDLabs 12.01 "n1c(c(sc1c2ccccc2)CNC)C" MMJ InChI InChI 1.03 "InChI=1S/C12H14N2S/c1-9-11(8-13-2)15-12(14-9)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3" MMJ InChIKey InChI 1.03 GFAGRBRYZWAUSV-UHFFFAOYSA-N MMJ SMILES_CANONICAL CACTVS 3.370 "CNCc1sc(nc1C)c2ccccc2" MMJ SMILES CACTVS 3.370 "CNCc1sc(nc1C)c2ccccc2" MMJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(sc(n1)c2ccccc2)CNC" MMJ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(sc(n1)c2ccccc2)CNC" # 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 MMJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine" MMJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MMJ "Create component" 2012-03-29 PDBJ MMJ "Initial release" 2013-01-25 RCSB #