data_MJ4 # _chem_comp.id MJ4 _chem_comp.name "(2R)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H15 N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-04 _chem_comp.pdbx_modified_date 2020-04-24 _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 185.286 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MJ4 _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 5QQ2 _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 MJ4 N1 N1 N 0 1 N N N -13.730 -14.537 -19.304 -1.331 -0.104 0.095 N1 MJ4 1 MJ4 C4 C1 C 0 1 N N N -13.427 -14.890 -20.778 -0.341 -0.489 1.110 C4 MJ4 2 MJ4 C5 C2 C 0 1 Y N N -14.076 -16.163 -21.229 1.034 -0.075 0.653 C5 MJ4 3 MJ4 C6 C3 C 0 1 Y N N -14.366 -18.528 -21.844 3.339 0.206 -0.294 C6 MJ4 4 MJ4 C7 C4 C 0 1 Y N N -15.498 -17.811 -22.028 2.879 1.257 0.386 C7 MJ4 5 MJ4 C8 C5 C 0 1 Y N N -15.337 -16.434 -21.670 1.607 1.102 0.910 C8 MJ4 6 MJ4 C1 C6 C 0 1 N N N -16.809 -14.418 -19.137 -5.099 -0.482 -0.142 C1 MJ4 7 MJ4 C2 C7 C 0 1 N N R -16.007 -13.398 -19.867 -3.688 -0.077 -0.572 C2 MJ4 8 MJ4 C3 C8 C 0 1 N N N -14.579 -13.249 -19.187 -2.686 -0.493 0.508 C3 MJ4 9 MJ4 O1 O1 O 0 1 N N N -16.635 -12.179 -19.852 -3.633 1.339 -0.751 O1 MJ4 10 MJ4 S1 S1 S 0 1 Y N N -13.132 -17.565 -21.261 2.130 -1.071 -0.295 S1 MJ4 11 MJ4 C9 C9 C 0 1 N N N -14.166 -19.956 -22.065 4.689 0.125 -0.959 C9 MJ4 12 MJ4 H1 H1 H 0 1 N N N -14.231 -15.295 -18.886 -1.283 0.884 -0.101 H1 MJ4 13 MJ4 H3 H3 H 0 1 N N N -12.338 -14.993 -20.895 -0.576 0.007 2.053 H3 MJ4 14 MJ4 H4 H4 H 0 1 N N N -13.789 -14.069 -21.415 -0.367 -1.569 1.252 H4 MJ4 15 MJ4 H5 H5 H 0 1 N N N -16.420 -18.230 -22.403 3.455 2.162 0.517 H5 MJ4 16 MJ4 H6 H6 H 0 1 N N N -16.123 -15.696 -21.741 1.117 1.875 1.483 H6 MJ4 17 MJ4 H7 H7 H 0 1 N N N -16.285 -15.385 -19.163 -5.812 -0.186 -0.911 H7 MJ4 18 MJ4 H8 H8 H 0 1 N N N -16.941 -14.101 -18.092 -5.141 -1.563 -0.004 H8 MJ4 19 MJ4 H9 H9 H 0 1 N N N -17.794 -14.522 -19.616 -5.349 0.013 0.796 H9 MJ4 20 MJ4 H10 H10 H 0 1 N N N -15.851 -13.740 -20.901 -3.437 -0.573 -1.510 H10 MJ4 21 MJ4 H11 H11 H 0 1 N N N -14.039 -12.425 -19.677 -2.728 -1.574 0.645 H11 MJ4 22 MJ4 H12 H12 H 0 1 N N N -14.718 -13.014 -18.121 -2.937 0.002 1.446 H12 MJ4 23 MJ4 H13 H13 H 0 1 N N N -17.491 -12.258 -20.257 -4.243 1.674 -1.423 H13 MJ4 24 MJ4 H14 H14 H 0 1 N N N -13.136 -20.229 -21.793 4.800 -0.848 -1.438 H14 MJ4 25 MJ4 H15 H15 H 0 1 N N N -14.873 -20.526 -21.443 4.774 0.911 -1.709 H15 MJ4 26 MJ4 H16 H16 H 0 1 N N N -14.339 -20.191 -23.126 5.471 0.252 -0.209 H16 MJ4 27 # # 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 MJ4 C9 C6 SING N N 1 MJ4 C7 C6 DOUB Y N 2 MJ4 C7 C8 SING Y N 3 MJ4 C6 S1 SING Y N 4 MJ4 C8 C5 DOUB Y N 5 MJ4 S1 C5 SING Y N 6 MJ4 C5 C4 SING N N 7 MJ4 C4 N1 SING N N 8 MJ4 C2 O1 SING N N 9 MJ4 C2 C3 SING N N 10 MJ4 C2 C1 SING N N 11 MJ4 N1 C3 SING N N 12 MJ4 N1 H1 SING N N 13 MJ4 C4 H3 SING N N 14 MJ4 C4 H4 SING N N 15 MJ4 C7 H5 SING N N 16 MJ4 C8 H6 SING N N 17 MJ4 C1 H7 SING N N 18 MJ4 C1 H8 SING N N 19 MJ4 C1 H9 SING N N 20 MJ4 C2 H10 SING N N 21 MJ4 C3 H11 SING N N 22 MJ4 C3 H12 SING N N 23 MJ4 O1 H13 SING N N 24 MJ4 C9 H14 SING N N 25 MJ4 C9 H15 SING N N 26 MJ4 C9 H16 SING N N 27 # # 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 MJ4 SMILES ACDLabs 12.01 "N(CC(C)O)Cc1ccc(s1)C" MJ4 InChI InChI 1.03 "InChI=1S/C9H15NOS/c1-7(11)5-10-6-9-4-3-8(2)12-9/h3-4,7,10-11H,5-6H2,1-2H3/t7-/m1/s1" MJ4 InChIKey InChI 1.03 JLVFMHMDKADIAM-SSDOTTSWSA-N MJ4 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)CNCc1sc(C)cc1" MJ4 SMILES CACTVS 3.385 "C[CH](O)CNCc1sc(C)cc1" MJ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(s1)CNC[C@@H](C)O" MJ4 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(s1)CNCC(C)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 MJ4 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol" MJ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-1-[(5-methylthiophen-2-yl)methylamino]propan-2-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MJ4 "Create component" 2019-04-04 RCSB MJ4 "Initial release" 2020-04-29 RCSB ##