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  
##
