data_WHV
#

_chem_comp.id                                   WHV
_chem_comp.name                                 "(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylethan-1-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 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                    2020-10-30
_chem_comp.pdbx_modified_date                   2020-11-06
_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                       170.275
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WHV
_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       5RZK
_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
WHV  N1   N1   N  0  1  Y  N  N  -4.105   9.582  -17.379   1.902  -0.963  -0.204  N1   WHV   1  
WHV  C4   C1   C  0  1  Y  N  N  -5.003   9.305  -16.444   2.234   0.280  -0.095  C4   WHV   2  
WHV  C5   C2   C  0  1  N  N  N  -4.678   8.742  -15.121   3.644   0.806  -0.176  C5   WHV   3  
WHV  C6   C3   C  0  1  Y  N  N  -4.767  10.029  -18.564   0.620  -1.252  -0.109  C6   WHV   4  
WHV  C7   C4   C  0  1  N  N  N  -3.911  10.279  -19.768   0.092  -2.660  -0.216  C7   WHV   5  
WHV  N    N2   N  0  1  N  N  N  -7.631  11.876  -19.216  -2.268   0.844  -0.575  N    WHV   6  
WHV  C    C5   C  0  1  N  N  N  -6.795  12.930  -19.769  -3.651   0.517  -0.948  C    WHV   7  
WHV  C1   C6   C  0  1  N  N  S  -7.142  10.509  -19.528  -1.674  -0.228   0.235  C1   WHV   8  
WHV  C2   C7   C  0  1  N  N  N  -8.356   9.572  -19.594  -2.048  -0.025   1.704  C2   WHV   9  
WHV  C3   C8   C  0  1  Y  N  N  -6.146  10.096  -18.465  -0.174  -0.196   0.089  C3   WHV  10  
WHV  S    S1   S  0  1  Y  N  N  -6.698   9.585  -16.868   0.842   1.242   0.152  S    WHV  11  
WHV  H9   H1   H  0  1  N  N  N  -5.607   8.569  -14.557   3.882   1.048  -1.212  H9   WHV  12  
WHV  H10  H2   H  0  1  N  N  N  -4.144   7.789  -15.249   3.732   1.703   0.437  H10  WHV  13  
WHV  H8   H3   H  0  1  N  N  N  -4.040   9.448  -14.569   4.336   0.047   0.189  H8   WHV  14  
WHV  H11  H4   H  0  1  N  N  N  -2.860  10.064  -19.523   0.066  -3.114   0.774  H11  WHV  15  
WHV  H13  H5   H  0  1  N  N  N  -4.236   9.625  -20.591  -0.915  -2.640  -0.633  H13  WHV  16  
WHV  H12  H6   H  0  1  N  N  N  -4.008  11.331  -20.075   0.743  -3.244  -0.867  H12  WHV  17  
WHV  H14  H7   H  0  1  N  N  N  -7.660  11.983  -18.222  -1.707   1.032  -1.393  H14  WHV  18  
WHV  H2   H9   H  0  1  N  N  N  -7.215  13.911  -19.500  -4.066   1.328  -1.547  H2   WHV  19  
WHV  H    H10  H  0  1  N  N  N  -5.777  12.843  -19.361  -3.663  -0.406  -1.527  H    WHV  20  
WHV  H1   H11  H  0  1  N  N  N  -6.761  12.834  -20.864  -4.249   0.388  -0.046  H1   WHV  21  
WHV  H4   H12  H  0  1  N  N  N  -6.642  10.513  -20.508  -2.051  -1.193  -0.106  H4   WHV  22  
WHV  H5   H13  H  0  1  N  N  N  -8.019   8.550  -19.824  -3.133  -0.048   1.809  H5   WHV  23  
WHV  H6   H14  H  0  1  N  N  N  -8.876   9.577  -18.625  -1.608  -0.820   2.305  H6   WHV  24  
WHV  H7   H15  H  0  1  N  N  N  -9.043   9.917  -20.380  -1.671   0.939   2.045  H7   WHV  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
WHV  C   N    SING  N  N   1  
WHV  N   C1   SING  N  N   2  
WHV  C2  C1   SING  N  N   3  
WHV  C1  C3   SING  N  N   4  
WHV  C3  S    SING  Y  N   5  
WHV  S   C4   SING  Y  N   6  
WHV  C5  C4   SING  N  N   7  
WHV  C4  N1   DOUB  Y  N   8  
WHV  N1  C6   SING  Y  N   9  
WHV  C3  C6   DOUB  Y  N  10  
WHV  C6  C7   SING  N  N  11  
WHV  C5  H9   SING  N  N  12  
WHV  C5  H10  SING  N  N  13  
WHV  C5  H8   SING  N  N  14  
WHV  C7  H11  SING  N  N  15  
WHV  C7  H13  SING  N  N  16  
WHV  C7  H12  SING  N  N  17  
WHV  N   H14  SING  N  N  18  
WHV  C   H2   SING  N  N  19  
WHV  C   H    SING  N  N  20  
WHV  C   H1   SING  N  N  21  
WHV  C1  H4   SING  N  N  22  
WHV  C2  H5   SING  N  N  23  
WHV  C2  H6   SING  N  N  24  
WHV  C2  H7   SING  N  N  25  
#   #
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
WHV  SMILES            ACDLabs               12.01  "n1c(C)c(C(NC)C)sc1C"  
WHV  InChI             InChI                 1.03   "InChI=1S/C8H14N2S/c1-5(9-4)8-6(2)10-7(3)11-8/h5,9H,1-4H3/t5-/m0/s1"  
WHV  InChIKey          InChI                 1.03   YVLIGMQLZXNHQN-YFKPBYRVSA-N  
WHV  SMILES_CANONICAL  CACTVS                3.385  "CN[C@@H](C)c1sc(C)nc1C"  
WHV  SMILES            CACTVS                3.385  "CN[CH](C)c1sc(C)nc1C"  
WHV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(sc(n1)C)[C@@H](C)NC"  
WHV  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(sc(n1)C)C(C)NC"  
#   #
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
WHV  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylethan-1-amine"  
WHV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(1~{R})-1-(2,4-dimethyl-1,3-thiazol-5-yl)-~{N}-methyl-ethanamine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WHV  "Create component"  2020-10-30  RCSB  
WHV  "Initial release"   2020-11-11  RCSB  
##
