data_W1Y
#

_chem_comp.id                                   W1Y
_chem_comp.name                                 "N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H13 N3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-24
_chem_comp.pdbx_modified_date                   2021-01-08
_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                       187.241
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    W1Y
_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       5RRA
_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
W1Y  N1   N1   N  0  1  Y  N  N  -7.258  14.743   0.418   0.184   1.733  -0.045  N1   W1Y   1  
W1Y  C4   C1   C  0  1  Y  N  N  -6.193  15.001   2.385   0.726  -0.384   0.378  C4   W1Y   2  
W1Y  C5   C2   C  0  1  Y  N  N  -4.841  14.744   0.305  -1.663   0.053   0.023  C5   W1Y   3  
W1Y  C6   C3   C  0  1  Y  N  N  -3.641  15.050   0.912  -2.638   1.002  -0.253  C6   W1Y   4  
W1Y  C7   C4   C  0  1  Y  N  N  -2.493  15.136   0.143  -3.963   0.622  -0.344  C7   W1Y   5  
W1Y  C8   C5   C  0  1  Y  N  N  -2.544  14.911  -1.222  -4.318  -0.702  -0.160  C8   W1Y   6  
W1Y  C10  C6   C  0  1  Y  N  N  -4.891  14.499  -1.060  -2.022  -1.276   0.201  C10  W1Y   7  
W1Y  C    C7   C  0  1  N  N  N  -8.793  14.137   6.049   5.234  -1.011  -0.439  C    W1Y   8  
W1Y  N    N2   N  0  1  N  N  N  -8.135  13.988   4.748   3.865  -0.519  -0.643  N    W1Y   9  
W1Y  C1   C8   C  0  1  N  N  N  -8.145  15.244   3.993   3.251  -0.127   0.632  C1   W1Y  10  
W1Y  C2   C9   C  0  1  Y  N  N  -7.537  15.038   2.655   1.850   0.370   0.383  C2   W1Y  11  
W1Y  N2   N3   N  0  1  Y  N  N  -6.052  14.827   1.053  -0.317   0.435   0.116  N2   W1Y  12  
W1Y  C3   C10  C  0  1  Y  N  N  -8.146  14.867   1.391   1.482   1.693   0.115  C3   W1Y  13  
W1Y  C9   C11  C  0  1  Y  N  N  -3.740  14.601  -1.819  -3.349  -1.649   0.115  C9   W1Y  14  
W1Y  H1   H1   H  0  1  N  N  N  -5.394  15.094   3.105   0.673  -1.448   0.552  H1   W1Y  15  
W1Y  H2   H2   H  0  1  N  N  N  -3.597  15.221   1.977  -2.361   2.036  -0.396  H2   W1Y  16  
W1Y  H3   H3   H  0  1  N  N  N  -1.551  15.380   0.611  -4.722   1.360  -0.558  H3   W1Y  17  
W1Y  H4   H4   H  0  1  N  N  N  -1.644  14.979  -1.816  -5.355  -0.996  -0.232  H4   W1Y  18  
W1Y  H5   H5   H  0  1  N  N  N  -5.826  14.229  -1.528  -1.266  -2.017   0.416  H5   W1Y  19  
W1Y  H6   H6   H  0  1  N  N  N  -8.766  13.177   6.586   5.839  -0.225   0.014  H6   W1Y  20  
W1Y  H7   H7   H  0  1  N  N  N  -8.268  14.902   6.640   5.214  -1.878   0.220  H7   W1Y  21  
W1Y  H8   H8   H  0  1  N  N  N  -9.839  14.444   5.898   5.666  -1.294  -1.399  H8   W1Y  22  
W1Y  H9   H9   H  0  1  N  N  N  -8.615  13.288   4.220   3.302  -1.207  -1.120  H9   W1Y  23  
W1Y  H11  H11  H  0  1  N  N  N  -7.569  16.003   4.542   3.217  -0.989   1.299  H11  W1Y  24  
W1Y  H12  H12  H  0  1  N  N  N  -9.183  15.588   3.872   3.841   0.665   1.092  H12  W1Y  25  
W1Y  H13  H13  H  0  1  N  N  N  -9.215  14.841   1.237   2.154   2.536   0.051  H13  W1Y  26  
W1Y  H14  H14  H  0  1  N  N  N  -3.782  14.436  -2.886  -3.630  -2.682   0.257  H14  W1Y  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
W1Y  C9   C8   DOUB  Y  N   1  
W1Y  C9   C10  SING  Y  N   2  
W1Y  C8   C7   SING  Y  N   3  
W1Y  C10  C5   DOUB  Y  N   4  
W1Y  C7   C6   DOUB  Y  N   5  
W1Y  C5   C6   SING  Y  N   6  
W1Y  C5   N2   SING  N  N   7  
W1Y  N1   N2   SING  Y  N   8  
W1Y  N1   C3   DOUB  Y  N   9  
W1Y  N2   C4   SING  Y  N  10  
W1Y  C3   C2   SING  Y  N  11  
W1Y  C4   C2   DOUB  Y  N  12  
W1Y  C2   C1   SING  N  N  13  
W1Y  C1   N    SING  N  N  14  
W1Y  N    C    SING  N  N  15  
W1Y  C4   H1   SING  N  N  16  
W1Y  C6   H2   SING  N  N  17  
W1Y  C7   H3   SING  N  N  18  
W1Y  C8   H4   SING  N  N  19  
W1Y  C10  H5   SING  N  N  20  
W1Y  C    H6   SING  N  N  21  
W1Y  C    H7   SING  N  N  22  
W1Y  C    H8   SING  N  N  23  
W1Y  N    H9   SING  N  N  24  
W1Y  C1   H11  SING  N  N  25  
W1Y  C1   H12  SING  N  N  26  
W1Y  C3   H13  SING  N  N  27  
W1Y  C9   H14  SING  N  N  28  
#   #
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
W1Y  SMILES            ACDLabs               12.01  "n1n(cc(CNC)c1)c2ccccc2"  
W1Y  InChI             InChI                 1.03   "InChI=1S/C11H13N3/c1-12-7-10-8-13-14(9-10)11-5-3-2-4-6-11/h2-6,8-9,12H,7H2,1H3"  
W1Y  InChIKey          InChI                 1.03   SZXULAAYIBSASF-UHFFFAOYSA-N  
W1Y  SMILES_CANONICAL  CACTVS                3.385  "CNCc1cnn(c1)c2ccccc2"  
W1Y  SMILES            CACTVS                3.385  "CNCc1cnn(c1)c2ccccc2"  
W1Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CNCc1cnn(c1)c2ccccc2"  
W1Y  SMILES            "OpenEye OEToolkits"  2.0.7  "CNCc1cnn(c1)c2ccccc2"  
#   #
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
W1Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine"  
W1Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-methyl-1-(1-phenylpyrazol-4-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
W1Y  "Create component"  2020-09-24  RCSB  
W1Y  "Initial release"   2021-01-13  RCSB  
##
