data_WQY
#

_chem_comp.id                                   WQY
_chem_comp.name                                 "1-(quinolin-3-yl)methanamine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H10 N2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-04
_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                       158.200
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WQY
_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       5S1Y
_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
WQY  N1   N1   N  0  1  Y  N  N  -7.289  14.894  -0.243   0.028  -1.696  -0.040  N1   WQY   1  
WQY  C4   C1   C  0  1  Y  N  N  -3.829  15.057   1.053  -1.650   1.553  -0.064  C4   WQY   2  
WQY  C5   C2   C  0  1  Y  N  N  -3.147  15.192  -0.119  -2.941   1.149   0.091  C5   WQY   3  
WQY  C6   C3   C  0  1  Y  N  N  -3.820  15.225  -1.326  -3.258  -0.204   0.204  C6   WQY   4  
WQY  C7   C4   C  0  1  Y  N  N  -5.180  15.119  -1.369  -2.289  -1.158   0.163  C7   WQY   5  
WQY  C8   C5   C  0  1  Y  N  N  -5.919  14.968  -0.175  -0.944  -0.780   0.004  C8   WQY   6  
WQY  N    N2   N  0  1  N  N  N  -8.116  13.730   4.187   3.734   0.537   0.846  N    WQY   7  
WQY  C    C6   C  0  1  N  N  N  -8.209  14.964   3.410   3.122   0.340  -0.475  C    WQY   8  
WQY  C1   C7   C  0  1  Y  N  N  -7.373  14.850   2.157   1.667  -0.015  -0.306  C1   WQY   9  
WQY  C9   C8   C  0  1  Y  N  N  -7.952  14.838   0.894   1.284  -1.349  -0.188  C9   WQY  10  
WQY  C3   C9   C  0  1  Y  N  N  -5.236  14.945   1.053  -0.624   0.595  -0.110  C3   WQY  11  
WQY  C2   C10  C  0  1  Y  N  N  -6.007  14.875   2.223   0.723   0.971  -0.269  C2   WQY  12  
WQY  H1   H1   H  0  1  N  N  N  -3.289  15.036   1.988  -1.417   2.604  -0.150  H1   WQY  13  
WQY  H2   H2   H  0  1  N  N  N  -2.070  15.274  -0.105  -3.730   1.886   0.127  H2   WQY  14  
WQY  H3   H3   H  0  1  N  N  N  -3.264  15.336  -2.245  -4.290  -0.499   0.326  H3   WQY  15  
WQY  H4   H4   H  0  1  N  N  N  -5.693  15.151  -2.319  -2.553  -2.202   0.252  H4   WQY  16  
WQY  H5   H5   H  0  1  N  N  N  -8.672  13.814   5.014   3.612  -0.280   1.426  H5   WQY  17  
WQY  H6   H6   H  0  1  N  N  N  -8.450  12.964   3.637   4.711   0.776   0.760  H6   WQY  18  
WQY  H8   H8   H  0  1  N  N  N  -7.843  15.805   4.017   3.207   1.258  -1.055  H8   WQY  19  
WQY  H9   H9   H  0  1  N  N  N  -9.259  15.142   3.133   3.635  -0.468  -0.997  H9   WQY  20  
WQY  H10  H10  H  0  1  N  N  N  -9.029  14.778   0.840   2.042  -2.118  -0.220  H10  WQY  21  
WQY  H11  H11  H  0  1  N  N  N  -5.517  14.841   3.185   1.002   2.011  -0.359  H11  WQY  22  
#   #
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
WQY  C7  C6   DOUB  Y  N   1  
WQY  C7  C8   SING  Y  N   2  
WQY  C6  C5   SING  Y  N   3  
WQY  N1  C8   DOUB  Y  N   4  
WQY  N1  C9   SING  Y  N   5  
WQY  C8  C3   SING  Y  N   6  
WQY  C5  C4   DOUB  Y  N   7  
WQY  C9  C1   DOUB  Y  N   8  
WQY  C4  C3   SING  Y  N   9  
WQY  C3  C2   DOUB  Y  N  10  
WQY  C1  C2   SING  Y  N  11  
WQY  C1  C    SING  N  N  12  
WQY  C   N    SING  N  N  13  
WQY  C4  H1   SING  N  N  14  
WQY  C5  H2   SING  N  N  15  
WQY  C6  H3   SING  N  N  16  
WQY  C7  H4   SING  N  N  17  
WQY  N   H5   SING  N  N  18  
WQY  N   H6   SING  N  N  19  
WQY  C   H8   SING  N  N  20  
WQY  C   H9   SING  N  N  21  
WQY  C9  H10  SING  N  N  22  
WQY  C2  H11  SING  N  N  23  
#   #
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
WQY  SMILES            ACDLabs               12.01  "n2c1ccccc1cc(CN)c2"  
WQY  InChI             InChI                 1.03   "InChI=1S/C10H10N2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-5,7H,6,11H2"  
WQY  InChIKey          InChI                 1.03   VKKZSJQQRIGUIE-UHFFFAOYSA-N  
WQY  SMILES_CANONICAL  CACTVS                3.385  NCc1cnc2ccccc2c1  
WQY  SMILES            CACTVS                3.385  NCc1cnc2ccccc2c1  
WQY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)cc(cn2)CN"  
WQY  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)cc(cn2)CN"  
#   #
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
WQY  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-(quinolin-3-yl)methanamine"  
WQY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  quinolin-3-ylmethanamine  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WQY  "Create component"  2020-11-04  RCSB  
WQY  "Initial release"   2021-01-13  RCSB  
##
