data_JAH
#

_chem_comp.id                                   JAH
_chem_comp.name                                 "(6-phenylpyridin-3-yl)methanamine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H12 N2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-13
_chem_comp.pdbx_modified_date                   2020-02-21
_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                       184.237
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JAH
_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       6QOV
_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
JAH  C10  C1   C  0  1  Y  N  N  88.891  86.902  28.785  -2.260   1.213   0.012  C10  JAH   1  
JAH  C13  C2   C  0  1  Y  N  N  87.510  88.143  30.830  -3.668  -1.172   0.135  C13  JAH   2  
JAH  N01  N1   N  0  1  N  N  N  87.069  91.056  22.924   4.703   0.049   0.958  N01  JAH   3  
JAH  C02  C3   C  0  1  N  N  N  87.787  89.847  23.091   4.123   0.018  -0.392  C02  JAH   4  
JAH  C03  C4   C  0  1  Y  N  N  87.890  89.470  24.561   2.620  -0.026  -0.291  C03  JAH   5  
JAH  C04  C5   C  0  1  Y  N  N  87.532  90.320  25.609   1.957  -1.244  -0.226  C04  JAH   6  
JAH  C05  C6   C  0  1  Y  N  N  87.643  89.883  26.941   0.576  -1.241  -0.135  C05  JAH   7  
JAH  C06  C7   C  0  1  Y  N  N  88.150  88.610  27.218  -0.098  -0.022  -0.111  C06  JAH   8  
JAH  N07  N2   N  0  1  Y  N  N  88.497  87.817  26.177   0.573   1.121  -0.175  N07  JAH   9  
JAH  C08  C8   C  0  1  Y  N  N  88.396  88.218  24.891   1.888   1.146  -0.257  C08  JAH  10  
JAH  C09  C9   C  0  1  Y  N  N  88.221  88.096  28.525  -1.578  -0.002  -0.013  C09  JAH  11  
JAH  C11  C10  C  0  1  Y  N  N  88.905  86.350  30.062  -3.637   1.226   0.104  C11  JAH  12  
JAH  C12  C11  C  0  1  Y  N  N  88.211  86.974  31.088  -4.340   0.037   0.166  C12  JAH  13  
JAH  C14  C12  C  0  1  Y  N  N  87.499  88.691  29.553  -2.291  -1.197   0.055  C14  JAH  14  
JAH  H1   H1   H  0  1  N  N  N  89.408  86.397  27.982  -1.712   2.143  -0.035  H1   JAH  15  
JAH  H2   H2   H  0  1  N  N  N  86.969  88.631  31.627  -4.222  -2.098   0.184  H2   JAH  16  
JAH  H3   H3   H  0  1  N  N  N  87.016  91.281  21.951   5.711   0.079   0.917  H3   JAH  17  
JAH  H4   H4   H  0  1  N  N  N  86.145  90.949  23.292   4.339   0.825   1.490  H4   JAH  18  
JAH  H6   H6   H  0  1  N  N  N  87.267  89.043  22.549   4.424   0.911  -0.938  H6   JAH  19  
JAH  H7   H7   H  0  1  N  N  N  88.800  89.971  22.680   4.478  -0.868  -0.919  H7   JAH  20  
JAH  H8   H8   H  0  1  N  N  N  87.169  91.315  25.396   2.507  -2.174  -0.247  H8   JAH  21  
JAH  H9   H9   H  0  1  N  N  N  87.337  90.530  27.749   0.029  -2.171  -0.083  H9   JAH  22  
JAH  H10  H10  H  0  1  N  N  N  88.715  87.552  24.103   2.401   2.095  -0.302  H10  JAH  23  
JAH  H11  H11  H  0  1  N  N  N  89.454  85.440  30.254  -4.167   2.167   0.128  H11  JAH  24  
JAH  H12  H12  H  0  1  N  N  N  88.216  86.552  32.082  -5.418   0.051   0.228  H12  JAH  25  
JAH  H13  H13  H  0  1  N  N  N  86.926  89.585  29.358  -1.767  -2.141   0.036  H13  JAH  26  
#   #
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
JAH  N01  C02  SING  N  N   1  
JAH  C02  C03  SING  N  N   2  
JAH  C03  C08  DOUB  Y  N   3  
JAH  C03  C04  SING  Y  N   4  
JAH  C08  N07  SING  Y  N   5  
JAH  C04  C05  DOUB  Y  N   6  
JAH  N07  C06  DOUB  Y  N   7  
JAH  C05  C06  SING  Y  N   8  
JAH  C06  C09  SING  N  N   9  
JAH  C09  C10  DOUB  Y  N  10  
JAH  C09  C14  SING  Y  N  11  
JAH  C10  C11  SING  Y  N  12  
JAH  C14  C13  DOUB  Y  N  13  
JAH  C11  C12  DOUB  Y  N  14  
JAH  C13  C12  SING  Y  N  15  
JAH  C10  H1   SING  N  N  16  
JAH  C13  H2   SING  N  N  17  
JAH  N01  H3   SING  N  N  18  
JAH  N01  H4   SING  N  N  19  
JAH  C02  H6   SING  N  N  20  
JAH  C02  H7   SING  N  N  21  
JAH  C04  H8   SING  N  N  22  
JAH  C05  H9   SING  N  N  23  
JAH  C08  H10  SING  N  N  24  
JAH  C11  H11  SING  N  N  25  
JAH  C12  H12  SING  N  N  26  
JAH  C14  H13  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
JAH  InChI             InChI                 1.03   "InChI=1S/C12H12N2/c13-8-10-6-7-12(14-9-10)11-4-2-1-3-5-11/h1-7,9H,8,13H2"  
JAH  InChIKey          InChI                 1.03   YXWLMYSYKQXBQE-UHFFFAOYSA-N  
JAH  SMILES_CANONICAL  CACTVS                3.385  "NCc1ccc(nc1)c2ccccc2"  
JAH  SMILES            CACTVS                3.385  "NCc1ccc(nc1)c2ccccc2"  
JAH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2ccc(cn2)CN"  
JAH  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2ccc(cn2)CN"  
#
_pdbx_chem_comp_identifier.comp_id          JAH
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(6-phenylpyridin-3-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
JAH  "Create component"  2019-02-13  RCSB  
JAH  "Initial release"   2020-02-26  RCSB  
##
