data_Y8J
#

_chem_comp.id                                   Y8J
_chem_comp.name                                 3-butylpyridine
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H13 N"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-10
_chem_comp.pdbx_modified_date                   2021-08-20
_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                       135.206
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Y8J
_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       7LOG
_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
Y8J  C10  C1   C  0  1  Y  N  N  -33.762   7.137   5.166  -1.235   1.171  -0.205  C10  Y8J   1  
Y8J  C01  C2   C  0  1  N  N  N  -33.471   9.270   0.386   4.235   0.007   0.840  C01  Y8J   2  
Y8J  C02  C3   C  0  1  N  N  N  -32.311   9.064   1.345   3.253   0.001  -0.334  C02  Y8J   3  
Y8J  C03  C4   C  0  1  N  N  N  -32.683   9.356   2.801   1.820  -0.006   0.200  C03  Y8J   4  
Y8J  C04  C5   C  0  1  N  N  N  -32.063   8.339   3.757   0.839  -0.011  -0.974  C04  Y8J   5  
Y8J  C05  C6   C  0  1  Y  N  N  -33.015   7.180   4.002  -0.574  -0.018  -0.448  C05  Y8J   6  
Y8J  C06  C7   C  0  1  Y  N  N  -33.151   6.165   3.071  -1.226  -1.217  -0.202  C06  Y8J   7  
Y8J  C07  C8   C  0  1  Y  N  N  -34.034   5.136   3.349  -2.524  -1.174   0.282  C07  Y8J   8  
Y8J  C08  C9   C  0  1  Y  N  N  -34.749   5.158   4.537  -3.122   0.052   0.501  C08  Y8J   9  
Y8J  N09  N1   N  0  1  Y  N  N  -34.597   6.142   5.402  -2.471   1.173   0.255  N09  Y8J  10  
Y8J  H1   H1   H  0  1  N  N  N  -33.660   7.930   5.893  -0.733   2.109  -0.390  H1   Y8J  11  
Y8J  H2   H2   H  0  1  N  N  N  -33.144   9.046  -0.640   4.069   0.896   1.448  H2   Y8J  12  
Y8J  H3   H3   H  0  1  N  N  N  -34.298   8.599   0.662   4.078  -0.884   1.449  H3   Y8J  13  
Y8J  H4   H4   H  0  1  N  N  N  -33.812  10.314   0.442   5.256   0.011   0.460  H4   Y8J  14  
Y8J  H5   H5   H  0  1  N  N  N  -31.976   8.019   1.271   3.410   0.891  -0.943  H5   Y8J  15  
Y8J  H6   H6   H  0  1  N  N  N  -31.490   9.734   1.051   3.419  -0.889  -0.941  H6   Y8J  16  
Y8J  H7   H7   H  0  1  N  N  N  -32.322  10.361   3.066   1.663  -0.896   0.809  H7   Y8J  17  
Y8J  H8   H8   H  0  1  N  N  N  -33.778   9.320   2.903   1.654   0.884   0.808  H8   Y8J  18  
Y8J  H9   H9   H  0  1  N  N  N  -31.131   7.954   3.319   0.995   0.879  -1.583  H9   Y8J  19  
Y8J  H10  H10  H  0  1  N  N  N  -31.841   8.833   4.715   1.004  -0.901  -1.582  H10  Y8J  20  
Y8J  H11  H11  H  0  1  N  N  N  -32.583   6.176   2.152  -0.734  -2.161  -0.383  H11  Y8J  21  
Y8J  H12  H12  H  0  1  N  N  N  -34.165   4.325   2.648  -3.062  -2.089   0.484  H12  Y8J  22  
Y8J  H13  H13  H  0  1  N  N  N  -35.440   4.358   4.757  -4.133   0.094   0.877  H13  Y8J  23  
#   #
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
Y8J  C01  C02  SING  N  N   1  
Y8J  C02  C03  SING  N  N   2  
Y8J  C03  C04  SING  N  N   3  
Y8J  C06  C07  DOUB  Y  N   4  
Y8J  C06  C05  SING  Y  N   5  
Y8J  C07  C08  SING  Y  N   6  
Y8J  C04  C05  SING  N  N   7  
Y8J  C05  C10  DOUB  Y  N   8  
Y8J  C08  N09  DOUB  Y  N   9  
Y8J  C10  N09  SING  Y  N  10  
Y8J  C10  H1   SING  N  N  11  
Y8J  C01  H2   SING  N  N  12  
Y8J  C01  H3   SING  N  N  13  
Y8J  C01  H4   SING  N  N  14  
Y8J  C02  H5   SING  N  N  15  
Y8J  C02  H6   SING  N  N  16  
Y8J  C03  H7   SING  N  N  17  
Y8J  C03  H8   SING  N  N  18  
Y8J  C04  H9   SING  N  N  19  
Y8J  C04  H10  SING  N  N  20  
Y8J  C06  H11  SING  N  N  21  
Y8J  C07  H12  SING  N  N  22  
Y8J  C08  H13  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
Y8J  InChI             InChI                 1.03   "InChI=1S/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3"  
Y8J  InChIKey          InChI                 1.03   QSNMFWFDOFQASV-UHFFFAOYSA-N  
Y8J  SMILES_CANONICAL  CACTVS                3.385  CCCCc1cccnc1  
Y8J  SMILES            CACTVS                3.385  CCCCc1cccnc1  
Y8J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  CCCCc1cccnc1  
Y8J  SMILES            "OpenEye OEToolkits"  2.0.7  CCCCc1cccnc1  
#
_pdbx_chem_comp_identifier.comp_id          Y8J
_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       3-butylpyridine
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Y8J  "Create component"  2021-02-10  RCSB  
Y8J  "Initial release"   2021-08-25  RCSB  
##
