data_J8O
#

_chem_comp.id                                   J8O
_chem_comp.name                                 "4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H15 N5 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-04-23
_chem_comp.pdbx_modified_date                   2021-11-19
_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                       305.334
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J8O
_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       7EOL
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
J8O  C13  C1   C  0  1  N  N  N  32.091  16.323   3.151  -1.527   0.221  -0.189  C13  J8O   1  
J8O  C15  C2   C  0  1  N  N  N  32.879  15.422   4.059  -0.928   1.429  -0.670  C15  J8O   2  
J8O  C17  C3   C  0  1  Y  N  N  33.051  18.182   4.420  -3.714  -0.773  -0.850  C17  J8O   3  
J8O  C20  C4   C  0  1  Y  N  N  31.483  20.027   3.080  -5.030   0.841   0.995  C20  J8O   4  
J8O  C21  C5   C  0  1  Y  N  N  31.387  18.693   2.764  -3.669   0.936   0.863  C21  J8O   5  
J8O  C22  C6   C  0  1  N  N  N  32.446  21.912   4.385  -7.170  -0.155   0.333  C22  J8O   6  
J8O  C01  C7   C  0  1  Y  N  N  29.828  12.965   0.299   2.583   0.461  -0.550  C01  J8O   7  
J8O  C02  C8   C  0  1  Y  N  N  30.403  11.882   0.973   3.387  -0.628  -0.201  C02  J8O   8  
J8O  C04  C9   C  0  1  Y  N  N  31.531  13.342   2.401   1.522  -1.835   0.368  C04  J8O   9  
J8O  C05  C10  C  0  1  Y  N  N  30.978  14.440   1.737   0.715  -0.746   0.019  C05  J8O  10  
J8O  C08  C11  C  0  1  N  N  N  29.222  10.390  -0.694   5.384   0.730  -0.717  C08  J8O  11  
J8O  C09  C12  C  0  1  N  N  N  27.794  10.156  -0.250   5.700   1.551   0.534  C09  J8O  12  
J8O  C11  C13  C  0  1  N  N  N  30.547   9.396   1.303   5.601  -1.713  -0.065  C11  J8O  13  
J8O  C12  C14  C  0  1  N  N  N  31.273  15.928   2.176  -0.743  -0.840   0.151  C12  J8O  14  
J8O  C14  C15  C  0  1  Y  N  N  32.203  17.788   3.445  -2.997   0.126  -0.056  C14  J8O  15  
J8O  C18  C16  C  0  1  Y  N  N  33.152  19.538   4.734  -5.076  -0.861  -0.728  C18  J8O  16  
J8O  C19  C17  C  0  1  Y  N  N  32.356  20.442   4.050  -5.748  -0.055   0.196  C19  J8O  17  
J8O  N03  N1   N  0  1  Y  N  N  31.237  12.068   2.013   2.833  -1.748   0.249  N03  J8O  18  
J8O  N06  N2   N  0  1  Y  N  N  30.117  14.225   0.702   1.275   0.379  -0.434  N06  J8O  19  
J8O  N07  N3   N  0  1  N  N  N  30.080  10.563   0.552   4.764  -0.539  -0.326  N07  J8O  20  
J8O  N16  N4   N  0  1  N  N  N  33.454  14.764   4.736  -0.452   2.388  -1.051  N16  J8O  21  
J8O  N23  N5   N  0  1  N  N  N  32.516  22.992   4.632  -8.298  -0.234   0.442  N23  J8O  22  
J8O  O10  O1   O  0  1  N  N  N  27.736  10.397   1.121   6.688   0.872   1.312  O10  J8O  23  
J8O  H1   H1   H  0  1  N  N  N  33.646  17.454   4.952  -3.194  -1.395  -1.564  H1   J8O  24  
J8O  H2   H2   H  0  1  N  N  N  30.869  20.749   2.563  -5.548   1.457   1.715  H2   J8O  25  
J8O  H3   H3   H  0  1  N  N  N  30.696  18.353   2.007  -3.114   1.627   1.480  H3   J8O  26  
J8O  H4   H4   H  0  1  N  N  N  29.161  12.798  -0.534   3.036   1.372  -0.912  H4   J8O  27  
J8O  H5   H5   H  0  1  N  N  N  32.200  13.504   3.233   1.072  -2.746   0.734  H5   J8O  28  
J8O  H6   H6   H  0  1  N  N  N  29.578   9.527  -1.276   4.698   1.288  -1.354  H6   J8O  29  
J8O  H7   H7   H  0  1  N  N  N  29.276  11.297  -1.314   6.306   0.530  -1.264  H7   J8O  30  
J8O  H8   H8   H  0  1  N  N  N  27.118  10.843  -0.781   6.079   2.530   0.241  H8   J8O  31  
J8O  H9   H9   H  0  1  N  N  N  27.501   9.117  -0.461   4.793   1.674   1.127  H9   J8O  32  
J8O  H10  H10  H  0  1  N  N  N  31.147   9.729   2.163   5.880  -1.734   0.988  H10  J8O  33  
J8O  H11  H11  H  0  1  N  N  N  29.681   8.820   1.662   5.045  -2.617  -0.312  H11  J8O  34  
J8O  H12  H12  H  0  1  N  N  N  31.163   8.762   0.649   6.501  -1.661  -0.679  H12  J8O  35  
J8O  H13  H13  H  0  1  N  N  N  30.759  16.705   1.630  -1.195  -1.750   0.517  H13  J8O  36  
J8O  H14  H14  H  0  1  N  N  N  33.838  19.876   5.496  -5.631  -1.553  -1.345  H14  J8O  37  
J8O  H15  H15  H  0  1  N  N  N  26.849  10.258   1.430   6.938   1.336   2.123  H15  J8O  38  
#   #
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
J8O  C08  C09  SING  N  N   1  
J8O  C08  N07  SING  N  N   2  
J8O  C09  O10  SING  N  N   3  
J8O  C01  N06  DOUB  Y  N   4  
J8O  C01  C02  SING  Y  N   5  
J8O  N07  C02  SING  N  N   6  
J8O  N07  C11  SING  N  N   7  
J8O  N06  C05  SING  Y  N   8  
J8O  C02  N03  DOUB  Y  N   9  
J8O  C05  C12  SING  N  N  10  
J8O  C05  C04  DOUB  Y  N  11  
J8O  N03  C04  SING  Y  N  12  
J8O  C12  C13  DOUB  N  Z  13  
J8O  C21  C20  DOUB  Y  N  14  
J8O  C21  C14  SING  Y  N  15  
J8O  C20  C19  SING  Y  N  16  
J8O  C13  C14  SING  N  N  17  
J8O  C13  C15  SING  N  N  18  
J8O  C14  C17  DOUB  Y  N  19  
J8O  C19  C22  SING  N  N  20  
J8O  C19  C18  DOUB  Y  N  21  
J8O  C15  N16  TRIP  N  N  22  
J8O  C22  N23  TRIP  N  N  23  
J8O  C17  C18  SING  Y  N  24  
J8O  C17  H1   SING  N  N  25  
J8O  C20  H2   SING  N  N  26  
J8O  C21  H3   SING  N  N  27  
J8O  C01  H4   SING  N  N  28  
J8O  C04  H5   SING  N  N  29  
J8O  C08  H6   SING  N  N  30  
J8O  C08  H7   SING  N  N  31  
J8O  C09  H8   SING  N  N  32  
J8O  C09  H9   SING  N  N  33  
J8O  C11  H10  SING  N  N  34  
J8O  C11  H11  SING  N  N  35  
J8O  C11  H12  SING  N  N  36  
J8O  C12  H13  SING  N  N  37  
J8O  C18  H14  SING  N  N  38  
J8O  O10  H15  SING  N  N  39  
#   #
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
J8O  InChI             InChI                 1.03   "InChI=1S/C17H15N5O/c1-22(6-7-23)17-12-20-16(11-21-17)8-15(10-19)14-4-2-13(9-18)3-5-14/h2-5,8,11-12,23H,6-7H2,1H3/b15-8+"  
J8O  InChIKey          InChI                 1.03   KAAHKPAHANCLED-OVCLIPMQSA-N  
J8O  SMILES_CANONICAL  CACTVS                3.385  "CN(CCO)c1cnc(cn1)\C=C(/C#N)c2ccc(cc2)C#N"  
J8O  SMILES            CACTVS                3.385  "CN(CCO)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N"  
J8O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(CCO)c1cnc(cn1)/C=C(\C#N)/c2ccc(cc2)C#N"  
J8O  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(CCO)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N"  
#
_pdbx_chem_comp_identifier.comp_id          J8O
_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       "4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
J8O  "Create component"  2021-04-23  PDBJ  
J8O  "Initial release"   2021-11-24  RCSB  
##
