data_A1LZJ
# 
_chem_comp.id                                    A1LZJ 
_chem_comp.name                                  "4-[5-(4-azanylpiperidin-1-yl)-8-(4-methylphenyl)pyrido[3,4-b]pyrazin-7-yl]-2-fluoranyl-benzenecarbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H23 F N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-25 
_chem_comp.pdbx_modified_date                    2024-05-17 
_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                        438.499 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZJ 
_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        8YM7 
_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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1LZJ C10  C1  C 0 1 Y N N N N N -67.326 -35.884 -35.918 1.112  1.207  0.023  C10  A1LZJ 1  
A1LZJ C13  C2  C 0 1 Y N N N N N -68.523 -33.997 -37.504 3.169  3.067  -0.087 C13  A1LZJ 2  
A1LZJ C20  C3  C 0 1 Y N N N N N -65.083 -37.431 -33.404 -2.272 -0.170 0.254  C20  A1LZJ 3  
A1LZJ C22  C4  C 0 1 N N N N N N -63.509 -35.606 -32.499 -3.539 1.802  0.426  C22  A1LZJ 4  
A1LZJ C24  C5  C 0 1 N N N N N N -62.046 -36.178 -30.639 -5.894 1.837  -0.405 C24  A1LZJ 5  
A1LZJ C26  C6  C 0 1 N N N N N N -62.817 -37.372 -30.367 -5.853 0.308  -0.470 C26  A1LZJ 6  
A1LZJ C28  C7  C 0 1 Y N N N N N -65.283 -38.839 -33.549 -2.054 -1.613 0.184  C28  A1LZJ 7  
A1LZJ C01  C8  C 0 1 N N N N N N -70.651 -40.103 -39.330 5.794  -2.862 -0.487 C01  A1LZJ 8  
A1LZJ C02  C9  C 0 1 Y N N N N N -69.641 -39.633 -38.291 4.362  -2.412 -0.356 C02  A1LZJ 9  
A1LZJ C03  C10 C 0 1 Y N N N N N -68.429 -39.068 -38.663 3.643  -2.723 0.784  C03  A1LZJ 10 
A1LZJ C04  C11 C 0 1 Y N N N N N -67.530 -38.656 -37.686 2.332  -2.313 0.910  C04  A1LZJ 11 
A1LZJ C05  C12 C 0 1 Y N N N N N -69.967 -39.768 -36.951 3.773  -1.683 -1.375 C05  A1LZJ 12 
A1LZJ C06  C13 C 0 1 Y N N N N N -69.070 -39.350 -35.977 2.463  -1.267 -1.261 C06  A1LZJ 13 
A1LZJ C07  C14 C 0 1 Y N N N N N -67.851 -38.797 -36.341 1.730  -1.583 -0.116 C07  A1LZJ 14 
A1LZJ C08  C15 C 0 1 Y N N N N N -66.857 -38.313 -35.284 0.324  -1.140 0.013  C08  A1LZJ 15 
A1LZJ C09  C16 C 0 1 Y N N N N N -66.620 -36.938 -35.061 0.014  0.216  0.081  C09  A1LZJ 16 
A1LZJ C11  C17 C 0 1 Y N N N N N -68.679 -35.974 -36.280 0.914  2.431  -0.619 C11  A1LZJ 17 
A1LZJ C12  C18 C 0 1 Y N N N N N -69.292 -35.041 -37.096 1.933  3.354  -0.674 C12  A1LZJ 18 
A1LZJ C14  C19 C 0 1 N N N N N N -69.044 -32.865 -38.373 4.230  4.027  -0.143 C14  A1LZJ 19 
A1LZJ C16  C20 C 0 1 Y N N N N N -67.201 -33.908 -37.126 3.366  1.842  0.562  C16  A1LZJ 20 
A1LZJ C18  C21 C 0 1 Y N N N N N -66.568 -34.835 -36.339 2.343  0.919  0.615  C18  A1LZJ 21 
A1LZJ C23  C22 C 0 1 N N N N N N -62.078 -35.714 -32.008 -4.953 2.318  0.703  C23  A1LZJ 22 
A1LZJ C27  C23 C 0 1 N N N N N N -64.219 -37.348 -30.953 -4.414 -0.150 -0.714 C27  A1LZJ 23 
A1LZJ C29  C24 C 0 1 Y N N N N N -66.179 -39.281 -34.493 -0.726 -2.090 0.061  C29  A1LZJ 24 
A1LZJ C31  C25 C 0 1 Y N N N N N -65.728 -41.453 -33.875 -1.509 -4.240 0.044  C31  A1LZJ 25 
A1LZJ C32  C26 C 0 1 Y N N N N N -64.813 -41.016 -32.923 -2.817 -3.770 0.166  C32  A1LZJ 26 
A1LZJ F17  F1  F 0 1 N N N N N N -66.510 -32.826 -37.573 4.560  1.562  1.130  F17  A1LZJ 27 
A1LZJ N15  N1  N 0 1 N N N N N N -69.355 -31.986 -39.025 5.071  4.789  -0.189 N15  A1LZJ 28 
A1LZJ N19  N2  N 0 1 Y N N N N N -65.718 -36.544 -34.163 -1.241 0.649  0.196  N19  A1LZJ 29 
A1LZJ N21  N3  N 0 1 N N N N N N -64.140 -36.978 -32.417 -3.554 0.334  0.373  N21  A1LZJ 30 
A1LZJ N25  N4  N 0 1 N N N N N N -60.664 -36.450 -30.277 -7.264 2.280  -0.113 N25  A1LZJ 31 
A1LZJ N30  N5  N 0 1 Y N N N N N -66.402 -40.616 -34.641 -0.496 -3.401 -0.005 N30  A1LZJ 32 
A1LZJ N33  N6  N 0 1 Y N N N N N -64.593 -39.734 -32.774 -3.065 -2.480 0.233  N33  A1LZJ 33 
A1LZJ H221 H1  H 0 0 N N N N N N -63.520 -35.252 -33.541 -3.190 2.195  -0.529 H221 A1LZJ 34 
A1LZJ H222 H2  H 0 0 N N N N N N -64.068 -34.900 -31.866 -2.870 2.130  1.221  H222 A1LZJ 35 
A1LZJ H241 H3  H 0 0 N N N N N N -62.419 -35.371 -29.991 -5.573 2.251  -1.361 H241 A1LZJ 36 
A1LZJ H262 H4  H 0 0 N N N N N N -62.900 -37.490 -29.276 -6.212 -0.106 0.472  H262 A1LZJ 37 
A1LZJ H261 H5  H 0 0 N N N N N N -62.280 -38.234 -30.789 -6.489 -0.039 -1.286 H261 A1LZJ 38 
A1LZJ H012 H6  H 0 0 N N N N N N -70.461 -41.158 -39.576 6.454  -2.098 -0.076 H012 A1LZJ 39 
A1LZJ H011 H7  H 0 0 N N N N N N -71.669 -39.998 -38.926 5.932  -3.795 0.060  H011 A1LZJ 40 
A1LZJ H013 H8  H 0 0 N N N N N N -70.553 -39.492 -40.239 6.031  -3.019 -1.539 H013 A1LZJ 41 
A1LZJ H031 H9  H 0 0 N N N N N N -68.185 -38.949 -39.708 4.109  -3.289 1.577  H031 A1LZJ 42 
A1LZJ H041 H10 H 0 0 N N N N N N -66.582 -38.226 -37.972 1.772  -2.557 1.801  H041 A1LZJ 43 
A1LZJ H051 H11 H 0 0 N N N N N N -70.916 -40.197 -36.665 4.341  -1.439 -2.260 H051 A1LZJ 44 
A1LZJ H061 H12 H 0 0 N N N N N N -69.322 -39.456 -34.932 2.005  -0.698 -2.056 H061 A1LZJ 45 
A1LZJ H111 H13 H 0 0 N N N N N N -69.263 -36.803 -35.907 -0.041 2.654  -1.072 H111 A1LZJ 46 
A1LZJ H121 H14 H 0 0 N N N N N N -70.326 -35.137 -37.393 1.778  4.300  -1.171 H121 A1LZJ 47 
A1LZJ H181 H15 H 0 0 N N N N N N -65.527 -34.738 -36.068 2.493  -0.026 1.115  H181 A1LZJ 48 
A1LZJ H231 H16 H 0 0 N N N N N N -61.530 -36.425 -32.644 -5.298 1.935  1.664  H231 A1LZJ 49 
A1LZJ H232 H17 H 0 0 N N N N N N -61.600 -34.725 -32.066 -4.945 3.407  0.726  H232 A1LZJ 50 
A1LZJ H271 H18 H 0 0 N N N N N N -64.829 -36.605 -30.418 -4.379 -1.239 -0.747 H271 A1LZJ 51 
A1LZJ H272 H19 H 0 0 N N N N N N -64.678 -38.342 -30.849 -4.060 0.253  -1.663 H272 A1LZJ 52 
A1LZJ H311 H20 H 0 0 N N N N N N -65.893 -42.514 -33.991 -1.326 -5.303 -0.009 H311 A1LZJ 53 
A1LZJ H321 H21 H 0 0 N N N N N N -64.286 -41.731 -32.309 -3.636 -4.473 0.205  H321 A1LZJ 54 
A1LZJ H1   H22 H 0 1 N N N N N N -60.624 -36.772 -29.331 -7.316 3.286  -0.065 H1   A1LZJ 55 
A1LZJ H252 H23 H 0 0 N N N N N N -60.292 -37.152 -30.884 -7.914 1.916  -0.794 H252 A1LZJ 56 
# 
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 
A1LZJ C01 C02  SING N N 1  
A1LZJ N15 C14  TRIP N N 2  
A1LZJ C03 C02  DOUB Y N 3  
A1LZJ C03 C04  SING Y N 4  
A1LZJ C14 C13  SING N N 5  
A1LZJ C02 C05  SING Y N 6  
A1LZJ C04 C07  DOUB Y N 7  
A1LZJ F17 C16  SING N N 8  
A1LZJ C13 C16  SING Y N 9  
A1LZJ C13 C12  DOUB Y N 10 
A1LZJ C16 C18  DOUB Y N 11 
A1LZJ C12 C11  SING Y N 12 
A1LZJ C05 C06  DOUB Y N 13 
A1LZJ C07 C06  SING Y N 14 
A1LZJ C07 C08  SING N N 15 
A1LZJ C18 C10  SING Y N 16 
A1LZJ C11 C10  DOUB Y N 17 
A1LZJ C10 C09  SING N N 18 
A1LZJ C08 C09  DOUB Y N 19 
A1LZJ C08 C29  SING Y N 20 
A1LZJ C09 N19  SING Y N 21 
A1LZJ N30 C29  SING Y N 22 
A1LZJ N30 C31  DOUB Y N 23 
A1LZJ C29 C28  DOUB Y N 24 
A1LZJ N19 C20  DOUB Y N 25 
A1LZJ C31 C32  SING Y N 26 
A1LZJ C28 C20  SING Y N 27 
A1LZJ C28 N33  SING Y N 28 
A1LZJ C20 N21  SING N N 29 
A1LZJ C32 N33  DOUB Y N 30 
A1LZJ C22 N21  SING N N 31 
A1LZJ C22 C23  SING N N 32 
A1LZJ N21 C27  SING N N 33 
A1LZJ C23 C24  SING N N 34 
A1LZJ C27 C26  SING N N 35 
A1LZJ C24 C26  SING N N 36 
A1LZJ C24 N25  SING N N 37 
A1LZJ C22 H221 SING N N 38 
A1LZJ C22 H222 SING N N 39 
A1LZJ C24 H241 SING N N 40 
A1LZJ C26 H262 SING N N 41 
A1LZJ C26 H261 SING N N 42 
A1LZJ C01 H012 SING N N 43 
A1LZJ C01 H011 SING N N 44 
A1LZJ C01 H013 SING N N 45 
A1LZJ C03 H031 SING N N 46 
A1LZJ C04 H041 SING N N 47 
A1LZJ C05 H051 SING N N 48 
A1LZJ C06 H061 SING N N 49 
A1LZJ C11 H111 SING N N 50 
A1LZJ C12 H121 SING N N 51 
A1LZJ C18 H181 SING N N 52 
A1LZJ C23 H231 SING N N 53 
A1LZJ C23 H232 SING N N 54 
A1LZJ C27 H271 SING N N 55 
A1LZJ C27 H272 SING N N 56 
A1LZJ C31 H311 SING N N 57 
A1LZJ C32 H321 SING N N 58 
A1LZJ N25 H1   SING N N 59 
A1LZJ N25 H252 SING N N 60 
# 
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 
A1LZJ InChI            InChI                1.06  "InChI=1S/C26H23FN6/c1-16-2-4-17(5-3-16)22-23(18-6-7-19(15-28)21(27)14-18)32-26(25-24(22)30-10-11-31-25)33-12-8-20(29)9-13-33/h2-7,10-11,14,20H,8-9,12-13,29H2,1H3" 
A1LZJ InChIKey         InChI                1.06  BISBXLFNGMDQKO-UHFFFAOYSA-N                                                                                                                                         
A1LZJ SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1)c2c(nc(N3CCC(N)CC3)c4nccnc24)c5ccc(C#N)c(F)c5"                                                                                                          
A1LZJ SMILES           CACTVS               3.385 "Cc1ccc(cc1)c2c(nc(N3CCC(N)CC3)c4nccnc24)c5ccc(C#N)c(F)c5"                                                                                                          
A1LZJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)c2c3c(c(nc2c4ccc(c(c4)F)C#N)N5CCC(CC5)N)nccn3"                                                                                                          
A1LZJ SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)c2c3c(c(nc2c4ccc(c(c4)F)C#N)N5CCC(CC5)N)nccn3"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1LZJ 
_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-[5-(4-azanylpiperidin-1-yl)-8-(4-methylphenyl)pyrido[3,4-b]pyrazin-7-yl]-2-fluoranyl-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 
A1LZJ "Create component" 2024-03-25 PDBJ 
A1LZJ "Initial release"  2024-05-22 RCSB 
# 
