data_A1LZZ
# 
_chem_comp.id                                    A1LZZ 
_chem_comp.name                                  "(4R,6S)-N-cyclohexyl-1-methyl-6-[[5-methyl-7-(1-methylpyrazol-3-yl)-4-oxidanylidene-pyrazolo[4,3-c]pyridin-2-yl]methyl]azepane-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H37 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-01 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        479.618 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZZ 
_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        8YME 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1LZZ C1  C1  C 0 1 Y N N N N N -14.591 -2.414  9.534  -5.475 3.068  -0.283 C1  A1LZZ 1  
A1LZZ C2  C2  C 0 1 Y N N N N N -14.930 -1.204  10.041 -4.865 4.274  -0.294 C2  A1LZZ 2  
A1LZZ C3  C3  C 0 1 N N N N N N -14.727 -0.133  12.332 -2.546 5.134  0.124  C3  A1LZZ 3  
A1LZZ N1  N1  N 0 1 Y N N N N N -14.523 -1.167  11.334 -3.566 4.086  0.022  N1  A1LZZ 4  
A1LZZ N2  N2  N 0 1 Y N N N N N -13.954 -2.336  11.688 -3.361 2.717  0.236  N2  A1LZZ 5  
A1LZZ C4  C4  C 0 1 Y N N N N N -13.968 -3.104  10.605 -4.509 2.099  0.053  C4  A1LZZ 6  
A1LZZ O1  O1  O 0 1 N N N N N N -11.516 -8.115  10.679 -5.623 -3.307 0.465  O1  A1LZZ 7  
A1LZZ C5  C5  C 0 1 N N N N N N -12.036 -6.985  10.576 -5.321 -2.130 0.389  C5  A1LZZ 8  
A1LZZ C6  C6  C 0 1 Y N N N N N -13.233 -6.758  9.735  -3.944 -1.702 0.646  C6  A1LZZ 9  
A1LZZ C7  C7  C 0 1 Y N N N N N -13.901 -7.526  8.791  -2.768 -2.326 0.988  C7  A1LZZ 10 
A1LZZ C8  C8  C 0 1 N N N N N N -15.765 -8.501  5.037  0.243  -1.817 -0.970 C8  A1LZZ 11 
A1LZZ C9  C9  C 0 1 N N N N N N -16.832 -9.400  2.979  -0.291 -1.057 -3.182 C9  A1LZZ 12 
A1LZZ N3  N3  N 0 1 N N N N N N -15.873 -8.435  3.556  0.662  -0.979 -2.067 N3  A1LZZ 13 
A1LZZ C10 C10 C 0 1 N N N N N N -14.651 -8.370  2.731  2.042  -1.250 -2.528 C10 A1LZZ 14 
A1LZZ C11 C11 C 0 1 N N N N N N -13.599 -7.370  3.147  3.036  -1.477 -1.375 C11 A1LZZ 15 
A1LZZ C12 C12 C 0 1 N N N N N N -12.599 -2.336  6.289  7.198  1.678  -0.409 C12 A1LZZ 16 
A1LZZ C13 C13 C 0 1 N N N N N N -11.576 -1.281  6.665  8.546  1.955  0.260  C13 A1LZZ 17 
A1LZZ C14 C14 C 0 1 N N N N N N -11.576 -0.145  5.656  9.398  0.685  0.235  C14 A1LZZ 18 
A1LZZ C15 C15 C 0 1 N N N N N N -11.352 -0.657  4.250  8.673  -0.430 0.991  C15 A1LZZ 19 
A1LZZ C16 C16 C 0 1 N N N N N N -12.349 -1.755  3.881  7.325  -0.707 0.322  C16 A1LZZ 20 
A1LZZ C17 C17 C 0 1 N N N N N N -12.316 -2.881  4.899  6.473  0.563  0.347  C17 A1LZZ 21 
A1LZZ N4  N4  N 0 1 N N N N N N -13.263 -3.956  4.579  5.182  0.298  -0.293 N4  A1LZZ 22 
A1LZZ O2  O2  O 0 1 N N N N N N -11.786 -5.462  3.609  4.333  -0.501 1.594  O2  A1LZZ 23 
A1LZZ C18 C18 C 0 1 N N N N N N -12.914 -5.152  4.046  4.173  -0.238 0.421  C18 A1LZZ 24 
A1LZZ C19 C19 C 0 1 N N R N N N -14.053 -6.146  3.986  2.845  -0.511 -0.237 C19 A1LZZ 25 
A1LZZ C20 C20 C 0 1 N N N N N N -14.348 -6.443  5.446  1.876  -1.135 0.791  C20 A1LZZ 26 
A1LZZ C21 C21 C 0 1 N N S N N N -15.658 -7.134  5.765  0.490  -1.053 0.344  C21 A1LZZ 27 
A1LZZ C22 C22 C 0 1 N N N N N N -15.882 -7.208  7.295  -0.416 -1.635 1.432  C22 A1LZZ 28 
A1LZZ N5  N5  N 0 1 Y N N N N N -14.843 -6.758  8.238  -1.817 -1.384 1.086  N5  A1LZZ 29 
A1LZZ N6  N6  N 0 1 Y N N N N N -14.896 -5.489  8.761  -2.365 -0.126 0.808  N6  A1LZZ 30 
A1LZZ C23 C23 C 0 1 Y N N N N N -13.863 -5.500  9.696  -3.638 -0.266 0.539  C23 A1LZZ 31 
A1LZZ C24 C24 C 0 1 N N N N N N -13.394 -4.449  10.583 -4.745 0.640  0.178  C24 A1LZZ 32 
A1LZZ C25 C25 C 0 1 N N N N N N -12.359 -4.722  11.430 -5.975 0.125  -0.035 C25 A1LZZ 33 
A1LZZ N7  N7  N 0 1 N N N N N N -11.760 -5.974  11.438 -6.249 -1.211 0.062  N7  A1LZZ 34 
A1LZZ C26 C26 C 0 1 N N N N N N -10.624 -6.145  12.351 -7.619 -1.663 -0.196 C26 A1LZZ 35 
A1LZZ H1  H1  H 0 1 N N N N N N -14.759 -2.775  8.530  -6.518 2.882  -0.491 H1  A1LZZ 36 
A1LZZ H2  H2  H 0 1 N N N N N N -15.434 -0.410  9.510  -5.334 5.221  -0.516 H2  A1LZZ 37 
A1LZZ H5  H3  H 0 1 N N N N N N -14.358 -0.485  13.306 -2.518 5.515  1.145  H5  A1LZZ 38 
A1LZZ H3  H4  H 0 1 N N N N N N -14.178 0.774   12.038 -1.572 4.719  -0.136 H3  A1LZZ 39 
A1LZZ H4  H5  H 0 1 N N N N N N -15.800 0.096   12.408 -2.790 5.946  -0.560 H4  A1LZZ 40 
A1LZZ H6  H6  H 0 1 N N N N N N -13.696 -8.558  8.548  -2.633 -3.385 1.148  H6  A1LZZ 41 
A1LZZ H7  H7  H 0 1 N N N N N N -14.868 -9.087  5.285  -0.817 -2.047 -1.067 H7  A1LZZ 42 
A1LZZ H8  H8  H 0 1 N N N N N N -16.658 -9.018  5.418  0.822  -2.741 -0.971 H8  A1LZZ 43 
A1LZZ H11 H9  H 0 1 N N N N N N -16.853 -9.287  1.885  -1.273 -0.726 -2.845 H11 A1LZZ 44 
A1LZZ H9  H10 H 0 1 N N N N N N -16.522 -10.423 3.236  0.049  -0.416 -3.996 H9  A1LZZ 45 
A1LZZ H10 H11 H 0 1 N N N N N N -17.836 -9.208  3.386  -0.355 -2.087 -3.534 H10 A1LZZ 46 
A1LZZ H12 H13 H 0 1 N N N N N N -14.186 -9.367  2.746  2.031  -2.138 -3.160 H12 A1LZZ 47 
A1LZZ H13 H14 H 0 1 N N N N N N -14.956 -8.123  1.703  2.384  -0.404 -3.124 H13 A1LZZ 48 
A1LZZ H14 H15 H 0 1 N N N N N N -12.847 -7.912  3.739  2.911  -2.492 -0.999 H14 A1LZZ 49 
A1LZZ H15 H16 H 0 1 N N N N N N -13.133 -6.983  2.229  4.050  -1.370 -1.761 H15 A1LZZ 50 
A1LZZ H16 H17 H 0 1 N N N N N N -13.603 -1.888  6.304  6.591  2.583  -0.391 H16 A1LZZ 51 
A1LZZ H17 H18 H 0 1 N N N N N N -12.554 -3.160  7.017  7.361  1.371  -1.442 H17 A1LZZ 52 
A1LZZ H19 H19 H 0 1 N N N N N N -11.821 -0.880  7.660  9.062  2.750  -0.279 H19 A1LZZ 53 
A1LZZ H18 H20 H 0 1 N N N N N N -10.577 -1.741  6.691  8.383  2.263  1.293  H18 A1LZZ 54 
A1LZZ H20 H21 H 0 1 N N N N N N -12.546 0.372   5.699  9.561  0.377  -0.798 H20 A1LZZ 55 
A1LZZ H21 H22 H 0 1 N N N N N N -10.773 0.561   5.912  10.358 0.882  0.711  H21 A1LZZ 56 
A1LZZ H22 H23 H 0 1 N N N N N N -11.465 0.179   3.544  9.280  -1.336 0.973  H22 A1LZZ 57 
A1LZZ H23 H24 H 0 1 N N N N N N -10.332 -1.063  4.177  8.510  -0.123 2.024  H23 A1LZZ 58 
A1LZZ H24 H25 H 0 1 N N N N N N -13.362 -1.327  3.851  7.488  -1.015 -0.711 H24 A1LZZ 59 
A1LZZ H25 H26 H 0 1 N N N N N N -12.091 -2.157  2.890  6.809  -1.502 0.861  H25 A1LZZ 60 
A1LZZ H26 H27 H 0 1 N N N N N N -11.300 -3.302  4.903  6.310  0.871  1.380  H26 A1LZZ 61 
A1LZZ H27 H28 H 0 1 N N N N N N -14.232 -3.795  4.767  5.054  0.508  -1.231 H27 A1LZZ 62 
A1LZZ H28 H29 H 0 1 N N N N N N -14.932 -5.683  3.513  2.427  0.422  -0.616 H28 A1LZZ 63 
A1LZZ H29 H30 H 0 1 N N N N N N -13.537 -7.083  5.823  2.140  -2.182 0.939  H29 A1LZZ 64 
A1LZZ H30 H31 H 0 1 N N N N N N -14.340 -5.485  5.986  1.975  -0.608 1.740  H30 A1LZZ 65 
A1LZZ H31 H32 H 0 1 N N N N N N -16.461 -6.501  5.361  0.229  -0.005 0.196  H31 A1LZZ 66 
A1LZZ H32 H33 H 0 1 N N N N N N -16.779 -6.608  7.509  -0.247 -2.709 1.509  H32 A1LZZ 67 
A1LZZ H33 H34 H 0 1 N N N N N N -16.082 -8.264  7.531  -0.187 -1.161 2.387  H33 A1LZZ 68 
A1LZZ H34 H35 H 0 1 N N N N N N -12.002 -3.955  12.102 -6.777 0.798  -0.298 H34 A1LZZ 69 
A1LZZ H37 H36 H 0 1 N N N N N N -10.524 -5.251  12.984 -7.673 -2.744 -0.075 H37 A1LZZ 70 
A1LZZ H35 H37 H 0 1 N N N N N N -10.794 -7.027  12.986 -8.299 -1.183 0.508  H35 A1LZZ 71 
A1LZZ H36 H38 H 0 1 N N N N N N -9.702  -6.286  11.767 -7.903 -1.396 -1.214 H36 A1LZZ 72 
# 
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 
A1LZZ C1  C4  SING Y N 1  
A1LZZ C1  C2  DOUB Y N 2  
A1LZZ C2  N1  SING Y N 3  
A1LZZ C3  N1  SING N N 4  
A1LZZ N1  N2  SING Y N 5  
A1LZZ N2  C4  DOUB Y N 6  
A1LZZ C4  C24 SING N N 7  
A1LZZ C6  C23 SING Y N 8  
A1LZZ O1  C5  DOUB N N 9  
A1LZZ C5  N7  SING N N 10 
A1LZZ C5  C6  SING N N 11 
A1LZZ C6  C7  DOUB Y N 12 
A1LZZ C7  N5  SING Y N 13 
A1LZZ C8  C21 SING N N 14 
A1LZZ C8  N3  SING N N 15 
A1LZZ C9  N3  SING N N 16 
A1LZZ N3  C10 SING N N 17 
A1LZZ C10 C11 SING N N 18 
A1LZZ C11 C19 SING N N 19 
A1LZZ C12 C17 SING N N 20 
A1LZZ C12 C13 SING N N 21 
A1LZZ C13 C14 SING N N 22 
A1LZZ C14 C15 SING N N 23 
A1LZZ C15 C16 SING N N 24 
A1LZZ C16 C17 SING N N 25 
A1LZZ C17 N4  SING N N 26 
A1LZZ N4  C18 SING N N 27 
A1LZZ O2  C18 DOUB N N 28 
A1LZZ C18 C19 SING N N 29 
A1LZZ C19 C20 SING N N 30 
A1LZZ C20 C21 SING N N 31 
A1LZZ C21 C22 SING N N 32 
A1LZZ C22 N5  SING N N 33 
A1LZZ N5  N6  SING Y N 34 
A1LZZ N6  C23 DOUB Y N 35 
A1LZZ C23 C24 SING N N 36 
A1LZZ C24 C25 DOUB N N 37 
A1LZZ C25 N7  SING N N 38 
A1LZZ N7  C26 SING N N 39 
A1LZZ C1  H1  SING N N 40 
A1LZZ C2  H2  SING N N 41 
A1LZZ C3  H5  SING N N 42 
A1LZZ C3  H3  SING N N 43 
A1LZZ C3  H4  SING N N 44 
A1LZZ C7  H6  SING N N 45 
A1LZZ C8  H7  SING N N 46 
A1LZZ C8  H8  SING N N 47 
A1LZZ C9  H11 SING N N 48 
A1LZZ C9  H9  SING N N 49 
A1LZZ C9  H10 SING N N 50 
A1LZZ C10 H12 SING N N 51 
A1LZZ C10 H13 SING N N 52 
A1LZZ C11 H14 SING N N 53 
A1LZZ C11 H15 SING N N 54 
A1LZZ C12 H16 SING N N 55 
A1LZZ C12 H17 SING N N 56 
A1LZZ C13 H19 SING N N 57 
A1LZZ C13 H18 SING N N 58 
A1LZZ C14 H20 SING N N 59 
A1LZZ C14 H21 SING N N 60 
A1LZZ C15 H22 SING N N 61 
A1LZZ C15 H23 SING N N 62 
A1LZZ C16 H24 SING N N 63 
A1LZZ C16 H25 SING N N 64 
A1LZZ C17 H26 SING N N 65 
A1LZZ N4  H27 SING N N 66 
A1LZZ C19 H28 SING N N 67 
A1LZZ C20 H29 SING N N 68 
A1LZZ C20 H30 SING N N 69 
A1LZZ C21 H31 SING N N 70 
A1LZZ C22 H32 SING N N 71 
A1LZZ C22 H33 SING N N 72 
A1LZZ C25 H34 SING N N 73 
A1LZZ C26 H37 SING N N 74 
A1LZZ C26 H35 SING N N 75 
A1LZZ C26 H36 SING N N 76 
# 
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 
A1LZZ InChI            InChI                1.06  "InChI=1S/C26H37N7O2/c1-30-11-9-19(25(34)27-20-7-5-4-6-8-20)13-18(14-30)15-33-17-22-24(29-33)21(16-31(2)26(22)35)23-10-12-32(3)28-23/h10,12,16-20H,4-9,11,13-15H2,1-3H3,(H,27,34)/t18-,19-/m0/s1" 
A1LZZ InChIKey         InChI                1.06  DFZFJCROMQNFGV-OALUTQOASA-N                                                                                                                                                                       
A1LZZ SMILES_CANONICAL CACTVS               3.385 "CN1CC[C@@H](C[C@@H](C1)Cn2cc3C(=O)N(C)C=C(c4ccn(C)n4)c3n2)C(=O)NC5CCCCC5"                                                                                                                        
A1LZZ SMILES           CACTVS               3.385 "CN1CC[CH](C[CH](C1)Cn2cc3C(=O)N(C)C=C(c4ccn(C)n4)c3n2)C(=O)NC5CCCCC5"                                                                                                                            
A1LZZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1ccc(n1)C2=CN(C(=O)c3c2nn(c3)C[C@H]4C[C@H](CCN(C4)C)C(=O)NC5CCCCC5)C"                                                                                                                          
A1LZZ SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1ccc(n1)C2=CN(C(=O)c3c2nn(c3)CC4CC(CCN(C4)C)C(=O)NC5CCCCC5)C"                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1LZZ 
_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~{R},6~{S})-~{N}-cyclohexyl-1-methyl-6-[[5-methyl-7-(1-methylpyrazol-3-yl)-4-oxidanylidene-pyrazolo[4,3-c]pyridin-2-yl]methyl]azepane-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LZZ "Create component" 2024-04-01 PDBJ 
A1LZZ "Initial release"  2025-03-12 RCSB 
# 
