data_A1LZC
# 
_chem_comp.id                                    A1LZC 
_chem_comp.name                                  "7-[4-chloro-1-(tetrahydropyran-4-ylmethyl)imidazol-2-yl]-5-methyl-2-{[(2R)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}furo[3,2-c]pyridin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H32 Cl N5 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-18 
_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                        538.059 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZC 
_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        8YMG 
_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 
A1LZC O1  O1  O  0 1 N N N N N N -13.932 15.472 -8.956  0.799  -4.387 1.122  O1  A1LZC 1  
A1LZC C1  C1  C  0 1 N N N N N N -14.763 14.573 -8.701  1.223  -3.244 1.150  C1  A1LZC 2  
A1LZC C2  C2  C  0 1 Y N N N N N -16.021 14.796 -8.057  0.561  -2.230 0.425  C2  A1LZC 3  
A1LZC C3  C3  C  0 1 Y N N N N N -16.678 15.978 -7.643  -0.620 -2.179 -0.440 C3  A1LZC 4  
A1LZC C4  C4  C  0 1 N N N N N N -17.444 16.912 -4.481  -3.624 -1.073 -0.293 C4  A1LZC 5  
A1LZC C5  C5  C  0 1 N N N N N N -17.286 17.025 -2.994  -4.694 -0.560 0.677  C5  A1LZC 6  
A1LZC C6  C6  C  0 1 N N N N N N -17.444 16.581 0.181   -7.761 1.146  1.425  C6  A1LZC 7  
A1LZC O2  O2  O  0 1 N N N N N N -15.472 15.565 -1.115  -7.409 -1.235 0.271  O2  A1LZC 8  
A1LZC O3  O3  O  0 1 N N N N N N -17.294 14.100 -0.534  -7.697 0.726  -1.209 O3  A1LZC 9  
A1LZC S1  S1  S  0 1 N N N N N N -16.856 15.389 -0.945  -7.233 0.150  0.004  S1  A1LZC 10 
A1LZC N1  N1  N  0 1 N N N N N N -17.520 15.690 -2.397  -5.590 0.349  -0.053 N1  A1LZC 11 
A1LZC C7  C7  C  0 1 N N N N N N -18.886 15.236 -2.699  -4.988 1.441  -0.834 C7  A1LZC 12 
A1LZC C8  C8  C  0 1 N N N N N N -20.414 14.565 -4.514  -3.161 1.981  -2.453 C8  A1LZC 13 
A1LZC C9  C9  C  0 1 N N R N N N -19.040 15.094 -4.199  -3.907 0.849  -1.745 C9  A1LZC 14 
A1LZC N2  N2  N  0 1 N N N N N N -18.766 16.382 -4.887  -2.961 0.070  -0.935 N2  A1LZC 15 
A1LZC C10 C10 C  0 1 N N N N N N -18.891 16.333 -6.357  -1.816 -0.371 -1.742 C10 A1LZC 16 
A1LZC C11 C11 C  0 1 Y N N N N N -17.848 15.595 -7.097  -0.736 -0.902 -0.835 C11 A1LZC 17 
A1LZC O4  O4  O  0 1 Y N N N N N -17.979 14.215 -7.149  0.254  -0.165 -0.299 O4  A1LZC 18 
A1LZC C12 C12 C  0 1 Y N N N N N -16.856 13.729 -7.767  1.054  -0.924 0.463  C12 A1LZC 19 
A1LZC C13 C13 C  0 1 N N N N N N -16.698 12.215 -3.256  5.135  1.230  -1.752 C13 A1LZC 20 
A1LZC C14 C14 C  0 1 N N N N N N -15.616 11.804 -2.275  5.003  0.961  -3.253 C14 A1LZC 21 
A1LZC O5  O5  O  0 1 N N N N N N -15.894 10.526 -1.771  5.959  -0.027 -3.645 O5  A1LZC 22 
A1LZC C15 C15 C  0 1 N N N N N N -15.915 9.572  -2.829  5.793  -1.289 -2.996 C15 A1LZC 23 
A1LZC C16 C16 C  0 1 N N N N N N -17.000 9.862  -3.837  5.957  -1.110 -1.484 C16 A1LZC 24 
A1LZC C17 C17 C  0 1 N N N N N N -16.843 11.240 -4.398  4.937  -0.082 -0.987 C17 A1LZC 25 
A1LZC C18 C18 C  0 1 N N N N N N -17.984 11.666 -5.326  5.144  0.162  0.509  C18 A1LZC 26 
A1LZC CL1 CL1 CL 0 0 N N N N N N -18.528 7.744  -8.723  2.612  4.462  2.121  CL1 A1LZC 27 
A1LZC N3  N3  N  0 1 Y N N N N N -17.410 10.167 -8.614  2.183  1.778  1.747  N3  A1LZC 28 
A1LZC C19 C19 C  0 1 Y N N N N N -18.185 9.234  -7.972  3.011  2.829  1.686  C19 A1LZC 29 
A1LZC C20 C20 C  0 1 Y N N N N N -18.539 9.672  -6.770  4.206  2.403  1.230  C20 A1LZC 30 
A1LZC N4  N4  N  0 1 Y N N N N N -18.009 10.909 -6.598  4.094  1.054  1.009  N4  A1LZC 31 
A1LZC C21 C21 C  0 1 Y N N N N N -17.318 11.182 -7.760  2.819  0.700  1.342  C21 A1LZC 32 
A1LZC C22 C22 C  0 1 N N N N N N -16.549 12.389 -8.035  2.251  -0.662 1.263  C22 A1LZC 33 
A1LZC C23 C23 C  0 1 N N N N N N -15.355 12.225 -8.678  2.833  -1.697 1.935  C23 A1LZC 34 
A1LZC N5  N5  N  0 1 N N N N N N -14.497 13.253 -9.022  2.319  -2.954 1.877  N5  A1LZC 35 
A1LZC C24 C24 C  0 1 N N N N N N -13.221 12.962 -9.677  2.981  -4.027 2.624  C24 A1LZC 36 
A1LZC H1  H1  H  0 1 N N N N N N -16.313 16.989 -7.745  -1.266 -3.003 -0.706 H1  A1LZC 37 
A1LZC H2  H2  H  0 1 N N N N N N -16.664 16.239 -4.866  -2.888 -1.661 0.254  H2  A1LZC 38 
A1LZC H3  H3  H  0 1 N N N N N N -17.317 17.911 -4.923  -4.093 -1.696 -1.055 H3  A1LZC 39 
A1LZC H5  H4  H  0 1 N N N N N N -16.268 17.367 -2.753  -5.266 -1.401 1.070  H5  A1LZC 40 
A1LZC H4  H5  H  0 1 N N N N N N -18.018 17.743 -2.596  -4.216 -0.024 1.497  H4  A1LZC 41 
A1LZC H7  H6  H  0 1 N N N N N N -17.006 16.396 1.173   -7.275 0.776  2.328  H7  A1LZC 42 
A1LZC H8  H7  H  0 1 N N N N N N -17.157 17.585 -0.165  -7.483 2.187  1.262  H8  A1LZC 43 
A1LZC H6  H8  H  0 1 N N N N N N -18.540 16.515 0.246   -8.843 1.072  1.538  H6  A1LZC 44 
A1LZC H10 H9  H  0 1 N N N N N N -19.611 15.973 -2.322  -5.755 1.923  -1.440 H10 A1LZC 45 
A1LZC H9  H10 H  0 1 N N N N N N -19.066 14.264 -2.216  -4.542 2.171  -0.158 H9  A1LZC 46 
A1LZC H11 H11 H  0 1 N N N N N N -20.571 13.614 -3.985  -2.586 2.551  -1.723 H11 A1LZC 47 
A1LZC H12 H12 H  0 1 N N N N N N -21.171 15.295 -4.190  -2.486 1.561  -3.199 H12 A1LZC 48 
A1LZC H13 H13 H  0 1 N N N N N N -20.504 14.400 -5.598  -3.879 2.639  -2.943 H13 A1LZC 49 
A1LZC H14 H14 H  0 1 N N N N N N -18.303 14.355 -4.546  -4.372 0.200  -2.487 H14 A1LZC 50 
A1LZC H16 H16 H  0 1 N N N N N N -18.887 17.370 -6.725  -2.135 -1.158 -2.426 H16 A1LZC 51 
A1LZC H15 H17 H  0 1 N N N N N N -19.858 15.864 -6.592  -1.428 0.472  -2.314 H15 A1LZC 52 
A1LZC H17 H18 H  0 1 N N N N N N -16.445 13.204 -3.666  6.127  1.629  -1.539 H17 A1LZC 53 
A1LZC H18 H19 H  0 1 N N N N N N -17.656 12.275 -2.719  4.378  1.951  -1.444 H18 A1LZC 54 
A1LZC H20 H20 H  0 1 N N N N N N -14.643 11.791 -2.788  3.998  0.599  -3.471 H20 A1LZC 55 
A1LZC H19 H21 H  0 1 N N N N N N -15.583 12.525 -1.445  5.186  1.882  -3.806 H19 A1LZC 56 
A1LZC H22 H22 H  0 1 N N N N N N -16.086 8.573  -2.402  4.798  -1.680 -3.210 H22 A1LZC 57 
A1LZC H21 H23 H  0 1 N N N N N N -14.942 9.590  -3.341  6.545  -1.988 -3.363 H21 A1LZC 58 
A1LZC H24 H24 H  0 1 N N N N N N -17.981 9.781  -3.346  5.787  -2.064 -0.984 H24 A1LZC 59 
A1LZC H23 H25 H  0 1 N N N N N N -16.938 9.129  -4.655  6.965  -0.759 -1.266 H23 A1LZC 60 
A1LZC H25 H26 H  0 1 N N N N N N -15.912 11.265 -4.983  3.927  -0.456 -1.160 H25 A1LZC 61 
A1LZC H27 H27 H  0 1 N N N N N N -17.867 12.735 -5.557  5.098  -0.788 1.042  H27 A1LZC 62 
A1LZC H26 H28 H  0 1 N N N N N N -18.939 11.506 -4.804  6.119  0.623  0.671  H26 A1LZC 63 
A1LZC H28 H29 H  0 1 N N N N N N -19.144 9.137  -6.053  5.085  3.010  1.069  H28 A1LZC 64 
A1LZC H29 H30 H  0 1 N N N N N N -15.060 11.219 -8.937  3.717  -1.513 2.528  H29 A1LZC 65 
A1LZC H32 H31 H  0 1 N N N N N N -13.146 11.882 -9.871  2.446  -4.964 2.464  H32 A1LZC 66 
A1LZC H30 H32 H  0 1 N N N N N N -13.164 13.510 -10.629 4.008  -4.132 2.275  H30 A1LZC 67 
A1LZC H31 H33 H  0 1 N N N N N N -12.394 13.275 -9.023  2.980  -3.784 3.686  H31 A1LZC 68 
# 
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 
A1LZC C24 N5  SING N N 1  
A1LZC N5  C1  SING N N 2  
A1LZC N5  C23 SING N N 3  
A1LZC O1  C1  DOUB N N 4  
A1LZC CL1 C19 SING N N 5  
A1LZC C1  C2  SING N N 6  
A1LZC C23 C22 DOUB N N 7  
A1LZC N3  C19 SING Y N 8  
A1LZC N3  C21 DOUB Y N 9  
A1LZC C2  C12 DOUB Y N 10 
A1LZC C2  C3  SING Y N 11 
A1LZC C22 C12 SING N N 12 
A1LZC C22 C21 SING N N 13 
A1LZC C19 C20 DOUB Y N 14 
A1LZC C12 O4  SING Y N 15 
A1LZC C21 N4  SING Y N 16 
A1LZC C3  C11 DOUB Y N 17 
A1LZC O4  C11 SING Y N 18 
A1LZC C11 C10 SING N N 19 
A1LZC C20 N4  SING Y N 20 
A1LZC N4  C18 SING N N 21 
A1LZC C10 N2  SING N N 22 
A1LZC C18 C17 SING N N 23 
A1LZC N2  C4  SING N N 24 
A1LZC N2  C9  SING N N 25 
A1LZC C8  C9  SING N N 26 
A1LZC C4  C5  SING N N 27 
A1LZC C17 C16 SING N N 28 
A1LZC C17 C13 SING N N 29 
A1LZC C9  C7  SING N N 30 
A1LZC C16 C15 SING N N 31 
A1LZC C13 C14 SING N N 32 
A1LZC C5  N1  SING N N 33 
A1LZC C15 O5  SING N N 34 
A1LZC C7  N1  SING N N 35 
A1LZC N1  S1  SING N N 36 
A1LZC C14 O5  SING N N 37 
A1LZC O2  S1  DOUB N N 38 
A1LZC S1  O3  DOUB N N 39 
A1LZC S1  C6  SING N N 40 
A1LZC C3  H1  SING N N 41 
A1LZC C4  H2  SING N N 42 
A1LZC C4  H3  SING N N 43 
A1LZC C5  H5  SING N N 44 
A1LZC C5  H4  SING N N 45 
A1LZC C6  H7  SING N N 46 
A1LZC C6  H8  SING N N 47 
A1LZC C6  H6  SING N N 48 
A1LZC C7  H10 SING N N 49 
A1LZC C7  H9  SING N N 50 
A1LZC C8  H11 SING N N 51 
A1LZC C8  H12 SING N N 52 
A1LZC C8  H13 SING N N 53 
A1LZC C9  H14 SING N N 54 
A1LZC C10 H16 SING N N 55 
A1LZC C10 H15 SING N N 56 
A1LZC C13 H17 SING N N 57 
A1LZC C13 H18 SING N N 58 
A1LZC C14 H20 SING N N 59 
A1LZC C14 H19 SING N N 60 
A1LZC C15 H22 SING N N 61 
A1LZC C15 H21 SING N N 62 
A1LZC C16 H24 SING N N 63 
A1LZC C16 H23 SING N N 64 
A1LZC C17 H25 SING N N 65 
A1LZC C18 H27 SING N N 66 
A1LZC C18 H26 SING N N 67 
A1LZC C20 H28 SING N N 68 
A1LZC C23 H29 SING N N 69 
A1LZC C24 H32 SING N N 70 
A1LZC C24 H30 SING N N 71 
A1LZC C24 H31 SING N N 72 
# 
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 
A1LZC InChI            InChI                1.06  "InChI=1S/C24H32ClN5O5S/c1-16-11-30(36(3,32)33)7-6-28(16)13-18-10-19-22(35-18)20(14-27(2)24(19)31)23-26-21(25)15-29(23)12-17-4-8-34-9-5-17/h10,14-17H,4-9,11-13H2,1-3H3/t16-/m1/s1" 
A1LZC InChIKey         InChI                1.06  XJYBADUHHJIETJ-MRXNPFEDSA-N                                                                                                                                                         
A1LZC SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1CN(CCN1Cc2oc3c(c2)C(=O)N(C)C=C3c4nc(Cl)cn4CC5CCOCC5)[S](C)(=O)=O"                                                                                                          
A1LZC SMILES           CACTVS               3.385 "C[CH]1CN(CCN1Cc2oc3c(c2)C(=O)N(C)C=C3c4nc(Cl)cn4CC5CCOCC5)[S](C)(=O)=O"                                                                                                            
A1LZC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CN(CCN1Cc2cc3c(o2)C(=CN(C3=O)C)c4nc(cn4CC5CCOCC5)Cl)S(=O)(=O)C"                                                                                                            
A1LZC SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CN(CCN1Cc2cc3c(o2)C(=CN(C3=O)C)c4nc(cn4CC5CCOCC5)Cl)S(=O)(=O)C"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1LZC 
_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        "7-[4-chloranyl-1-(oxan-4-ylmethyl)imidazol-2-yl]-5-methyl-2-[[(2~{R})-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LZC "Create component" 2024-03-18 PDBJ 
A1LZC "Initial release"  2025-03-12 RCSB 
# 
