data_A1ICX
# 
_chem_comp.id                                    A1ICX 
_chem_comp.name                                  "3-[[1-[(3~{R},4~{R})-1-[5-(3-methoxypyridin-4-yl)thiophen-2-yl]carbonyl-3-phenyl-piperidin-4-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H38 N6 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-04 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        666.789 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ICX 
_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        9FIU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1ICX C10 C1  C 0 1 Y N N N N N 164.348 2.115 175.419 8.738   1.886  1.956  C10 A1ICX 1  
A1ICX C15 C2  C 0 1 Y N N N N N 169.466 3.105 173.275 5.663   -0.501 -2.617 C15 A1ICX 2  
A1ICX C17 C3  C 0 1 N N N N N N 170.151 4.813 171.818 3.299   0.296  -2.926 C17 A1ICX 3  
A1ICX C20 C4  C 0 1 Y N N N N N 174.011 6.025 168.396 1.626   -2.460 1.696  C20 A1ICX 4  
A1ICX C21 C5  C 0 1 Y N N N N N 174.715 7.017 167.730 1.493   -2.554 3.069  C21 A1ICX 5  
A1ICX C24 C6  C 0 1 Y N N N N N 171.913 7.086 167.818 0.513   -0.340 1.734  C24 A1ICX 6  
A1ICX C28 C7  C 0 1 N N N N N N 171.992 3.584 164.663 -3.058  -3.442 -0.302 C28 A1ICX 7  
A1ICX C01 C8  C 0 1 N N N N N N 171.260 2.570 169.265 0.057   -1.071 -2.635 C01 A1ICX 8  
A1ICX C02 C9  C 0 1 N N N N N N 171.264 2.790 170.788 0.854   0.184  -3.003 C02 A1ICX 9  
A1ICX C05 C10 C 0 1 N N N N N N 166.691 3.186 176.993 7.521   4.110  0.990  C05 A1ICX 10 
A1ICX C07 C11 C 0 1 Y N N N N N 164.901 2.963 172.787 8.195   -0.621 1.013  C07 A1ICX 11 
A1ICX C11 C12 C 0 1 Y N N N N N 165.656 2.400 175.005 7.802   1.750  0.942  C11 A1ICX 12 
A1ICX C14 C13 C 0 1 Y N N N N N 168.350 2.540 173.770 6.731   -0.456 -1.763 C14 A1ICX 13 
A1ICX C16 C14 C 0 1 Y N N N N N 169.214 4.092 172.406 4.564   0.191  -2.194 C16 A1ICX 14 
A1ICX C19 C15 C 0 1 N N N N N N 172.227 5.021 170.509 2.101   0.008  -0.811 C19 A1ICX 15 
A1ICX C25 C16 C 0 1 Y N N N N N 172.615 6.055 168.434 1.138   -1.351 1.029  C25 A1ICX 16 
A1ICX C29 C17 C 0 1 N N N N N N 172.895 4.577 163.926 -4.011  -2.993 0.810  C29 A1ICX 17 
A1ICX C30 C18 C 0 1 N N N N N N 176.804 3.246 162.181 -7.772  -0.436 0.297  C30 A1ICX 18 
A1ICX C33 C19 C 0 1 N N N N N N 181.224 1.914 162.351 -9.980  3.172  -1.027 C33 A1ICX 19 
A1ICX N09 N1  N 0 1 Y N N N N N 163.297 2.253 174.522 9.355   0.831  2.450  N09 A1ICX 20 
A1ICX O38 O1  O 0 1 N N N N N N 177.396 5.791 164.456 -5.103  1.235  1.746  O38 A1ICX 21 
A1ICX C39 C20 C 0 1 N N N N N N 177.598 4.830 163.724 -6.155  1.032  1.164  C39 A1ICX 22 
A1ICX C37 C21 C 0 1 Y N N N N N 178.816 4.287 163.632 -6.946  2.106  0.695  C37 A1ICX 23 
A1ICX C36 C22 C 0 1 Y N N N N N 179.933 4.621 164.245 -6.826  3.561  0.725  C36 A1ICX 24 
A1ICX C35 C23 C 0 1 Y N N N N N 180.889 3.800 163.837 -7.914  4.051  0.105  C35 A1ICX 25 
A1ICX N34 N2  N 0 1 Y N N N N N 180.370 2.949 162.966 -8.709  3.017  -0.314 N34 A1ICX 26 
A1ICX C32 C24 C 0 1 Y N N N N N 179.079 3.240 162.838 -8.152  1.824  0.040  C32 A1ICX 27 
A1ICX N31 N3  N 0 1 N N N N N N 178.095 2.692 162.105 -8.514  0.543  -0.136 N31 A1ICX 28 
A1ICX N40 N4  N 0 1 N N N N N N 176.578 4.341 163.024 -6.599  -0.228 0.947  N40 A1ICX 29 
A1ICX C41 C25 C 0 1 N N N N N N 175.241 4.944 163.135 -5.811  -1.370 1.416  C41 A1ICX 30 
A1ICX C43 C26 C 0 1 N N N N N N 174.349 4.065 163.984 -4.834  -1.800 0.320  C43 A1ICX 31 
A1ICX C44 C27 C 0 1 N N N N N N 174.805 4.084 165.436 -3.898  -0.636 -0.014 C44 A1ICX 32 
A1ICX C45 C28 C 0 1 N N N N N N 173.920 3.128 166.272 -2.944  -1.058 -1.135 C45 A1ICX 33 
A1ICX O42 O2  O 0 1 N N N N N N 174.435 2.741 163.447 -5.564  -2.174 -0.850 O42 A1ICX 34 
A1ICX N46 N5  N 0 1 N N N N N N 172.476 3.442 166.063 -2.253  -2.290 -0.729 N46 A1ICX 35 
A1ICX C47 C29 C 0 1 N N N N N N 171.574 3.668 167.032 -0.908  -2.361 -0.749 C47 A1ICX 36 
A1ICX O27 O3  O 0 1 N N N N N N 170.394 3.942 166.773 -0.351  -3.402 -0.473 O27 A1ICX 37 
A1ICX C48 C30 C 0 1 N N R N N N 172.069 3.632 168.500 -0.094  -1.146 -1.113 C48 A1ICX 38 
A1ICX C26 C31 C 0 1 N N R N N N 171.886 5.055 169.093 1.289   -1.245 -0.466 C26 A1ICX 39 
A1ICX C22 C32 C 0 1 Y N N N N N 174.010 8.033 167.117 0.872   -1.541 3.775  C22 A1ICX 40 
A1ICX C23 C33 C 0 1 Y N N N N N 172.615 8.069 167.154 0.384   -0.433 3.108  C23 A1ICX 41 
A1ICX N18 N6  N 0 1 N N N N N N 171.167 4.225 171.132 2.128   0.167  -2.271 N18 A1ICX 42 
A1ICX O03 O4  O 0 1 N N N N N N 170.097 6.029 172.031 3.306   0.499  -4.126 O03 A1ICX 43 
A1ICX S04 S1  S 0 1 Y N N N N N 167.629 4.354 172.243 4.897   0.937  -0.637 S04 A1ICX 44 
A1ICX C13 C34 C 0 1 Y N N N N N 167.220 3.102 173.309 6.523   0.269  -0.625 C13 A1ICX 45 
A1ICX C12 C35 C 0 1 Y N N N N N 165.962 2.792 173.678 7.516   0.466  0.450  C12 A1ICX 46 
A1ICX C08 C36 C 0 1 Y N N N N N 163.593 2.680 173.204 9.115   -0.391 2.015  C08 A1ICX 47 
A1ICX O06 O5  O 0 1 N N N N N N 166.691 2.258 175.900 7.173   2.841  0.433  O06 A1ICX 48 
A1ICX H10 H1  H 0 1 N N N N N N 164.158 1.789 176.431 8.966   2.868  2.343  H10 A1ICX 49 
A1ICX H15 H2  H 0 1 N N N N N N 170.463 2.794 173.550 5.689   -1.038 -3.554 H15 A1ICX 50 
A1ICX H20 H3  H 0 1 N N N N N N 174.545 5.225 168.888 2.115   -3.250 1.145  H20 A1ICX 51 
A1ICX H21 H4  H 0 1 N N N N N N 175.794 6.995 167.692 1.874   -3.420 3.590  H21 A1ICX 52 
A1ICX H24 H5  H 0 1 N N N N N N 170.834 7.116 167.859 0.132   0.526  1.214  H24 A1ICX 53 
A1ICX H28 H6  H 0 1 N N N N N N 170.957 3.957 164.666 -2.401  -4.227 0.075  H28 A1ICX 54 
A1ICX H29 H7  H 0 1 N N N N N N 172.028 2.607 164.159 -3.632  -3.821 -1.147 H29 A1ICX 55 
A1ICX H01 H8  H 0 1 N N N N N N 170.219 2.599 168.910 -0.930  -1.023 -3.096 H01 A1ICX 56 
A1ICX H02 H9  H 0 1 N N N N N N 171.692 1.581 169.053 0.584   -1.955 -2.993 H02 A1ICX 57 
A1ICX H03 H10 H 0 1 N N N N N N 170.407 2.259 171.227 1.050   0.191  -4.076 H03 A1ICX 58 
A1ICX H04 H11 H 0 1 N N N N N N 172.198 2.386 171.204 0.286   1.072  -2.728 H04 A1ICX 59 
A1ICX H07 H12 H 0 1 N N N N N N 167.555 2.986 177.644 6.947   4.894  0.495  H07 A1ICX 60 
A1ICX H05 H13 H 0 1 N N N N N N 166.756 4.212 176.602 7.296   4.113  2.057  H05 A1ICX 61 
A1ICX H06 H14 H 0 1 N N N N N N 165.762 3.072 177.571 8.586   4.291  0.843  H06 A1ICX 62 
A1ICX H08 H15 H 0 1 N N N N N N 165.087 3.311 171.782 8.005   -1.625 0.664  H08 A1ICX 63 
A1ICX H14 H16 H 0 1 N N N N N N 168.361 1.716 174.469 7.666   -0.955 -1.973 H14 A1ICX 64 
A1ICX H2A H17 H 0 1 N N N N N N 173.208 4.546 170.660 1.634   0.882  -0.356 H2A A1ICX 65 
A1ICX H19 H18 H 0 1 N N N N N N 172.244 6.038 170.928 3.119   -0.100 -0.436 H19 A1ICX 66 
A1ICX H3A H19 H 0 1 N N N N N N 172.831 5.563 164.409 -4.679  -3.814 1.070  H3A A1ICX 67 
A1ICX H3B H20 H 0 1 N N N N N N 172.574 4.660 162.877 -3.434  -2.702 1.688  H3B A1ICX 68 
A1ICX H30 H21 H 0 1 N N N N N N 175.996 2.831 161.596 -8.105  -1.451 0.138  H30 A1ICX 69 
A1ICX H35 H22 H 0 1 N N N N N N 182.252 2.014 162.729 -9.794  3.187  -2.101 H35 A1ICX 70 
A1ICX H33 H23 H 0 1 N N N N N N 180.835 0.918 162.608 -10.637 2.337  -0.784 H33 A1ICX 71 
A1ICX H34 H24 H 0 1 N N N N N N 181.221 2.038 161.258 -10.454 4.106  -0.727 H34 A1ICX 72 
A1ICX H37 H25 H 0 1 N N N N N N 180.049 5.425 164.957 -6.020  4.133  1.161  H37 A1ICX 73 
A1ICX H36 H26 H 0 1 N N N N N N 181.919 3.821 164.161 -8.128  5.099  -0.041 H36 A1ICX 74 
A1ICX H41 H27 H 0 1 N N N N N N 175.326 5.936 163.602 -5.254  -1.085 2.309  H41 A1ICX 75 
A1ICX H42 H28 H 0 1 N N N N N N 174.803 5.047 162.131 -6.478  -2.199 1.653  H42 A1ICX 76 
A1ICX H44 H29 H 0 1 N N N N N N 175.854 3.757 165.494 -4.487  0.222  -0.340 H44 A1ICX 77 
A1ICX H45 H30 H 0 1 N N N N N N 174.717 5.106 165.834 -3.322  -0.366 0.872  H45 A1ICX 78 
A1ICX H47 H31 H 0 1 N N N N N N 174.114 2.090 165.963 -3.511  -1.240 -2.048 H47 A1ICX 79 
A1ICX H46 H32 H 0 1 N N N N N N 174.166 3.245 167.338 -2.214  -0.268 -1.310 H46 A1ICX 80 
A1ICX H49 H33 H 0 1 N N N N N N 173.886 2.156 163.956 -6.110  -1.464 -1.216 H49 A1ICX 81 
A1ICX H48 H34 H 0 1 N N N N N N 173.136 3.365 168.519 -0.599  -0.249 -0.754 H48 A1ICX 82 
A1ICX H26 H35 H 0 1 N N N N N N 170.815 5.294 169.012 1.805   -2.128 -0.844 H26 A1ICX 83 
A1ICX H22 H36 H 0 1 N N N N N N 174.547 8.814 166.600 0.772   -1.613 4.847  H22 A1ICX 84 
A1ICX H23 H37 H 0 1 N N N N N N 172.084 8.870 166.661 -0.101  0.359  3.659  H23 A1ICX 85 
A1ICX H09 H38 H 0 1 N N N N N N 162.784 2.791 172.497 9.642   -1.225 2.454  H09 A1ICX 86 
# 
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 
A1ICX N31 C30 DOUB N N 1  
A1ICX N31 C32 SING N N 2  
A1ICX C30 N40 SING N N 3  
A1ICX C33 N34 SING N N 4  
A1ICX C32 N34 SING Y N 5  
A1ICX C32 C37 DOUB Y N 6  
A1ICX N34 C35 SING Y N 7  
A1ICX N40 C41 SING N N 8  
A1ICX N40 C39 SING N N 9  
A1ICX C41 C43 SING N N 10 
A1ICX O42 C43 SING N N 11 
A1ICX C37 C39 SING N N 12 
A1ICX C37 C36 SING Y N 13 
A1ICX C39 O38 DOUB N N 14 
A1ICX C35 C36 DOUB Y N 15 
A1ICX C29 C43 SING N N 16 
A1ICX C29 C28 SING N N 17 
A1ICX C43 C44 SING N N 18 
A1ICX C28 N46 SING N N 19 
A1ICX C44 C45 SING N N 20 
A1ICX N46 C45 SING N N 21 
A1ICX N46 C47 SING N N 22 
A1ICX O27 C47 DOUB N N 23 
A1ICX C47 C48 SING N N 24 
A1ICX C22 C23 DOUB Y N 25 
A1ICX C22 C21 SING Y N 26 
A1ICX C23 C24 SING Y N 27 
A1ICX C21 C20 DOUB Y N 28 
A1ICX C24 C25 DOUB Y N 29 
A1ICX C20 C25 SING Y N 30 
A1ICX C25 C26 SING N N 31 
A1ICX C48 C26 SING N N 32 
A1ICX C48 C01 SING N N 33 
A1ICX C26 C19 SING N N 34 
A1ICX C01 C02 SING N N 35 
A1ICX C19 N18 SING N N 36 
A1ICX C02 N18 SING N N 37 
A1ICX N18 C17 SING N N 38 
A1ICX C17 O03 DOUB N N 39 
A1ICX C17 C16 SING N N 40 
A1ICX S04 C16 SING Y N 41 
A1ICX S04 C13 SING Y N 42 
A1ICX C16 C15 DOUB Y N 43 
A1ICX C07 C08 DOUB Y N 44 
A1ICX C07 C12 SING Y N 45 
A1ICX C08 N09 SING Y N 46 
A1ICX C15 C14 SING Y N 47 
A1ICX C13 C12 SING N N 48 
A1ICX C13 C14 DOUB Y N 49 
A1ICX C12 C11 DOUB Y N 50 
A1ICX N09 C10 DOUB Y N 51 
A1ICX C11 C10 SING Y N 52 
A1ICX C11 O06 SING N N 53 
A1ICX O06 C05 SING N N 54 
A1ICX C10 H10 SING N N 55 
A1ICX C15 H15 SING N N 56 
A1ICX C20 H20 SING N N 57 
A1ICX C21 H21 SING N N 58 
A1ICX C24 H24 SING N N 59 
A1ICX C28 H28 SING N N 60 
A1ICX C28 H29 SING N N 61 
A1ICX C01 H01 SING N N 62 
A1ICX C01 H02 SING N N 63 
A1ICX C02 H03 SING N N 64 
A1ICX C02 H04 SING N N 65 
A1ICX C05 H07 SING N N 66 
A1ICX C05 H05 SING N N 67 
A1ICX C05 H06 SING N N 68 
A1ICX C07 H08 SING N N 69 
A1ICX C14 H14 SING N N 70 
A1ICX C19 H2A SING N N 71 
A1ICX C19 H19 SING N N 72 
A1ICX C29 H3A SING N N 73 
A1ICX C29 H3B SING N N 74 
A1ICX C30 H30 SING N N 75 
A1ICX C33 H35 SING N N 76 
A1ICX C33 H33 SING N N 77 
A1ICX C33 H34 SING N N 78 
A1ICX C36 H37 SING N N 79 
A1ICX C35 H36 SING N N 80 
A1ICX C41 H41 SING N N 81 
A1ICX C41 H42 SING N N 82 
A1ICX C44 H44 SING N N 83 
A1ICX C44 H45 SING N N 84 
A1ICX C45 H47 SING N N 85 
A1ICX C45 H46 SING N N 86 
A1ICX O42 H49 SING N N 87 
A1ICX C48 H48 SING N N 88 
A1ICX C26 H26 SING N N 89 
A1ICX C22 H22 SING N N 90 
A1ICX C23 H23 SING N N 91 
A1ICX C08 H09 SING N N 92 
# 
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 
A1ICX InChI            InChI                1.06  "InChI=1S/C36H38N6O5S/c1-39-16-11-27-32(39)38-23-42(34(27)44)22-36(46)13-18-40(19-14-36)33(43)25-12-17-41(21-28(25)24-6-4-3-5-7-24)35(45)31-9-8-30(48-31)26-10-15-37-20-29(26)47-2/h3-11,15-16,20,23,25,28,46H,12-14,17-19,21-22H2,1-2H3/t25-,28+/m1/s1" 
A1ICX InChIKey         InChI                1.06  YORMIOZUKCOGFP-NAKRPHOHSA-N                                                                                                                                                                                                                              
A1ICX SMILES_CANONICAL CACTVS               3.385 "COc1cnccc1c2sc(cc2)C(=O)N3CC[C@H]([C@@H](C3)c4ccccc4)C(=O)N5CCC(O)(CC5)CN6C=Nc7n(C)ccc7C6=O"                                                                                                                                                            
A1ICX SMILES           CACTVS               3.385 "COc1cnccc1c2sc(cc2)C(=O)N3CC[CH]([CH](C3)c4ccccc4)C(=O)N5CCC(O)(CC5)CN6C=Nc7n(C)ccc7C6=O"                                                                                                                                                               
A1ICX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)[C@@H]4CCN(C[C@H]4c5ccccc5)C(=O)c6ccc(s6)c7ccncc7OC)O"                                                                                                                                                              
A1ICX SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)C4CCN(CC4c5ccccc5)C(=O)c6ccc(s6)c7ccncc7OC)O"                                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1ICX 
_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-[[1-[(3~{R},4~{R})-1-[5-(3-methoxypyridin-4-yl)thiophen-2-yl]carbonyl-3-phenyl-piperidin-4-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-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 
A1ICX "Create component" 2024-06-04 PDBE 
A1ICX "Initial release"  2024-11-06 RCSB 
# 
