data_A1A2B
# 
_chem_comp.id                                    A1A2B 
_chem_comp.name                                  "4-{(3S)-9-(cyclohexylmethyl)-5-[(3R,5R)-4-(3-fluoro-5-methoxyphenyl)-3,5-dimethylpiperazine-1-sulfonyl]-3-methyl-1,5,9-triazacyclododecane-1-sulfonyl}-N,N-dimethylaniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H61 F N6 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-16 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        765.057 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A2B 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A2B C13  C1  C 0 1 N N N N N N ? ? ? 2.687  -0.132 -1.880 C13  A1A2B 1   
A1A2B C20  C2  C 0 1 N N N N N N ? ? ? -1.213 0.966  2.169  C20  A1A2B 2   
A1A2B C21  C3  C 0 1 N N N N N N ? ? ? -1.930 0.507  3.440  C21  A1A2B 3   
A1A2B C24  C4  C 0 1 N N N N N N ? ? ? -3.518 2.083  1.559  C24  A1A2B 4   
A1A2B C26  C5  C 0 1 N N N N N N ? ? ? -4.423 4.311  2.237  C26  A1A2B 5   
A1A2B C28  C6  C 0 1 N N N N N N ? ? ? -3.602 3.954  -0.095 C28  A1A2B 6   
A1A2B C01  C7  C 0 1 Y N N N N N ? ? ? 6.174  -0.891 0.378  C01  A1A2B 7   
A1A2B C02  C8  C 0 1 Y N N N N N ? ? ? 7.421  -1.230 0.873  C02  A1A2B 8   
A1A2B C04  C9  C 0 1 Y N N N N N ? ? ? 8.494  -0.373 0.698  C04  A1A2B 9   
A1A2B C05  C10 C 0 1 Y N N N N N ? ? ? 8.321  0.828  0.026  C05  A1A2B 10  
A1A2B C07  C11 C 0 1 N N N N N N ? ? ? 10.631 1.252  0.394  C07  A1A2B 11  
A1A2B C08  C12 C 0 1 Y N N N N N ? ? ? 7.074  1.171  -0.470 C08  A1A2B 12  
A1A2B C09  C13 C 0 1 Y N N N N N ? ? ? 5.998  0.311  -0.295 C09  A1A2B 13  
A1A2B C11  C14 C 0 1 N N R N N N ? ? ? 3.978  -0.549 -1.166 C11  A1A2B 14  
A1A2B C12  C15 C 0 1 N N N N N N ? ? ? 4.818  -1.422 -2.100 C12  A1A2B 15  
A1A2B C19  C16 C 0 1 N N N N N N ? ? ? 0.161  0.298  2.088  C19  A1A2B 16  
A1A2B C23  C17 C 0 1 N N N N N N ? ? ? -3.655 0.570  1.743  C23  A1A2B 17  
A1A2B C25  C18 C 0 1 N N N N N N ? ? ? -4.561 2.798  2.421  C25  A1A2B 18  
A1A2B C27  C19 C 0 1 N N N N N N ? ? ? -4.645 4.668  0.766  C27  A1A2B 19  
A1A2B C29  C20 C 0 1 N N N N N N ? ? ? -3.739 2.441  0.088  C29  A1A2B 20  
A1A2B C30  C21 C 0 1 N N N N N N ? ? ? -3.651 -1.195 3.400  C30  A1A2B 21  
A1A2B C31  C22 C 0 1 N N N N N N ? ? ? -4.164 -1.856 2.118  C31  A1A2B 22  
A1A2B C32  C23 C 0 1 N N N N N N ? ? ? -3.549 -3.250 1.982  C32  A1A2B 23  
A1A2B C37  C24 C 0 1 Y N N N N N ? ? ? -3.763 -1.596 -1.305 C37  A1A2B 24  
A1A2B C38  C25 C 0 1 Y N N N N N ? ? ? -4.862 -0.797 -1.045 C38  A1A2B 25  
A1A2B C39  C26 C 0 1 Y N N N N N ? ? ? -4.869 0.523  -1.450 C39  A1A2B 26  
A1A2B C40  C27 C 0 1 Y N N N N N ? ? ? -3.770 1.048  -2.119 C40  A1A2B 27  
A1A2B C42  C28 C 0 1 N N N N N N ? ? ? -2.559 2.981  -3.088 C42  A1A2B 28  
A1A2B C43  C29 C 0 1 N N N N N N ? ? ? -4.994 3.185  -2.404 C43  A1A2B 29  
A1A2B C44  C30 C 0 1 Y N N N N N ? ? ? -2.669 0.243  -2.378 C44  A1A2B 30  
A1A2B C45  C31 C 0 1 Y N N N N N ? ? ? -2.669 -1.076 -1.971 C45  A1A2B 31  
A1A2B C46  C32 C 0 1 N N N N N N ? ? ? -1.426 -3.504 0.700  C46  A1A2B 32  
A1A2B C47  C33 C 0 1 N N S N N N ? ? ? -0.791 -2.338 -0.060 C47  A1A2B 33  
A1A2B C48  C34 C 0 1 N N N N N N ? ? ? -0.297 -2.827 -1.423 C48  A1A2B 34  
A1A2B C49  C35 C 0 1 N N N N N N ? ? ? 0.390  -1.789 0.743  C49  A1A2B 35  
A1A2B C50  C36 C 0 1 N N N N N N ? ? ? 2.708  1.985  -0.504 C50  A1A2B 36  
A1A2B C51  C37 C 0 1 N N R N N N ? ? ? 3.998  1.484  0.155  C51  A1A2B 37  
A1A2B C52  C38 C 0 1 N N N N N N ? ? ? 3.650  0.655  1.393  C52  A1A2B 38  
A1A2B F03  F1  F 0 1 N N N N N N ? ? ? 7.592  -2.400 1.528  F03  A1A2B 39  
A1A2B N10  N1  N 0 1 N N N N N N ? ? ? 4.741  0.652  -0.800 N10  A1A2B 40  
A1A2B N14  N2  N 0 1 N N N N N N ? ? ? 1.969  0.825  -1.024 N14  A1A2B 41  
A1A2B N18  N3  N 0 1 N N N N N N ? ? ? 0.306  -0.300 0.731  N18  A1A2B 42  
A1A2B N22  N4  N 0 1 N N N N N N ? ? ? -3.336 0.214  3.132  N22  A1A2B 43  
A1A2B N33  N5  N 0 1 N N N N N N ? ? ? -2.907 -3.345 0.640  N33  A1A2B 44  
A1A2B N41  N6  N 0 1 N N N N N N ? ? ? -3.774 2.383  -2.530 N41  A1A2B 45  
A1A2B O06  O1  O 0 1 N N N N N N ? ? ? 9.375  1.669  -0.144 O06  A1A2B 46  
A1A2B O16  O2  O 0 1 N N N N N N ? ? ? -0.149 1.883  -0.327 O16  A1A2B 47  
A1A2B O17  O3  O 0 1 N N N N N N ? ? ? -0.169 -0.213 -1.689 O17  A1A2B 48  
A1A2B O35  O4  O 0 1 N N N N N N ? ? ? -5.101 -3.604 -0.458 O35  A1A2B 49  
A1A2B O36  O5  O 0 1 N N N N N N ? ? ? -2.991 -3.994 -1.739 O36  A1A2B 50  
A1A2B S15  S1  S 0 1 N N N N N N ? ? ? 0.370  0.601  -0.657 S15  A1A2B 51  
A1A2B S34  S2  S 0 1 N N N N N N ? ? ? -3.756 -3.278 -0.780 S34  A1A2B 52  
A1A2B H131 H1  H 0 0 N N N N N N ? ? ? 2.931  0.340  -2.832 H131 A1A2B 53  
A1A2B H132 H2  H 0 0 N N N N N N ? ? ? 2.063  -1.008 -2.055 H132 A1A2B 54  
A1A2B H201 H3  H 0 0 N N N N N N ? ? ? -1.805 0.686  1.297  H201 A1A2B 55  
A1A2B H202 H4  H 0 0 N N N N N N ? ? ? -1.090 2.049  2.191  H202 A1A2B 56  
A1A2B H212 H5  H 0 0 N N N N N N ? ? ? -1.447 -0.391 3.825  H212 A1A2B 57  
A1A2B H211 H6  H 0 0 N N N N N N ? ? ? -1.880 1.297  4.190  H211 A1A2B 58  
A1A2B H241 H7  H 0 0 N N N N N N ? ? ? -2.519 2.397  1.863  H241 A1A2B 59  
A1A2B H262 H8  H 0 0 N N N N N N ? ? ? -5.166 4.820  2.851  H262 A1A2B 60  
A1A2B H261 H9  H 0 0 N N N N N N ? ? ? -3.424 4.624  2.541  H261 A1A2B 61  
A1A2B H282 H10 H 0 0 N N N N N N ? ? ? -3.760 4.208  -1.143 H282 A1A2B 62  
A1A2B H281 H11 H 0 0 N N N N N N ? ? ? -2.603 4.267  0.209  H281 A1A2B 63  
A1A2B H011 H12 H 0 0 N N N N N N ? ? ? 5.339  -1.563 0.511  H011 A1A2B 64  
A1A2B H041 H13 H 0 0 N N N N N N ? ? ? 9.466  -0.640 1.085  H041 A1A2B 65  
A1A2B H072 H14 H 0 0 N N N N N N ? ? ? 11.385 2.013  0.189  H072 A1A2B 66  
A1A2B H071 H15 H 0 0 N N N N N N ? ? ? 10.538 1.115  1.471  H071 A1A2B 67  
A1A2B H073 H16 H 0 0 N N N N N N ? ? ? 10.930 0.311  -0.068 H073 A1A2B 68  
A1A2B H081 H17 H 0 0 N N N N N N ? ? ? 6.938  2.107  -0.993 H081 A1A2B 69  
A1A2B H111 H18 H 0 0 N N N N N N ? ? ? 3.730  -1.112 -0.266 H111 A1A2B 70  
A1A2B H122 H19 H 0 0 N N N N N N ? ? ? 5.145  -0.830 -2.955 H122 A1A2B 71  
A1A2B H121 H20 H 0 0 N N N N N N ? ? ? 5.690  -1.795 -1.562 H121 A1A2B 72  
A1A2B H123 H21 H 0 0 N N N N N N ? ? ? 4.219  -2.263 -2.448 H123 A1A2B 73  
A1A2B H192 H22 H 0 0 N N N N N N ? ? ? 0.941  1.041  2.249  H192 A1A2B 74  
A1A2B H191 H23 H 0 0 N N N N N N ? ? ? 0.235  -0.484 2.845  H191 A1A2B 75  
A1A2B H231 H24 H 0 0 N N N N N N ? ? ? -4.678 0.268  1.516  H231 A1A2B 76  
A1A2B H232 H25 H 0 0 N N N N N N ? ? ? -2.968 0.059  1.069  H232 A1A2B 77  
A1A2B H252 H26 H 0 0 N N N N N N ? ? ? -5.559 2.485  2.117  H252 A1A2B 78  
A1A2B H251 H27 H 0 0 N N N N N N ? ? ? -4.403 2.543  3.469  H251 A1A2B 79  
A1A2B H272 H28 H 0 0 N N N N N N ? ? ? -5.643 4.355  0.463  H272 A1A2B 80  
A1A2B H271 H29 H 0 0 N N N N N N ? ? ? -4.547 5.746  0.636  H271 A1A2B 81  
A1A2B H292 H30 H 0 0 N N N N N N ? ? ? -2.996 1.931  -0.525 H292 A1A2B 82  
A1A2B H291 H31 H 0 0 N N N N N N ? ? ? -4.738 2.127  -0.215 H291 A1A2B 83  
A1A2B H302 H32 H 0 0 N N N N N N ? ? ? -4.418 -1.256 4.172  H302 A1A2B 84  
A1A2B H301 H33 H 0 0 N N N N N N ? ? ? -2.752 -1.710 3.739  H301 A1A2B 85  
A1A2B H312 H34 H 0 0 N N N N N N ? ? ? -5.250 -1.940 2.163  H312 A1A2B 86  
A1A2B H311 H35 H 0 0 N N N N N N ? ? ? -3.881 -1.248 1.258  H311 A1A2B 87  
A1A2B H321 H36 H 0 0 N N N N N N ? ? ? -2.801 -3.400 2.760  H321 A1A2B 88  
A1A2B H322 H37 H 0 0 N N N N N N ? ? ? -4.329 -4.006 2.071  H322 A1A2B 89  
A1A2B H381 H38 H 0 0 N N N N N N ? ? ? -5.715 -1.206 -0.525 H381 A1A2B 90  
A1A2B H391 H39 H 0 0 N N N N N N ? ? ? -5.727 1.147  -1.247 H391 A1A2B 91  
A1A2B H421 H40 H 0 0 N N N N N N ? ? ? -2.546 2.838  -4.169 H421 A1A2B 92  
A1A2B H422 H41 H 0 0 N N N N N N ? ? ? -2.542 4.048  -2.862 H422 A1A2B 93  
A1A2B H423 H42 H 0 0 N N N N N N ? ? ? -1.684 2.503  -2.648 H423 A1A2B 94  
A1A2B H433 H43 H 0 0 N N N N N N ? ? ? -5.230 3.323  -1.349 H433 A1A2B 95  
A1A2B H431 H44 H 0 0 N N N N N N ? ? ? -4.839 4.157  -2.872 H431 A1A2B 96  
A1A2B H432 H45 H 0 0 N N N N N N ? ? ? -5.819 2.672  -2.898 H432 A1A2B 97  
A1A2B H441 H46 H 0 0 N N N N N N ? ? ? -1.814 0.648  -2.899 H441 A1A2B 98  
A1A2B H451 H47 H 0 0 N N N N N N ? ? ? -1.812 -1.703 -2.172 H451 A1A2B 99  
A1A2B H461 H48 H 0 0 N N N N N N ? ? ? -1.138 -4.447 0.235  H461 A1A2B 100 
A1A2B H462 H49 H 0 0 N N N N N N ? ? ? -1.095 -3.490 1.739  H462 A1A2B 101 
A1A2B H471 H50 H 0 0 N N N N N N ? ? ? -1.531 -1.551 -0.203 H471 A1A2B 102 
A1A2B H483 H51 H 0 0 N N N N N N ? ? ? -1.146 -3.166 -2.017 H483 A1A2B 103 
A1A2B H482 H52 H 0 0 N N N N N N ? ? ? 0.206  -2.011 -1.942 H482 A1A2B 104 
A1A2B H481 H53 H 0 0 N N N N N N ? ? ? 0.401  -3.652 -1.283 H481 A1A2B 105 
A1A2B H492 H54 H 0 0 N N N N N N ? ? ? 0.338  -2.152 1.769  H492 A1A2B 106 
A1A2B H491 H55 H 0 0 N N N N N N ? ? ? 1.327  -2.108 0.286  H491 A1A2B 107 
A1A2B H502 H56 H 0 0 N N N N N N ? ? ? 2.098  2.507  0.234  H502 A1A2B 108 
A1A2B H501 H57 H 0 0 N N N N N N ? ? ? 2.951  2.662  -1.323 H501 A1A2B 109 
A1A2B H511 H58 H 0 0 N N N N N N ? ? ? 4.611  2.337  0.449  H511 A1A2B 110 
A1A2B H523 H59 H 0 0 N N N N N N ? ? ? 3.108  -0.240 1.090  H523 A1A2B 111 
A1A2B H521 H60 H 0 0 N N N N N N ? ? ? 4.567  0.368  1.908  H521 A1A2B 112 
A1A2B H522 H61 H 0 0 N N N N N N ? ? ? 3.028  1.248  2.064  H522 A1A2B 113 
# 
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 
A1A2B F03 C02  SING N N 1   
A1A2B C04 C02  DOUB Y N 2   
A1A2B C04 C05  SING Y N 3   
A1A2B C07 O06  SING N N 4   
A1A2B C02 C01  SING Y N 5   
A1A2B O06 C05  SING N N 6   
A1A2B C05 C08  DOUB Y N 7   
A1A2B C01 C09  DOUB Y N 8   
A1A2B C08 C09  SING Y N 9   
A1A2B C09 N10  SING N N 10  
A1A2B C52 C51  SING N N 11  
A1A2B N10 C51  SING N N 12  
A1A2B N10 C11  SING N N 13  
A1A2B C51 C50  SING N N 14  
A1A2B C11 C12  SING N N 15  
A1A2B C11 C13  SING N N 16  
A1A2B C50 N14  SING N N 17  
A1A2B C13 N14  SING N N 18  
A1A2B N14 S15  SING N N 19  
A1A2B C21 C20  SING N N 20  
A1A2B C21 N22  SING N N 21  
A1A2B C20 C19  SING N N 22  
A1A2B C19 N18  SING N N 23  
A1A2B O17 S15  DOUB N N 24  
A1A2B N22 C30  SING N N 25  
A1A2B N22 C23  SING N N 26  
A1A2B S15 N18  SING N N 27  
A1A2B S15 O16  DOUB N N 28  
A1A2B C30 C31  SING N N 29  
A1A2B N18 C49  SING N N 30  
A1A2B O35 S34  DOUB N N 31  
A1A2B C23 C24  SING N N 32  
A1A2B O36 S34  DOUB N N 33  
A1A2B S34 N33  SING N N 34  
A1A2B S34 C37  SING N N 35  
A1A2B C49 C47  SING N N 36  
A1A2B C25 C26  SING N N 37  
A1A2B C25 C24  SING N N 38  
A1A2B C26 C27  SING N N 39  
A1A2B C24 C29  SING N N 40  
A1A2B C31 C32  SING N N 41  
A1A2B N33 C32  SING N N 42  
A1A2B N33 C46  SING N N 43  
A1A2B C47 C46  SING N N 44  
A1A2B C47 C48  SING N N 45  
A1A2B C37 C45  DOUB Y N 46  
A1A2B C37 C38  SING Y N 47  
A1A2B C27 C28  SING N N 48  
A1A2B C29 C28  SING N N 49  
A1A2B C45 C44  SING Y N 50  
A1A2B C38 C39  DOUB Y N 51  
A1A2B C44 C40  DOUB Y N 52  
A1A2B C39 C40  SING Y N 53  
A1A2B C40 N41  SING N N 54  
A1A2B N41 C43  SING N N 55  
A1A2B N41 C42  SING N N 56  
A1A2B C13 H131 SING N N 57  
A1A2B C13 H132 SING N N 58  
A1A2B C20 H201 SING N N 59  
A1A2B C20 H202 SING N N 60  
A1A2B C21 H212 SING N N 61  
A1A2B C21 H211 SING N N 62  
A1A2B C24 H241 SING N N 63  
A1A2B C26 H262 SING N N 64  
A1A2B C26 H261 SING N N 65  
A1A2B C28 H282 SING N N 66  
A1A2B C28 H281 SING N N 67  
A1A2B C01 H011 SING N N 68  
A1A2B C04 H041 SING N N 69  
A1A2B C07 H072 SING N N 70  
A1A2B C07 H071 SING N N 71  
A1A2B C07 H073 SING N N 72  
A1A2B C08 H081 SING N N 73  
A1A2B C11 H111 SING N N 74  
A1A2B C12 H122 SING N N 75  
A1A2B C12 H121 SING N N 76  
A1A2B C12 H123 SING N N 77  
A1A2B C19 H192 SING N N 78  
A1A2B C19 H191 SING N N 79  
A1A2B C23 H231 SING N N 80  
A1A2B C23 H232 SING N N 81  
A1A2B C25 H252 SING N N 82  
A1A2B C25 H251 SING N N 83  
A1A2B C27 H272 SING N N 84  
A1A2B C27 H271 SING N N 85  
A1A2B C29 H292 SING N N 86  
A1A2B C29 H291 SING N N 87  
A1A2B C30 H302 SING N N 88  
A1A2B C30 H301 SING N N 89  
A1A2B C31 H312 SING N N 90  
A1A2B C31 H311 SING N N 91  
A1A2B C32 H321 SING N N 92  
A1A2B C32 H322 SING N N 93  
A1A2B C38 H381 SING N N 94  
A1A2B C39 H391 SING N N 95  
A1A2B C42 H421 SING N N 96  
A1A2B C42 H422 SING N N 97  
A1A2B C42 H423 SING N N 98  
A1A2B C43 H433 SING N N 99  
A1A2B C43 H431 SING N N 100 
A1A2B C43 H432 SING N N 101 
A1A2B C44 H441 SING N N 102 
A1A2B C45 H451 SING N N 103 
A1A2B C46 H461 SING N N 104 
A1A2B C46 H462 SING N N 105 
A1A2B C47 H471 SING N N 106 
A1A2B C48 H483 SING N N 107 
A1A2B C48 H482 SING N N 108 
A1A2B C48 H481 SING N N 109 
A1A2B C49 H492 SING N N 110 
A1A2B C49 H491 SING N N 111 
A1A2B C50 H502 SING N N 112 
A1A2B C50 H501 SING N N 113 
A1A2B C51 H511 SING N N 114 
A1A2B C52 H523 SING N N 115 
A1A2B C52 H521 SING N N 116 
A1A2B C52 H522 SING N N 117 
# 
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 
A1A2B SMILES           ACDLabs              12.01 "CC1CN(CC(C)N1c1cc(F)cc(OC)c1)S(=O)(=O)N1CCCN(CC2CCCCC2)CCCN(CC(C)C1)S(=O)(=O)c1ccc(cc1)N(C)C"                                                                                                                                                              
A1A2B InChI            InChI                1.06  "InChI=1S/C38H61FN6O5S2/c1-30-25-42(51(46,47)38-16-14-35(15-17-38)40(4)5)20-10-18-41(29-33-12-8-7-9-13-33)19-11-21-43(26-30)52(48,49)44-27-31(2)45(32(3)28-44)36-22-34(39)23-37(24-36)50-6/h14-17,22-24,30-33H,7-13,18-21,25-29H2,1-6H3/t30-,31+,32+/m0/s1" 
A1A2B InChIKey         InChI                1.06  LIDUHPAGWLBVCL-DCMFLLSESA-N                                                                                                                                                                                                                                 
A1A2B SMILES_CANONICAL CACTVS               3.385 "COc1cc(F)cc(c1)N2[C@H](C)CN(C[C@H]2C)[S](=O)(=O)N3CCCN(CCCN(C[C@H](C)C3)[S](=O)(=O)c4ccc(cc4)N(C)C)CC5CCCCC5"                                                                                                                                              
A1A2B SMILES           CACTVS               3.385 "COc1cc(F)cc(c1)N2[CH](C)CN(C[CH]2C)[S](=O)(=O)N3CCCN(CCCN(C[CH](C)C3)[S](=O)(=O)c4ccc(cc4)N(C)C)CC5CCCCC5"                                                                                                                                                 
A1A2B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CN(CCCN(CCCN(C1)S(=O)(=O)N2C[C@H](N([C@@H](C2)C)c3cc(cc(c3)F)OC)C)CC4CCCCC4)S(=O)(=O)c5ccc(cc5)N(C)C"                                                                                                                                               
A1A2B SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CN(CCCN(CCCN(C1)S(=O)(=O)N2CC(N(C(C2)C)c3cc(cc(c3)F)OC)C)CC4CCCCC4)S(=O)(=O)c5ccc(cc5)N(C)C"                                                                                                                                                            
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loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1A2B "SYSTEMATIC NAME" ACDLabs              12.01 "4-{(3S)-9-(cyclohexylmethyl)-5-[(3R,5R)-4-(3-fluoro-5-methoxyphenyl)-3,5-dimethylpiperazine-1-sulfonyl]-3-methyl-1,5,9-triazacyclododecane-1-sulfonyl}-N,N-dimethylaniline"                        
A1A2B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[(3~{S})-9-(cyclohexylmethyl)-5-[(3~{R},5~{R})-4-(3-fluoranyl-5-methoxy-phenyl)-3,5-dimethyl-piperazin-1-yl]sulfonyl-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-~{N},~{N}-dimethyl-aniline" 
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loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A2B "Create component"   2024-08-16 RCSB 
A1A2B "Modify coordinates" 2025-07-10 RCSB 
A1A2B "Initial release"    2025-07-16 RCSB 
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