data_A1BX6
# 
_chem_comp.id                                    A1BX6 
_chem_comp.name                                  "(3S)-N-{[(4R)-3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl}-2-(phenylmethanesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H28 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                     2025-02-25 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        572.635 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BX6 
_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        9NFQ 
_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 
A1BX6 C2  C1  C 0 1 Y N N N N N 4.052  14.264 57.254 -1.751 -0.253 -1.190 C2  A1BX6 1  
A1BX6 C1  C2  C 0 1 N N N N N N 4.725  12.956 56.944 -0.287 -0.522 -1.422 C1  A1BX6 2  
A1BX6 C3  C3  C 0 1 Y N N N N N 4.313  15.339 56.470 -2.468 0.454  -2.104 C3  A1BX6 3  
A1BX6 C4  C4  C 0 1 Y N N N N N 3.681  16.583 56.710 -3.838 0.692  -1.874 C4  A1BX6 4  
A1BX6 C7  C5  C 0 1 N N N N N N 1.989  19.006 59.897 -7.513 -0.776 0.038  C7  A1BX6 5  
A1BX6 C5  C6  C 0 1 Y N N N N N 2.928  18.605 56.717 -5.927 1.277  -1.921 C5  A1BX6 6  
A1BX6 C6  C7  C 0 1 Y N N N N N 2.344  17.981 57.773 -5.745 0.580  -0.771 C6  A1BX6 7  
A1BX6 C10 C8  C 0 1 N N N N N N 0.053  18.512 58.362 -6.860 1.173  1.358  C10 A1BX6 8  
A1BX6 C14 C9  C 0 1 N N N N N N 2.714  9.592  59.825 3.565  2.231  -1.097 C14 A1BX6 9  
A1BX6 C18 C10 C 0 1 Y N N N N N 1.867  13.011 62.276 6.572  4.625  0.782  C18 A1BX6 10 
A1BX6 C22 C11 C 0 1 N N N N N N 6.169  7.959  61.363 4.728  -1.325 -0.281 C22 A1BX6 11 
A1BX6 C23 C12 C 0 1 Y N N N N N 6.187  6.542  60.861 4.869  -2.825 -0.248 C23 A1BX6 12 
A1BX6 C24 C13 C 0 1 Y N N N N N 5.011  5.918  60.456 3.996  -3.618 -0.969 C24 A1BX6 13 
A1BX6 C28 C14 C 0 1 Y N N N N N 7.371  5.814  60.835 5.875  -3.408 0.500  C28 A1BX6 14 
A1BX6 C25 C15 C 0 1 Y N N N N N 5.020  4.593  60.048 4.125  -4.993 -0.937 C25 A1BX6 15 
A1BX6 C26 C16 C 0 1 Y N N N N N 6.203  3.877  60.030 5.127  -5.577 -0.185 C26 A1BX6 16 
A1BX6 C13 C17 C 0 1 N N S N N N 3.994  9.865  59.045 2.678  1.500  -0.090 C13 A1BX6 17 
A1BX6 C12 C18 C 0 1 Y N N N N N 3.119  14.422 58.361 -2.383 -0.738 -0.031 C12 A1BX6 18 
A1BX6 C19 C19 C 0 1 Y N N N N N 0.837  12.240 61.779 6.184  4.868  -0.521 C19 A1BX6 19 
A1BX6 C17 C20 C 0 1 Y N N N N N 3.182  12.649 62.038 5.979  3.602  1.494  C17 A1BX6 20 
A1BX6 O3  O1  O 0 1 N N N N N N 7.526  9.973  60.426 4.228  -1.003 2.320  O3  A1BX6 21 
A1BX6 C16 C21 C 0 1 Y N N N N N 3.482  11.515 61.286 4.995  2.817  0.910  C16 A1BX6 22 
A1BX6 C15 C22 C 0 1 Y N N N N N 2.430  10.749 60.749 4.613  3.052  -0.392 C15 A1BX6 23 
A1BX6 C11 C23 C 0 1 Y N N N N N 2.529  15.609 58.603 -3.693 -0.500 0.180  C11 A1BX6 24 
A1BX6 C9  C24 C 0 1 N N N N N N -0.658 19.691 59.014 -8.338 1.284  1.739  C9  A1BX6 25 
A1BX6 C8  C25 C 0 1 N N N N N N -0.227 19.888 60.438 -8.954 -0.090 1.749  C8  A1BX6 26 
A1BX6 N   N1  N 0 1 N N N N N N 4.651  11.993 58.021 0.512  0.494  -0.732 N   A1BX6 27 
A1BX6 C   C26 C 0 1 N N N N N N 3.762  10.993 58.033 1.857  0.454  -0.800 C   A1BX6 28 
A1BX6 O   O2  O 0 1 N N N N N N 2.848  10.907 57.218 2.407  -0.423 -1.431 O   A1BX6 29 
A1BX6 C20 C27 C 0 1 Y N N N N N 1.114  11.116 61.020 5.210  4.084  -1.105 C20 A1BX6 30 
A1BX6 C21 C28 C 0 1 N N N N N N 4.929  11.123 61.079 4.368  1.733  1.751  C21 A1BX6 31 
A1BX6 C27 C29 C 0 1 Y N N N N N 7.379  4.490  60.423 6.004  -4.784 0.531  C27 A1BX6 32 
A1BX6 N1  N2  N 0 1 Y N N N N N 3.770  17.737 56.051 -4.762 1.334  -2.573 N1  A1BX6 33 
A1BX6 N2  N3  N 0 1 N N N N N N 1.488  18.501 58.707 -6.720 0.296  0.194  N2  A1BX6 34 
A1BX6 N3  N4  N 0 1 N N N N N N 1.061  19.540 60.759 -8.537 -1.021 0.872  N3  A1BX6 35 
A1BX6 N4  N5  N 0 1 Y N N N N N 2.805  16.683 57.782 -4.429 0.206  -0.732 N4  A1BX6 36 
A1BX6 N5  N6  N 0 1 N N N N N N 5.100  10.113 60.012 3.555  0.856  0.902  N5  A1BX6 37 
A1BX6 O1  O3  O 0 1 N N N N N N 3.182  18.985 60.164 -7.303 -1.541 -0.883 O1  A1BX6 38 
A1BX6 O2  O4  O 0 1 N N N N N N -0.976 20.343 61.298 -9.823 -0.359 2.551  O2  A1BX6 39 
A1BX6 O4  O5  O 0 1 N N N N N N 6.481  8.432  58.818 2.290  -1.220 0.797  O4  A1BX6 40 
A1BX6 S   S1  S 0 1 N N N N N N 6.421  9.150  60.052 3.621  -0.791 1.053  S   A1BX6 41 
A1BX6 H3  H1  H 0 1 N N N N N N 4.245  12.521 56.055 -0.033 -1.509 -1.033 H3  A1BX6 42 
A1BX6 H2  H2  H 0 1 N N N N N N 5.785  13.154 56.728 -0.075 -0.487 -2.490 H2  A1BX6 43 
A1BX6 H4  H3  H 0 1 N N N N N N 5.012  15.245 55.652 -1.992 0.831  -2.997 H4  A1BX6 44 
A1BX6 H5  H4  H 0 1 N N N N N N 2.758  19.634 56.438 -6.857 1.713  -2.253 H5  A1BX6 45 
A1BX6 H10 H5  H 0 1 N N N N N N -0.053 18.587 57.270 -6.472 2.162  1.116  H10 A1BX6 46 
A1BX6 H9  H6  H 0 1 N N N N N N -0.408 17.576 58.712 -6.300 0.758  2.195  H9  A1BX6 47 
A1BX6 H13 H7  H 0 1 N N N N N N 1.876  9.470  59.123 4.055  1.501  -1.741 H13 A1BX6 48 
A1BX6 H14 H8  H 0 1 N N N N N N 2.834  8.672  60.416 2.946  2.889  -1.708 H14 A1BX6 49 
A1BX6 H16 H9  H 0 1 N N N N N N 1.647  13.898 62.852 7.338  5.233  1.242  H16 A1BX6 50 
A1BX6 H21 H10 H 0 1 N N N N N N 6.969  8.080  62.109 5.707  -0.865 -0.147 H21 A1BX6 51 
A1BX6 H22 H11 H 0 1 N N N N N N 5.195  8.154  61.835 4.312  -1.020 -1.242 H22 A1BX6 52 
A1BX6 H23 H12 H 0 1 N N N N N N 4.083  6.471  60.460 3.213  -3.162 -1.556 H23 A1BX6 53 
A1BX6 H27 H13 H 0 1 N N N N N N 8.294  6.285  61.139 6.560  -2.788 1.060  H27 A1BX6 54 
A1BX6 H24 H14 H 0 1 N N N N N N 4.099  4.118  59.743 3.442  -5.613 -1.501 H24 A1BX6 55 
A1BX6 H25 H15 H 0 1 N N N N N N 6.209  2.845  59.711 5.227  -6.652 -0.160 H25 A1BX6 56 
A1BX6 H   H16 H 0 1 N N N N N N 4.237  8.955  58.476 2.020  2.212  0.407  H   A1BX6 57 
A1BX6 H12 H17 H 0 1 N N N N N N 2.897  13.577 58.996 -1.816 -1.304 0.693  H12 A1BX6 58 
A1BX6 H17 H18 H 0 1 N N N N N N -0.188 12.514 61.982 6.641  5.670  -1.082 H17 A1BX6 59 
A1BX6 H15 H19 H 0 1 N N N N N N 3.983  13.252 62.439 6.283  3.411  2.512  H15 A1BX6 60 
A1BX6 H11 H20 H 0 1 N N N N N N 1.846  15.719 59.432 -4.168 -0.878 1.074  H11 A1BX6 61 
A1BX6 H7  H21 H 0 1 N N N N N N -0.429 20.603 58.444 -8.427 1.732  2.729  H7  A1BX6 62 
A1BX6 H8  H22 H 0 1 N N N N N N -1.742 19.508 58.993 -8.857 1.906  1.009  H8  A1BX6 63 
A1BX6 H1  H23 H 0 1 N N N N N N 5.289  12.078 58.786 0.072  1.196  -0.227 H1  A1BX6 64 
A1BX6 H18 H24 H 0 1 N N N N N N 0.302  10.518 60.634 4.908  4.275  -2.124 H18 A1BX6 65 
A1BX6 H19 H25 H 0 1 N N N N N N 5.320  10.710 62.021 5.153  1.148  2.231  H19 A1BX6 66 
A1BX6 H20 H26 H 0 1 N N N N N N 5.502  12.022 60.808 3.736  2.186  2.514  H20 A1BX6 67 
A1BX6 H26 H27 H 0 1 N N N N N N 8.306  3.936  60.409 6.787  -5.240 1.119  H26 A1BX6 68 
A1BX6 H6  H28 H 0 1 N N N N N N 1.350  19.688 61.705 -8.983 -1.882 0.841  H6  A1BX6 69 
# 
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 
A1BX6 N1  C4  DOUB Y N 1  
A1BX6 N1  C5  SING Y N 2  
A1BX6 C3  C4  SING Y N 3  
A1BX6 C3  C2  DOUB Y N 4  
A1BX6 C4  N4  SING Y N 5  
A1BX6 C5  C6  DOUB Y N 6  
A1BX6 C1  C2  SING N N 7  
A1BX6 C1  N   SING N N 8  
A1BX6 O   C   DOUB N N 9  
A1BX6 C2  C12 SING Y N 10 
A1BX6 C6  N4  SING Y N 11 
A1BX6 C6  N2  SING N N 12 
A1BX6 N4  C11 SING Y N 13 
A1BX6 N   C   SING N N 14 
A1BX6 C   C13 SING N N 15 
A1BX6 C12 C11 DOUB Y N 16 
A1BX6 C10 N2  SING N N 17 
A1BX6 C10 C9  SING N N 18 
A1BX6 N2  C7  SING N N 19 
A1BX6 O4  S   DOUB N N 20 
A1BX6 C9  C8  SING N N 21 
A1BX6 C13 C14 SING N N 22 
A1BX6 C13 N5  SING N N 23 
A1BX6 C14 C15 SING N N 24 
A1BX6 C7  O1  DOUB N N 25 
A1BX6 C7  N3  SING N N 26 
A1BX6 N5  S   SING N N 27 
A1BX6 N5  C21 SING N N 28 
A1BX6 C26 C25 DOUB Y N 29 
A1BX6 C26 C27 SING Y N 30 
A1BX6 C25 C24 SING Y N 31 
A1BX6 S   O3  DOUB N N 32 
A1BX6 S   C22 SING N N 33 
A1BX6 C27 C28 DOUB Y N 34 
A1BX6 C8  N3  SING N N 35 
A1BX6 C8  O2  DOUB N N 36 
A1BX6 C24 C23 DOUB Y N 37 
A1BX6 C15 C20 DOUB Y N 38 
A1BX6 C15 C16 SING Y N 39 
A1BX6 C28 C23 SING Y N 40 
A1BX6 C23 C22 SING N N 41 
A1BX6 C20 C19 SING Y N 42 
A1BX6 C21 C16 SING N N 43 
A1BX6 C16 C17 DOUB Y N 44 
A1BX6 C19 C18 DOUB Y N 45 
A1BX6 C17 C18 SING Y N 46 
A1BX6 C1  H3  SING N N 47 
A1BX6 C1  H2  SING N N 48 
A1BX6 C3  H4  SING N N 49 
A1BX6 C5  H5  SING N N 50 
A1BX6 C10 H10 SING N N 51 
A1BX6 C10 H9  SING N N 52 
A1BX6 C14 H13 SING N N 53 
A1BX6 C14 H14 SING N N 54 
A1BX6 C18 H16 SING N N 55 
A1BX6 C22 H21 SING N N 56 
A1BX6 C22 H22 SING N N 57 
A1BX6 C24 H23 SING N N 58 
A1BX6 C28 H27 SING N N 59 
A1BX6 C25 H24 SING N N 60 
A1BX6 C26 H25 SING N N 61 
A1BX6 C13 H   SING N N 62 
A1BX6 C12 H12 SING N N 63 
A1BX6 C19 H17 SING N N 64 
A1BX6 C17 H15 SING N N 65 
A1BX6 C11 H11 SING N N 66 
A1BX6 C9  H7  SING N N 67 
A1BX6 C9  H8  SING N N 68 
A1BX6 N   H1  SING N N 69 
A1BX6 C20 H18 SING N N 70 
A1BX6 C21 H19 SING N N 71 
A1BX6 C21 H20 SING N N 72 
A1BX6 C27 H26 SING N N 73 
A1BX6 N3  H6  SING N N 74 
# 
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 
A1BX6 SMILES           ACDLabs              14.52   "O=C1NC(=O)CCN1c1cnc2cc(ccn12)CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)Cc1ccccc1"                                                                                                                                                              
A1BX6 InChI            InChI                1.06    "InChI=1S/C29H28N6O5S/c36-26-11-13-34(29(38)32-26)27-17-30-25-14-21(10-12-33(25)27)16-31-28(37)24-15-22-8-4-5-9-23(22)18-35(24)41(39,40)19-20-6-2-1-3-7-20/h1-10,12,14,17,24H,11,13,15-16,18-19H2,(H,31,37)(H,32,36,38)/t24-/m0/s1" 
A1BX6 InChIKey         InChI                1.06    ZTRLXYYBDRZBSP-DEOSSOPVSA-N                                                                                                                                                                                                         
A1BX6 SMILES_CANONICAL CACTVS               3.385   "O=C1CCN(C(=O)N1)c2cnc3cc(CNC(=O)[C@@H]4Cc5ccccc5CN4[S](=O)(=O)Cc6ccccc6)ccn23"                                                                                                                                                     
A1BX6 SMILES           CACTVS               3.385   "O=C1CCN(C(=O)N1)c2cnc3cc(CNC(=O)[CH]4Cc5ccccc5CN4[S](=O)(=O)Cc6ccccc6)ccn23"                                                                                                                                                       
A1BX6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CS(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc4ccn5c(c4)ncc5N6CCC(=O)NC6=O"                                                                                                                                                        
A1BX6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CS(=O)(=O)N2Cc3ccccc3CC2C(=O)NCc4ccn5c(c4)ncc5N6CCC(=O)NC6=O"                                                                                                                                                            
# 
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 
A1BX6 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N-{[(4R)-3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl}-2-(phenylmethanesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide"              
A1BX6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}-[[3-[2,4-bis(oxidanylidene)-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-7-yl]methyl]-2-(phenylmethyl)sulfonyl-3,4-dihydro-1~{H}-isoquinoline-3-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 
A1BX6 "Create component" 2025-02-25 RCSB 
A1BX6 "Initial release"  2025-07-09 RCSB 
# 
