data_A1BTN
# 
_chem_comp.id                                    A1BTN 
_chem_comp.name                                  "(3M,5P,6M)-5-(1H-1,2,3-benzotriazol-1-yl)-6-(3-chlorophenyl)-3-(isoquinolin-4-yl)pyrimidine-2,4(1H,3H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H15 Cl N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-16 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        466.879 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BTN 
_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        9MVQ 
_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 
A1BTN C13  C1  C  0 1 Y N N N N N 22.480 24.383 -13.258 3.064  3.756  0.837  C13  A1BTN 1  
A1BTN C15  C2  C  0 1 Y N N N N N 21.375 22.336 -12.587 1.324  3.900  -0.800 C15  A1BTN 2  
A1BTN C17  C3  C  0 1 Y N N N N N 21.713 22.814 -14.928 1.548  1.901  0.483  C17  A1BTN 3  
A1BTN C21  C4  C  0 1 Y N N N N N 22.524 18.397 -18.582 -3.258 -0.635 0.602  C21  A1BTN 4  
A1BTN C22  C5  C  0 1 Y N N N N N 22.460 17.210 -17.873 -3.912 -0.952 1.773  C22  A1BTN 5  
A1BTN C24  C6  C  0 1 Y N N N N N 24.163 16.328 -19.175 -5.936 -0.114 1.023  C24  A1BTN 6  
A1BTN C26  C7  C  0 1 Y N N N N N 25.223 17.641 -21.000 -6.120 0.878  -1.217 C26  A1BTN 7  
A1BTN C28  C8  C  0 1 Y N N N N N 24.470 19.894 -21.436 -4.166 0.955  -2.607 C28  A1BTN 8  
A1BTN C02  C9  C  0 1 Y N N N N N 17.555 24.567 -18.626 4.379  -1.274 -0.857 C02  A1BTN 9  
A1BTN C03  C10 C  0 1 Y N N N N N 17.122 24.949 -17.370 4.855  -2.502 -0.428 C03  A1BTN 10 
A1BTN C04  C11 C  0 1 Y N N N N N 17.598 24.281 -16.254 4.001  -3.409 0.175  C04  A1BTN 11 
A1BTN C05  C12 C  0 1 Y N N N N N 18.509 23.255 -16.405 2.670  -3.096 0.353  C05  A1BTN 12 
A1BTN C06  C13 C  0 1 Y N N N N N 18.936 22.906 -17.669 2.183  -1.860 -0.078 C06  A1BTN 13 
A1BTN C07  C14 C  0 1 N N N N N N 19.909 21.769 -17.857 0.759  -1.518 0.110  C07  A1BTN 14 
A1BTN C08  C15 C  0 1 N N N N N N 21.210 21.693 -17.145 0.398  -0.296 0.638  C08  A1BTN 15 
A1BTN C12  C16 C  0 1 Y N N N N N 22.321 24.004 -14.608 2.646  2.458  1.162  C12  A1BTN 16 
A1BTN C14  C17 C  0 1 Y N N N N N 22.008 23.539 -12.266 2.405  4.458  -0.129 C14  A1BTN 17 
A1BTN C16  C18 C  0 1 Y N N N N N 21.218 21.958 -13.913 0.900  2.635  -0.504 C16  A1BTN 18 
A1BTN C18  C19 C  0 1 N N N N N N 22.107 20.544 -17.400 -0.979 -0.004 0.802  C18  A1BTN 19 
A1BTN C25  C20 C  0 1 Y N N N N N 24.276 17.532 -19.942 -5.368 0.256  -0.207 C25  A1BTN 20 
A1BTN C27  C21 C  0 1 Y N N N N N 25.317 18.820 -21.738 -5.518 1.216  -2.391 C27  A1BTN 21 
A1BTN C29  C22 C  0 1 Y N N N N N 23.540 19.779 -20.404 -3.406 0.353  -1.649 C29  A1BTN 22 
A1BTN C30  C23 C  0 1 Y N N N N N 23.453 18.570 -19.653 -3.992 -0.009 -0.430 C30  A1BTN 23 
A1BTN C31  C24 C  0 1 N N N N N N 20.366 19.585 -18.999 -1.525 -2.106 -0.072 C31  A1BTN 24 
A1BTN C34  C25 C  0 1 Y N N N N N 18.460 23.544 -18.790 3.049  -0.948 -0.686 C34  A1BTN 25 
A1BTN N09  N1  N  0 1 Y N N N N N 21.697 22.737 -16.277 1.375  0.640  1.007  N09  A1BTN 26 
A1BTN N10  N2  N  0 1 Y N N N N N 22.310 23.843 -16.793 2.371  0.476  1.982  N10  A1BTN 27 
A1BTN N11  N3  N  0 1 Y N N N N N 22.693 24.637 -15.750 3.087  1.542  2.047  N11  A1BTN 28 
A1BTN N20  N4  N  0 1 N N N N N N 21.663 19.514 -18.298 -1.898 -0.920 0.441  N20  A1BTN 29 
A1BTN N23  N5  N  0 1 Y N N N N N 23.288 16.211 -18.186 -5.199 -0.688 1.944  N23  A1BTN 30 
A1BTN N33  N6  N  0 1 N N N N N N 19.483 20.733 -18.755 -0.228 -2.414 -0.247 N33  A1BTN 31 
A1BTN O19  O1  O  0 1 N N N N N N 23.151 20.468 -16.845 -1.328 1.066  1.267  O19  A1BTN 32 
A1BTN O32  O2  O  0 1 N N N N N N 20.023 18.730 -19.745 -2.378 -2.911 -0.393 O32  A1BTN 33 
A1BTN CL01 CL1 CL 0 0 N N N N N N 16.944 25.395 -20.064 5.460  -0.141 -1.606 CL01 A1BTN 34 
A1BTN H1   H1  H  0 1 N N N N N N 22.962 25.315 -13.002 3.903  4.200  1.352  H1   A1BTN 35 
A1BTN H2   H2  H  0 1 N N N N N N 21.006 21.696 -11.799 0.813  4.471  -1.561 H2   A1BTN 36 
A1BTN H3   H3  H  0 1 N N N N N N 21.745 17.093 -17.072 -3.361 -1.428 2.572  H3   A1BTN 37 
A1BTN H4   H4  H  0 1 N N N N N N 24.808 15.493 -19.408 -6.982 0.079  1.213  H4   A1BTN 38 
A1BTN H5   H5  H  0 1 N N N N N N 25.870 16.808 -21.231 -7.169 1.086  -1.064 H5   A1BTN 39 
A1BTN H6   H6  H  0 1 N N N N N N 24.537 20.811 -22.003 -3.714 1.234  -3.547 H6   A1BTN 40 
A1BTN H7   H7  H  0 1 N N N N N N 16.419 25.761 -17.260 5.896  -2.753 -0.564 H7   A1BTN 41 
A1BTN H8   H8  H  0 1 N N N N N N 17.257 24.562 -15.268 4.379  -4.365 0.507  H8   A1BTN 42 
A1BTN H9   H9  H  0 1 N N N N N N 18.885 22.729 -15.540 2.005  -3.806 0.823  H9   A1BTN 43 
A1BTN H11  H11 H  0 1 N N N N N N 22.131 23.815 -11.229 2.726  5.459  -0.375 H11  A1BTN 44 
A1BTN H12  H12 H  0 1 N N N N N N 20.728 21.029 -14.166 0.056  2.210  -1.028 H12  A1BTN 45 
A1BTN H13  H13 H  0 1 N N N N N N 26.038 18.905 -22.537 -6.097 1.694  -3.166 H13  A1BTN 46 
A1BTN H14  H14 H  0 1 N N N N N N 22.885 20.606 -20.173 -2.359 0.156  -1.829 H14  A1BTN 47 
A1BTN H15  H15 H  0 1 N N N N N N 18.789 23.249 -19.776 2.679  0.010  -1.020 H15  A1BTN 48 
A1BTN H10  H10 H  0 1 N N N N N N 18.594 20.792 -19.210 0.016  -3.276 -0.619 H10  A1BTN 49 
# 
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 
A1BTN C27  C28 DOUB Y N 1  
A1BTN C27  C26 SING Y N 2  
A1BTN C28  C29 SING Y N 3  
A1BTN C26  C25 DOUB Y N 4  
A1BTN C29  C30 DOUB Y N 5  
A1BTN CL01 C02 SING N N 6  
A1BTN C25  C30 SING Y N 7  
A1BTN C25  C24 SING Y N 8  
A1BTN O32  C31 DOUB N N 9  
A1BTN C30  C21 SING Y N 10 
A1BTN C24  N23 DOUB Y N 11 
A1BTN C31  N33 SING N N 12 
A1BTN C31  N20 SING N N 13 
A1BTN C34  C02 DOUB Y N 14 
A1BTN C34  C06 SING Y N 15 
A1BTN N33  C07 SING N N 16 
A1BTN C02  C03 SING Y N 17 
A1BTN C21  N20 SING N N 18 
A1BTN C21  C22 DOUB Y N 19 
A1BTN N20  C18 SING N N 20 
A1BTN N23  C22 SING Y N 21 
A1BTN C07  C06 SING N N 22 
A1BTN C07  C08 DOUB N N 23 
A1BTN C06  C05 DOUB Y N 24 
A1BTN C18  C08 SING N N 25 
A1BTN C18  O19 DOUB N N 26 
A1BTN C03  C04 DOUB Y N 27 
A1BTN C08  N09 SING N N 28 
A1BTN N10  N09 SING Y N 29 
A1BTN N10  N11 DOUB Y N 30 
A1BTN C05  C04 SING Y N 31 
A1BTN N09  C17 SING Y N 32 
A1BTN N11  C12 SING Y N 33 
A1BTN C17  C12 DOUB Y N 34 
A1BTN C17  C16 SING Y N 35 
A1BTN C12  C13 SING Y N 36 
A1BTN C16  C15 DOUB Y N 37 
A1BTN C13  C14 DOUB Y N 38 
A1BTN C15  C14 SING Y N 39 
A1BTN C13  H1  SING N N 40 
A1BTN C15  H2  SING N N 41 
A1BTN C22  H3  SING N N 42 
A1BTN C24  H4  SING N N 43 
A1BTN C26  H5  SING N N 44 
A1BTN C28  H6  SING N N 45 
A1BTN C03  H7  SING N N 46 
A1BTN C04  H8  SING N N 47 
A1BTN C05  H9  SING N N 48 
A1BTN C14  H11 SING N N 49 
A1BTN C16  H12 SING N N 50 
A1BTN C27  H13 SING N N 51 
A1BTN C29  H14 SING N N 52 
A1BTN C34  H15 SING N N 53 
A1BTN N33  H10 SING N N 54 
# 
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 
A1BTN SMILES           ACDLabs              14.52   "Clc1cccc(c1)C=1NC(=O)N(c2cncc3ccccc32)C(=O)C=1n1nnc2ccccc21"                                                                                            
A1BTN InChI            InChI                1.06    "InChI=1S/C25H15ClN6O2/c26-17-8-5-7-15(12-17)22-23(32-20-11-4-3-10-19(20)29-30-32)24(33)31(25(34)28-22)21-14-27-13-16-6-1-2-9-18(16)21/h1-14H,(H,28,34)" 
A1BTN InChIKey         InChI                1.06    ATYIYODGVCBLNF-UHFFFAOYSA-N                                                                                                                              
A1BTN SMILES_CANONICAL CACTVS               3.385   "Clc1cccc(c1)C2=C(n3nnc4ccccc34)C(=O)N(C(=O)N2)c5cncc6ccccc56"                                                                                           
A1BTN SMILES           CACTVS               3.385   "Clc1cccc(c1)C2=C(n3nnc4ccccc34)C(=O)N(C(=O)N2)c5cncc6ccccc56"                                                                                           
A1BTN SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)cncc2N3C(=O)C(=C(NC3=O)c4cccc(c4)Cl)n5c6ccccc6nn5"                                                                                           
A1BTN SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)cncc2N3C(=O)C(=C(NC3=O)c4cccc(c4)Cl)n5c6ccccc6nn5"                                                                                           
# 
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 
A1BTN "SYSTEMATIC NAME" ACDLabs              14.52   "(3M,5P,6M)-5-(1H-1,2,3-benzotriazol-1-yl)-6-(3-chlorophenyl)-3-(isoquinolin-4-yl)pyrimidine-2,4(1H,3H)-dione" 
A1BTN "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-(benzotriazol-1-yl)-6-(3-chlorophenyl)-3-isoquinolin-4-yl-1~{H}-pyrimidine-2,4-dione"                       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BTN "Create component" 2025-01-16 RCSB 
A1BTN "Initial release"  2025-07-23 RCSB 
# 
