data_A1BTP
# 
_chem_comp.id                                    A1BTP 
_chem_comp.name                                  "(3M,5P)-5-(1H-1,2,3-benzotriazol-1-yl)-3-(isoquinolin-4-yl)-6-methyl-1-(prop-2-en-1-yl)pyrimidine-2,4(1H,3H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H18 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(3M,5P)-5-(1H-1,2,3-benzotriazol-1-yl)-3-(isoquinolin-4-yl)-6-methyl-1-(prop-2-yn-1-yl)pyrimidine-2,4(1H,3H)-dione, bound form" 
_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                        410.428 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BTP 
_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        9MVP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1BTP C13 C1  C 0 1 Y N N N N N -19.032 -27.241 -0.245 4.710  2.871  1.320  C13 A1BTP 1  
A1BTP C15 C2  C 0 1 Y N N N N N -16.900 -28.069 0.569  2.629  1.681  1.180  C15 A1BTP 2  
A1BTP C17 C3  C 0 1 N N N N N N -13.258 -27.076 0.742  0.202  0.129  -0.802 C17 A1BTP 3  
A1BTP C20 C4  C 0 1 Y N N N N N -11.631 -26.786 2.370  -2.161 0.339  -0.946 C20 A1BTP 4  
A1BTP C21 C5  C 0 1 Y N N N N N -12.104 -26.817 3.683  -2.692 0.450  -2.214 C21 A1BTP 5  
A1BTP C24 C6  C 0 1 Y N N N N N -9.920  -25.233 3.047  -3.959 1.783  -0.184 C24 A1BTP 6  
A1BTP C26 C7  C 0 1 Y N N N N N -8.280  -24.346 1.457  -4.127 2.391  2.121  C26 A1BTP 7  
A1BTP C28 C8  C 0 1 Y N N N N N -9.975  -25.912 0.714  -2.329 0.961  1.430  C28 A1BTP 8  
A1BTP C01 C9  C 0 1 N N N N N N -11.330 -32.898 1.629  -1.394 -4.684 2.171  C01 A1BTP 9  
A1BTP C02 C10 C 0 1 N N N N N N -12.007 -31.779 1.461  -0.356 -4.071 1.656  C02 A1BTP 10 
A1BTP C03 C11 C 0 1 N N N N N N -11.797 -30.934 0.188  -0.237 -3.920 0.161  C03 A1BTP 11 
A1BTP C05 C12 C 0 1 N N N N N N -13.386 -29.159 -0.403 1.197  -1.974 -0.248 C05 A1BTP 12 
A1BTP C06 C13 C 0 1 N N N N N N -14.020 -30.106 -1.447 2.401  -2.841 0.015  C06 A1BTP 13 
A1BTP C07 C14 C 0 1 N N N N N N -13.882 -27.868 -0.216 1.355  -0.664 -0.559 C07 A1BTP 14 
A1BTP C11 C15 C 0 1 Y N N N N N -16.958 -26.676 -1.418 4.457  1.138  -0.311 C11 A1BTP 15 
A1BTP C12 C16 C 0 1 Y N N N N N -18.378 -26.583 -1.294 5.232  2.132  0.299  C12 A1BTP 16 
A1BTP C14 C17 C 0 1 Y N N N N N -18.295 -27.988 0.687  3.413  2.650  1.767  C14 A1BTP 17 
A1BTP C16 C18 C 0 1 Y N N N N N -16.229 -27.402 -0.502 3.141  0.921  0.134  C16 A1BTP 18 
A1BTP C23 C19 C 0 1 Y N N N N N -10.460 -25.312 4.368  -4.415 1.829  -1.511 C23 A1BTP 19 
A1BTP C25 C20 C 0 1 Y N N N N N -8.790  -24.403 2.758  -4.613 2.470  0.851  C25 A1BTP 20 
A1BTP C27 C21 C 0 1 Y N N N N N -8.870  -25.100 0.433  -2.990 1.640  2.410  C27 A1BTP 21 
A1BTP C29 C22 C 0 1 Y N N N N N -10.497 -25.969 2.047  -2.801 1.019  0.113  C29 A1BTP 22 
A1BTP C30 C23 C 0 1 N N N N N N -11.761 -28.772 1.254  -1.146 -1.738 -0.403 C30 A1BTP 23 
A1BTP N04 N1  N 0 1 N N N N N N -12.328 -29.572 0.332  -0.064 -2.505 -0.175 N04 A1BTP 24 
A1BTP N08 N2  N 0 1 Y N N N N N -14.911 -27.326 -0.872 2.639  -0.100 -0.640 N08 A1BTP 25 
A1BTP N09 N3  N 0 1 Y N N N N N -14.814 -26.535 -1.988 3.664  -0.467 -1.525 N09 A1BTP 26 
A1BTP N10 N4  N 0 1 Y N N N N N -16.089 -26.146 -2.329 4.696  0.271  -1.315 N10 A1BTP 27 
A1BTP N19 N5  N 0 1 N N N N N N -12.225 -27.540 1.442  -1.019 -0.435 -0.714 N19 A1BTP 28 
A1BTP N22 N6  N 0 1 Y N N N N N -11.517 -26.087 4.630  -3.775 1.174  -2.452 N22 A1BTP 29 
A1BTP O18 O1  O 0 1 N N N N N N -13.657 -25.975 0.925  0.316  1.309  -1.083 O18 A1BTP 30 
A1BTP O31 O2  O 0 1 N N N N N N -10.845 -29.148 1.903  -2.255 -2.230 -0.328 O31 A1BTP 31 
A1BTP H1  H1  H 0 1 N N N N N N -20.106 -27.173 -0.153 5.313  3.634  1.790  H1  A1BTP 32 
A1BTP H2  H2  H 0 1 N N N N N N -16.331 -28.637 1.290  1.622  1.513  1.531  H2  A1BTP 33 
A1BTP H3  H3  H 0 1 N N N N N N -12.952 -27.437 3.933  -2.212 -0.065 -3.033 H3  A1BTP 34 
A1BTP H4  H4  H 0 1 N N N N N N -7.428  -23.719 1.240  -4.631 2.919  2.917  H4  A1BTP 35 
A1BTP H5  H5  H 0 1 N N N N N N -10.433 -26.494 -0.072 -1.449 0.382  1.668  H5  A1BTP 36 
A1BTP H6  H6  H 0 1 N N N N N N -10.628 -33.223 0.875  -1.479 -4.792 3.242  H6  A1BTP 37 
A1BTP H7  H7  H 0 1 N N N N N N -11.477 -33.490 2.521  -2.163 -5.080 1.525  H7  A1BTP 38 
A1BTP H8  H8  H 0 1 N N N N N N -12.709 -31.454 2.215  0.413  -3.675 2.302  H8  A1BTP 39 
A1BTP H9  H9  H 0 1 N N N N N N -12.308 -31.426 -0.652 0.625  -4.485 -0.193 H9  A1BTP 40 
A1BTP H10 H10 H 0 1 N N N N N N -10.719 -30.873 -0.023 -1.141 -4.299 -0.316 H10 A1BTP 41 
A1BTP H11 H11 H 0 1 N N N N N N -13.489 -31.069 -1.440 3.307  -2.243 -0.081 H11 A1BTP 42 
A1BTP H12 H12 H 0 1 N N N N N N -15.079 -30.270 -1.198 2.341  -3.250 1.024  H12 A1BTP 43 
A1BTP H13 H13 H 0 1 N N N N N N -13.944 -29.653 -2.447 2.426  -3.657 -0.707 H13 A1BTP 44 
A1BTP H14 H14 H 0 1 N N N N N N -18.947 -26.006 -2.008 6.241  2.315  -0.039 H14 A1BTP 45 
A1BTP H15 H15 H 0 1 N N N N N N -18.801 -28.499 1.493  3.018  3.241  2.579  H15 A1BTP 46 
A1BTP H16 H16 H 0 1 N N N N N N -10.009 -24.739 5.164  -5.294 2.406  -1.759 H16 A1BTP 47 
A1BTP H17 H17 H 0 1 N N N N N N -8.332  -23.821 3.544  -5.496 3.056  0.643  H17 A1BTP 48 
A1BTP H18 H18 H 0 1 N N N N N N -8.473  -25.054 -0.570 -2.626 1.595  3.426  H18 A1BTP 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 
A1BTP N10 N09 DOUB Y N 1  
A1BTP N10 C11 SING Y N 2  
A1BTP N09 N08 SING Y N 3  
A1BTP C06 C05 SING N N 4  
A1BTP C11 C12 DOUB Y N 5  
A1BTP C11 C16 SING Y N 6  
A1BTP C12 C13 SING Y N 7  
A1BTP N08 C16 SING Y N 8  
A1BTP N08 C07 SING N N 9  
A1BTP C16 C15 DOUB Y N 10 
A1BTP C05 C07 DOUB N N 11 
A1BTP C05 N04 SING N N 12 
A1BTP C13 C14 DOUB Y N 13 
A1BTP C07 C17 SING N N 14 
A1BTP C03 N04 SING N N 15 
A1BTP C03 C02 SING N N 16 
A1BTP N04 C30 SING N N 17 
A1BTP C27 C28 DOUB Y N 18 
A1BTP C27 C26 SING Y N 19 
A1BTP C15 C14 SING Y N 20 
A1BTP C28 C29 SING Y N 21 
A1BTP C17 O18 DOUB N N 22 
A1BTP C17 N19 SING N N 23 
A1BTP C30 N19 SING N N 24 
A1BTP C30 O31 DOUB N N 25 
A1BTP N19 C20 SING N N 26 
A1BTP C26 C25 DOUB Y N 27 
A1BTP C02 C01 DOUB N N 28 
A1BTP C29 C20 DOUB Y N 29 
A1BTP C29 C24 SING Y N 30 
A1BTP C20 C21 SING Y N 31 
A1BTP C25 C24 SING Y N 32 
A1BTP C24 C23 DOUB Y N 33 
A1BTP C21 N22 DOUB Y N 34 
A1BTP C23 N22 SING Y N 35 
A1BTP C13 H1  SING N N 36 
A1BTP C15 H2  SING N N 37 
A1BTP C21 H3  SING N N 38 
A1BTP C26 H4  SING N N 39 
A1BTP C28 H5  SING N N 40 
A1BTP C01 H6  SING N N 41 
A1BTP C01 H7  SING N N 42 
A1BTP C02 H8  SING N N 43 
A1BTP C03 H9  SING N N 44 
A1BTP C03 H10 SING N N 45 
A1BTP C06 H11 SING N N 46 
A1BTP C06 H12 SING N N 47 
A1BTP C06 H13 SING N N 48 
A1BTP C12 H14 SING N N 49 
A1BTP C14 H15 SING N N 50 
A1BTP C23 H16 SING N N 51 
A1BTP C25 H17 SING N N 52 
A1BTP C27 H18 SING N N 53 
# 
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 
A1BTP SMILES           ACDLabs              14.52   "CC=1N(CC=C)C(=O)N(c2cncc3ccccc32)C(=O)C=1n1nnc2ccccc21"                                                                                          
A1BTP InChI            InChI                1.06    "InChI=1S/C23H18N6O2/c1-3-12-27-15(2)21(29-19-11-7-6-10-18(19)25-26-29)22(30)28(23(27)31)20-14-24-13-16-8-4-5-9-17(16)20/h3-11,13-14H,1,12H2,2H3" 
A1BTP InChIKey         InChI                1.06    XABRTHMDLNMZPM-UHFFFAOYSA-N                                                                                                                       
A1BTP SMILES_CANONICAL CACTVS               3.385   "CC1=C(n2nnc3ccccc23)C(=O)N(C(=O)N1CC=C)c4cncc5ccccc45"                                                                                           
A1BTP SMILES           CACTVS               3.385   "CC1=C(n2nnc3ccccc23)C(=O)N(C(=O)N1CC=C)c4cncc5ccccc45"                                                                                           
A1BTP SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1=C(C(=O)N(C(=O)N1CC=C)c2cncc3c2cccc3)n4c5ccccc5nn4"                                                                                           
A1BTP SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1=C(C(=O)N(C(=O)N1CC=C)c2cncc3c2cccc3)n4c5ccccc5nn4"                                                                                           
# 
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 
A1BTP "SYSTEMATIC NAME" ACDLabs              14.52   "(3M,5P)-5-(1H-1,2,3-benzotriazol-1-yl)-3-(isoquinolin-4-yl)-6-methyl-1-(prop-2-en-1-yl)pyrimidine-2,4(1H,3H)-dione" 
A1BTP "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-(benzotriazol-1-yl)-3-isoquinolin-4-yl-6-methyl-1-prop-2-enyl-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 
A1BTP "Create component" 2025-01-16 RCSB 
A1BTP "Modify PCM"       2025-07-15 RCSB 
A1BTP "Initial release"  2025-07-23 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1BTP 
_pdbx_chem_comp_synonyms.name         "(3M,5P)-5-(1H-1,2,3-benzotriazol-1-yl)-3-(isoquinolin-4-yl)-6-methyl-1-(prop-2-yn-1-yl)pyrimidine-2,4(1H,3H)-dione, bound form" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BTP 
_pdbx_chem_comp_pcm.modified_residue_id                CSO 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C02 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
