data_A1LVT
# 
_chem_comp.id                                    A1LVT 
_chem_comp.name                                  "5-amino-2-((6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino)-8-(2-(trifluoromethyl)benzyl)pyrido[2,3-d]pyrimidin-7(8H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H25 F3 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-05 
_chem_comp.pdbx_modified_date                    2024-04-05 
_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                        510.511 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LVT 
_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        8XN7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1LVT C11  C1  C 0 1 Y N N N N N 14.010 -2.782 -6.466  4.909  -1.512 -2.359 C11  A1LVT 1  
A1LVT C12  C2  C 0 1 Y N N N N N 12.648 -2.703 -6.661  4.448  -0.678 -3.360 C12  A1LVT 2  
A1LVT C13  C3  C 0 1 Y N N N N N 12.055 -1.492 -6.948  3.650  0.405  -3.044 C13  A1LVT 3  
A1LVT C14  C4  C 0 1 Y N N N N N 12.824 -0.351 -7.038  3.311  0.654  -1.727 C14  A1LVT 4  
A1LVT C17  C5  C 0 1 Y N N N N N 13.176 3.915  -4.823  -0.710 0.166  0.611  C17  A1LVT 5  
A1LVT C19  C6  C 0 1 Y N N N N N 13.618 2.746  -2.583  -2.760 -1.070 0.335  C19  A1LVT 6  
A1LVT C20  C7  C 0 1 Y N N N N N 13.852 2.966  -1.285  -3.513 -2.103 0.889  C20  A1LVT 7  
A1LVT C22  C8  C 0 1 N N N N N N 13.548 4.301  0.587   -3.738 -4.117 2.134  C22  A1LVT 8  
A1LVT C24  C9  C 0 1 Y N N N N N 14.351 0.614  -0.999  -5.513 -1.113 -0.003 C24  A1LVT 9  
A1LVT C25  C10 C 0 1 N N N N N N 14.736 -0.426 -0.080  -7.012 -1.172 -0.158 C25  A1LVT 10 
A1LVT C26  C11 C 0 1 N N N N N N 15.100 -1.733 -0.717  -7.456 -0.251 -1.295 C26  A1LVT 11 
A1LVT C29  C12 C 0 1 N N N N N N 14.266 -1.045 -2.828  -5.409 1.022  -1.343 C29  A1LVT 12 
A1LVT C30  C13 C 0 1 Y N N N N N 14.127 0.397  -2.231  -4.770 -0.087 -0.549 C30  A1LVT 13 
A1LVT C33  C14 C 0 1 Y N N N N N 12.437 5.025  -6.737  -0.844 2.463  0.786  C33  A1LVT 14 
A1LVT C34  C15 C 0 1 Y N N N N N 13.043 4.020  -7.510  0.550  2.516  0.830  C34  A1LVT 15 
A1LVT C35  C16 C 0 1 N N N N N N 12.983 4.046  -9.038  1.278  3.784  0.949  C35  A1LVT 16 
A1LVT C02  C17 C 0 1 N N N N N N 14.327 1.877  -9.100  3.319  2.506  0.907  C02  A1LVT 17 
A1LVT C04  C18 C 0 1 N N N N N N 15.060 0.800  -6.937  3.403  0.091  0.710  C04  A1LVT 18 
A1LVT C05  C19 C 0 1 Y N N N N N 14.185 -0.434 -6.843  3.772  -0.181 -0.726 C05  A1LVT 19 
A1LVT C06  C20 C 0 1 Y N N N N N 14.778 -1.642 -6.559  4.570  -1.264 -1.042 C06  A1LVT 20 
A1LVT C07  C21 C 0 1 N N N N N N 16.280 -1.703 -6.348  5.067  -2.177 0.049  C07  A1LVT 21 
A1LVT C15  C22 C 0 1 Y N N N N N 13.716 2.965  -6.849  1.281  1.312  0.751  C15  A1LVT 22 
A1LVT C23  C23 C 0 1 Y N N N N N 14.219 1.944  -0.466  -4.885 -2.118 0.717  C23  A1LVT 23 
A1LVT C28  C24 C 0 1 N N N N N N 14.635 -3.126 -2.269  -7.499 2.088  -1.927 C28  A1LVT 24 
A1LVT C31  C25 C 0 1 Y N N N N N 13.738 1.481  -3.091  -3.393 -0.066 -0.379 C31  A1LVT 25 
A1LVT C37  C26 C 0 1 N N N N N N 13.623 2.975  -9.811  2.658  3.738  0.984  C37  A1LVT 26 
A1LVT F08  F1  F 0 1 N N N N N N 16.920 -1.799 -7.535  5.865  -3.181 -0.510 F08  A1LVT 27 
A1LVT F09  F2  F 0 1 N N N N N N 16.701 -0.586 -5.722  5.821  -1.439 0.968  F09  A1LVT 28 
A1LVT F10  F3  F 0 1 N N N N N N 16.581 -2.772 -5.582  3.976  -2.759 0.703  F10  A1LVT 29 
A1LVT N03  N1  N 0 1 N N N N N N 14.375 1.860  -7.645  2.652  1.345  0.793  N03  A1LVT 30 
A1LVT N16  N2  N 0 1 Y N N N N N 13.761 2.952  -5.520  0.615  0.168  0.649  N16  A1LVT 31 
A1LVT N18  N3  N 0 1 N N N N N N 13.232 3.894  -3.379  -1.370 -1.043 0.504  N18  A1LVT 32 
A1LVT N27  N4  N 0 1 N N N N N N 14.276 -2.069 -1.795  -6.850 1.073  -1.086 N27  A1LVT 33 
A1LVT N32  N5  N 0 1 Y N N N N N 12.528 4.938  -5.410  -1.427 1.282  0.678  N32  A1LVT 34 
A1LVT N36  N6  N 0 1 N N N N N N 12.301 5.113  -9.733  0.604  4.984  1.023  N36  A1LVT 35 
A1LVT O01  O1  O 0 1 N N N N N N 14.843 1.020  -9.716  4.538  2.486  0.939  O01  A1LVT 36 
A1LVT O21  O2  O 0 1 N N N N N N 13.720 4.259  -0.790  -2.901 -3.091 1.595  O21  A1LVT 37 
A1LVT H111 H1  H 0 0 N N N N N N 14.472 -3.732 -6.242  5.529  -2.361 -2.606 H111 A1LVT 38 
A1LVT H121 H2  H 0 0 N N N N N N 12.042 -3.594 -6.589  4.713  -0.872 -4.389 H121 A1LVT 39 
A1LVT H131 H3  H 0 0 N N N N N N 10.988 -1.437 -7.102  3.290  1.057  -3.826 H131 A1LVT 40 
A1LVT H141 H4  H 0 0 N N N N N N 12.363 0.600  -7.260  2.688  1.500  -1.480 H141 A1LVT 41 
A1LVT H222 H5  H 0 0 N N N N N N 13.450 5.347  0.913   -3.126 -4.840 2.672  H222 A1LVT 42 
A1LVT H223 H6  H 0 0 N N N N N N 12.639 3.746  0.860   -4.462 -3.673 2.817  H223 A1LVT 43 
A1LVT H221 H7  H 0 0 N N N N N N 14.419 3.843  1.079   -4.265 -4.619 1.322  H221 A1LVT 44 
A1LVT H252 H8  H 0 0 N N N N N N 13.895 -0.604 0.606   -7.312 -2.195 -0.383 H252 A1LVT 45 
A1LVT H251 H9  H 0 0 N N N N N N 15.606 -0.071 0.491   -7.484 -0.852 0.771  H251 A1LVT 46 
A1LVT H261 H10 H 0 0 N N N N N N 16.138 -1.670 -1.077  -7.123 -0.660 -2.249 H261 A1LVT 47 
A1LVT H262 H11 H 0 0 N N N N N N 15.023 -2.525 0.042   -8.542 -0.165 -1.293 H262 A1LVT 48 
A1LVT H291 H12 H 0 0 N N N N N N 15.207 -1.105 -3.395  -4.959 1.973  -1.058 H291 A1LVT 49 
A1LVT H292 H13 H 0 0 N N N N N N 13.418 -1.232 -3.504  -5.239 0.848  -2.405 H292 A1LVT 50 
A1LVT H331 H14 H 0 0 N N N N N N 11.912 5.845  -7.205  -1.433 3.367  0.841  H331 A1LVT 51 
A1LVT H042 H15 H 0 0 N N N N N N 15.308 1.145  -5.922  2.789  -0.726 1.088  H042 A1LVT 52 
A1LVT H041 H16 H 0 0 N N N N N N 15.986 0.546  -7.474  4.310  0.170  1.309  H041 A1LVT 53 
A1LVT H231 H17 H 0 0 N N N N N N 14.411 2.130  0.580   -5.471 -2.917 1.146  H231 A1LVT 54 
A1LVT H282 H18 H 0 0 N N N N N N 13.985 -3.388 -3.117  -7.399 1.809  -2.976 H282 A1LVT 55 
A1LVT H283 H19 H 0 0 N N N N N N 15.674 -3.037 -2.618  -8.555 2.154  -1.667 H283 A1LVT 56 
A1LVT H281 H20 H 0 0 N N N N N N 14.572 -3.912 -1.502  -7.023 3.055  -1.762 H281 A1LVT 57 
A1LVT H311 H21 H 0 0 N N N N N N 13.541 1.297  -4.137  -2.812 0.738  -0.806 H311 A1LVT 58 
A1LVT H371 H22 H 0 0 N N N N N N 13.582 2.985  -10.890 3.227  4.651  1.076  H371 A1LVT 59 
A1LVT H181 H23 H 0 0 N N N N N N 12.986 4.733  -2.894  -0.870 -1.874 0.546  H181 A1LVT 60 
A1LVT H361 H25 H 0 0 N N N N N N 12.365 4.963  -10.720 -0.365 4.999  0.997  H361 A1LVT 61 
A1LVT H362 H26 H 0 0 N N N N N N 11.339 5.127  -9.460  1.100  5.814  1.102  H362 A1LVT 62 
# 
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 
A1LVT C02 O01  DOUB N N 1  
A1LVT N03 C02  SING N N 2  
A1LVT C05 C04  SING N N 3  
A1LVT C06 C05  DOUB Y N 4  
A1LVT F08 C07  SING N N 5  
A1LVT F09 C07  SING N N 6  
A1LVT F10 C07  SING N N 7  
A1LVT C07 C06  SING N N 8  
A1LVT C11 C06  SING Y N 9  
A1LVT C12 C11  DOUB Y N 10 
A1LVT C13 C12  SING Y N 11 
A1LVT C14 C13  DOUB Y N 12 
A1LVT C04 N03  SING N N 13 
A1LVT C15 N03  SING N N 14 
A1LVT N16 C15  DOUB Y N 15 
A1LVT C17 N16  SING Y N 16 
A1LVT C19 N18  SING N N 17 
A1LVT C20 C19  DOUB Y N 18 
A1LVT C22 O21  SING N N 19 
A1LVT O21 C20  SING N N 20 
A1LVT C23 C20  SING Y N 21 
A1LVT C24 C23  DOUB Y N 22 
A1LVT C26 C25  SING N N 23 
A1LVT N27 C26  SING N N 24 
A1LVT C28 N27  SING N N 25 
A1LVT C29 N27  SING N N 26 
A1LVT C25 C24  SING N N 27 
A1LVT C30 C24  SING Y N 28 
A1LVT C31 C30  DOUB Y N 29 
A1LVT N18 C17  SING N N 30 
A1LVT N32 C17  DOUB Y N 31 
A1LVT C33 N32  SING Y N 32 
A1LVT C34 C33  DOUB Y N 33 
A1LVT C35 C34  SING N N 34 
A1LVT N36 C35  SING N N 35 
A1LVT C37 C35  DOUB N N 36 
A1LVT C02 C37  SING N N 37 
A1LVT C05 C14  SING Y N 38 
A1LVT C15 C34  SING Y N 39 
A1LVT C19 C31  SING Y N 40 
A1LVT C29 C30  SING N N 41 
A1LVT C11 H111 SING N N 42 
A1LVT C12 H121 SING N N 43 
A1LVT C13 H131 SING N N 44 
A1LVT C14 H141 SING N N 45 
A1LVT C22 H222 SING N N 46 
A1LVT C22 H223 SING N N 47 
A1LVT C22 H221 SING N N 48 
A1LVT C25 H252 SING N N 49 
A1LVT C25 H251 SING N N 50 
A1LVT C26 H261 SING N N 51 
A1LVT C26 H262 SING N N 52 
A1LVT C29 H291 SING N N 53 
A1LVT C29 H292 SING N N 54 
A1LVT C33 H331 SING N N 55 
A1LVT C04 H042 SING N N 56 
A1LVT C04 H041 SING N N 57 
A1LVT C23 H231 SING N N 58 
A1LVT C28 H282 SING N N 59 
A1LVT C28 H283 SING N N 60 
A1LVT C28 H281 SING N N 61 
A1LVT C31 H311 SING N N 62 
A1LVT C37 H371 SING N N 63 
A1LVT N18 H181 SING N N 64 
A1LVT N36 H361 SING N N 65 
A1LVT N36 H362 SING N N 66 
# 
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 
A1LVT InChI            InChI                1.06  "InChI=1S/C26H25F3N6O2/c1-34-8-7-15-10-22(37-2)21(9-17(15)13-34)32-25-31-12-18-20(30)11-23(36)35(24(18)33-25)14-16-5-3-4-6-19(16)26(27,28)29/h3-6,9-12H,7-8,13-14,30H2,1-2H3,(H,31,32,33)" 
A1LVT InChIKey         InChI                1.06  LQUUWQNDKXYUCK-UHFFFAOYSA-N                                                                                                                                                                
A1LVT SMILES_CANONICAL CACTVS               3.385 "COc1cc2CCN(C)Cc2cc1Nc3ncc4C(=CC(=O)N(Cc5ccccc5C(F)(F)F)c4n3)N"                                                                                                                            
A1LVT SMILES           CACTVS               3.385 "COc1cc2CCN(C)Cc2cc1Nc3ncc4C(=CC(=O)N(Cc5ccccc5C(F)(F)F)c4n3)N"                                                                                                                            
A1LVT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCc2cc(c(cc2C1)Nc3ncc4c(n3)N(C(=O)C=C4N)Cc5ccccc5C(F)(F)F)OC"                                                                                                                          
A1LVT SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCc2cc(c(cc2C1)Nc3ncc4c(n3)N(C(=O)C=C4N)Cc5ccccc5C(F)(F)F)OC"                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1LVT 
_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        "5-azanyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl)amino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-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 
A1LVT "Create component" 2024-01-05 PDBJ 
A1LVT "Modify name"      2024-01-10 PDBJ 
A1LVT "Initial release"  2024-04-10 RCSB 
# 
