data_A1L3M
# 
_chem_comp.id                                    A1L3M 
_chem_comp.name                                  "~{N}-[(1~{S})-4-azanyl-4-oxidanylidene-1-phenyl-butyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H26 F3 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-07 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        481.509 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L3M 
_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        9IXT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L3M C10  C1  C 0 1 Y N N N N N 12.765 -10.016 -5.407 -3.912 2.054  0.289  C10  A1L3M 1  
A1L3M C12  C2  C 0 1 Y N N N N N 14.906 -8.949  -5.688 -2.965 2.928  2.307  C12  A1L3M 2  
A1L3M C17  C3  C 0 1 N N N N N N 9.134  -12.414 -2.648 -1.276 -2.087 -0.180 C17  A1L3M 3  
A1L3M C02  C4  C 0 1 N N N N N N 11.282 -12.324 -3.888 -2.180 -0.090 -1.283 C02  A1L3M 4  
A1L3M C04  C5  C 0 1 N N S N N N 11.620 -10.901 -5.916 -4.300 0.877  -0.567 C04  A1L3M 5  
A1L3M C05  C6  C 0 1 N N N N N N 10.726 -10.154 -6.899 -5.630 0.303  -0.074 C05  A1L3M 6  
A1L3M C06  C7  C 0 1 N N N N N N 9.975  -8.996  -6.233 -6.085 -0.812 -1.018 C06  A1L3M 7  
A1L3M C07  C8  C 0 1 N N N N N N 8.504  -9.281  -5.918 -7.395 -1.378 -0.532 C07  A1L3M 8  
A1L3M C11  C9  C 0 1 Y N N N N N 13.888 -9.753  -6.190 -3.321 1.848  1.522  C11  A1L3M 9  
A1L3M C13  C10 C 0 1 Y N N N N N 14.799 -8.421  -4.408 -3.202 4.215  1.861  C13  A1L3M 10 
A1L3M C14  C11 C 0 1 Y N N N N N 13.682 -8.690  -3.635 -3.788 4.422  0.627  C14  A1L3M 11 
A1L3M C15  C12 C 0 1 Y N N N N N 12.671 -9.485  -4.133 -4.144 3.341  -0.159 C15  A1L3M 12 
A1L3M C18  C13 C 0 1 Y N N N N N 8.347  -13.202 -1.621 0.016  -2.215 0.588  C18  A1L3M 13 
A1L3M C19  C14 C 0 1 Y N N N N N 7.108  -12.671 -1.216 0.028  -3.048 1.699  C19  A1L3M 14 
A1L3M C20  C15 C 0 1 Y N N N N N 6.338  -13.340 -0.285 1.180  -3.219 2.441  C20  A1L3M 15 
A1L3M C21  C16 C 0 1 Y N N N N N 6.798  -14.547 0.250  2.335  -2.557 2.078  C21  A1L3M 16 
A1L3M C22  C17 C 0 1 Y N N N N N 8.014  -15.070 -0.154 2.329  -1.718 0.969  C22  A1L3M 17 
A1L3M C23  C18 C 0 1 Y N N N N N 8.472  -16.377 0.477  3.569  -1.005 0.576  C23  A1L3M 18 
A1L3M C24  C19 C 0 1 Y N N N N N 8.551  -17.570 -0.217 3.573  0.384  0.467  C24  A1L3M 19 
A1L3M C25  C20 C 0 1 Y N N N N N 8.962  -18.710 0.474  4.730  1.042  0.100  C25  A1L3M 20 
A1L3M C26  C21 C 0 1 Y N N N N N 9.268  -18.660 1.836  5.884  0.325  -0.158 C26  A1L3M 21 
A1L3M C27  C22 C 0 1 N N N N N N 9.722  -19.893 2.627  7.144  1.049  -0.558 C27  A1L3M 22 
A1L3M C31  C23 C 0 1 Y N N N N N 9.181  -17.462 2.504  5.886  -1.054 -0.051 C31  A1L3M 23 
A1L3M C32  C24 C 0 1 Y N N N N N 8.789  -16.332 1.822  4.737  -1.722 0.320  C32  A1L3M 24 
A1L3M C33  C25 C 0 1 Y N N N N N 8.781  -14.389 -1.105 1.158  -1.543 0.222  C33  A1L3M 25 
A1L3M C34  C26 C 0 1 N N N N N N 10.142 -14.992 -1.522 1.212  -0.600 -0.951 C34  A1L3M 26 
A1L3M C35  C27 C 0 1 N N N N N N 11.029 -13.785 -1.881 0.063  -0.870 -1.920 C35  A1L3M 27 
A1L3M F28  F1  F 0 1 N N N N N N 9.056  -19.952 3.808  7.879  1.371  0.588  F28  A1L3M 28 
A1L3M F29  F2  F 0 1 N N N N N N 9.499  -21.057 1.945  7.912  0.225  -1.388 F29  A1L3M 29 
A1L3M F30  F3  F 0 1 N N N N N N 11.041 -19.772 2.929  6.811  2.221  -1.243 F30  A1L3M 30 
A1L3M N03  N1  N 0 1 N N N N N N 10.764 -11.360 -4.823 -3.261 -0.153 -0.480 N03  A1L3M 31 
A1L3M N08  N2  N 0 1 N N N N N N 7.480  -8.692  -6.745 -7.990 -2.378 -1.211 N08  A1L3M 32 
A1L3M N16  N3  N 0 1 N N N N N N 10.466 -12.827 -2.810 -1.177 -0.977 -1.133 N16  A1L3M 33 
A1L3M O01  O1  O 0 1 N N N N N N 12.401 -12.691 -4.012 -2.111 0.768  -2.142 O01  A1L3M 34 
A1L3M O09  O2  O 0 1 N N N N N N 8.174  -9.952  -4.990 -7.913 -0.933 0.470  O09  A1L3M 35 
A1L3M H121 H1  H 0 0 N N N N N N 15.776 -8.736  -6.291 -2.503 2.767  3.270  H121 A1L3M 36 
A1L3M H172 H2  H 0 0 N N N N N N 9.138  -11.358 -2.340 -1.470 -3.013 -0.721 H172 A1L3M 37 
A1L3M H171 H3  H 0 0 N N N N N N 8.625  -12.511 -3.618 -2.093 -1.896 0.515  H171 A1L3M 38 
A1L3M H041 H4  H 0 0 N N N N N N 12.055 -11.771 -6.430 -4.405 1.200  -1.603 H041 A1L3M 39 
A1L3M H052 H5  H 0 0 N N N N N N 9.992  -10.859 -7.316 -5.501 -0.101 0.930  H052 A1L3M 40 
A1L3M H051 H6  H 0 0 N N N N N N 11.350 -9.751  -7.710 -6.381 1.092  -0.055 H051 A1L3M 41 
A1L3M H061 H7  H 0 0 N N N N N N 10.486 -8.754  -5.290 -6.214 -0.409 -2.022 H061 A1L3M 42 
A1L3M H062 H8  H 0 0 N N N N N N 10.019 -8.128  -6.907 -5.333 -1.602 -1.037 H062 A1L3M 43 
A1L3M H111 H9  H 0 0 N N N N N N 13.967 -10.172 -7.182 -3.136 0.842  1.870  H111 A1L3M 44 
A1L3M H131 H10 H 0 0 N N N N N N 15.589 -7.799  -4.014 -2.924 5.059  2.475  H131 A1L3M 45 
A1L3M H141 H11 H 0 0 N N N N N N 13.602 -8.277  -2.640 -3.973 5.427  0.278  H141 A1L3M 46 
A1L3M H151 H12 H 0 0 N N N N N N 11.802 -9.694  -3.526 -4.602 3.503  -1.124 H151 A1L3M 47 
A1L3M H191 H13 H 0 0 N N N N N N 6.759  -11.738 -1.634 -0.874 -3.569 1.986  H191 A1L3M 48 
A1L3M H201 H14 H 0 0 N N N N N N 5.387  -12.934 0.028  1.176  -3.868 3.304  H201 A1L3M 49 
A1L3M H211 H15 H 0 0 N N N N N N 6.202  -15.073 0.981  3.240  -2.689 2.653  H211 A1L3M 50 
A1L3M H241 H16 H 0 0 N N N N N N 8.301  -17.618 -1.267 2.672  0.945  0.668  H241 A1L3M 51 
A1L3M H251 H17 H 0 0 N N N N N N 9.045  -19.649 -0.054 4.734  2.118  0.015  H251 A1L3M 52 
A1L3M H311 H18 H 0 0 N N N N N N 9.418  -17.407 3.556  6.790  -1.610 -0.255 H311 A1L3M 53 
A1L3M H321 H19 H 0 0 N N N N N N 8.728  -15.391 2.349  4.740  -2.799 0.407  H321 A1L3M 54 
A1L3M H341 H20 H 0 0 N N N N N N 10.583 -15.560 -0.690 1.142  0.426  -0.589 H341 A1L3M 55 
A1L3M H342 H21 H 0 0 N N N N N N 10.020 -15.653 -2.393 2.160  -0.732 -1.473 H342 A1L3M 56 
A1L3M H352 H22 H 0 0 N N N N N N 11.261 -13.250 -0.948 -0.021 -0.048 -2.631 H352 A1L3M 57 
A1L3M H351 H23 H 0 0 N N N N N N 11.959 -14.172 -2.322 0.243  -1.803 -2.454 H351 A1L3M 58 
A1L3M H031 H24 H 0 0 N N N N N N 9.832  -11.009 -4.727 -3.352 -0.881 0.155  H031 A1L3M 59 
A1L3M H082 H25 H 0 0 N N N N N N 6.515  -8.850  -6.535 -7.576 -2.734 -2.013 H082 A1L3M 60 
A1L3M H081 H26 H 0 0 N N N N N N 7.735  -8.125  -7.529 -8.833 -2.742 -0.898 H081 A1L3M 61 
# 
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 
A1L3M C02 O01  DOUB N N 1  
A1L3M C04 N03  SING N N 2  
A1L3M C06 C05  SING N N 3  
A1L3M C07 C06  SING N N 4  
A1L3M N08 C07  SING N N 5  
A1L3M O09 C07  DOUB N N 6  
A1L3M C05 C04  SING N N 7  
A1L3M C10 C04  SING N N 8  
A1L3M C11 C10  DOUB Y N 9  
A1L3M C12 C11  SING Y N 10 
A1L3M C13 C12  DOUB Y N 11 
A1L3M C14 C13  SING Y N 12 
A1L3M C15 C14  DOUB Y N 13 
A1L3M N03 C02  SING N N 14 
A1L3M N16 C02  SING N N 15 
A1L3M C17 N16  SING N N 16 
A1L3M C18 C17  SING N N 17 
A1L3M C19 C18  DOUB Y N 18 
A1L3M C20 C19  SING Y N 19 
A1L3M C21 C20  DOUB Y N 20 
A1L3M C22 C21  SING Y N 21 
A1L3M C24 C23  DOUB Y N 22 
A1L3M C25 C24  SING Y N 23 
A1L3M C26 C25  DOUB Y N 24 
A1L3M F28 C27  SING N N 25 
A1L3M F29 C27  SING N N 26 
A1L3M F30 C27  SING N N 27 
A1L3M C27 C26  SING N N 28 
A1L3M C31 C26  SING Y N 29 
A1L3M C32 C31  DOUB Y N 30 
A1L3M C23 C22  SING N N 31 
A1L3M C33 C22  DOUB Y N 32 
A1L3M C34 C33  SING N N 33 
A1L3M C35 C34  SING N N 34 
A1L3M C10 C15  SING Y N 35 
A1L3M N16 C35  SING N N 36 
A1L3M C18 C33  SING Y N 37 
A1L3M C23 C32  SING Y N 38 
A1L3M C12 H121 SING N N 39 
A1L3M C17 H172 SING N N 40 
A1L3M C17 H171 SING N N 41 
A1L3M C04 H041 SING N N 42 
A1L3M C05 H052 SING N N 43 
A1L3M C05 H051 SING N N 44 
A1L3M C06 H061 SING N N 45 
A1L3M C06 H062 SING N N 46 
A1L3M C11 H111 SING N N 47 
A1L3M C13 H131 SING N N 48 
A1L3M C14 H141 SING N N 49 
A1L3M C15 H151 SING N N 50 
A1L3M C19 H191 SING N N 51 
A1L3M C20 H201 SING N N 52 
A1L3M C21 H211 SING N N 53 
A1L3M C24 H241 SING N N 54 
A1L3M C25 H251 SING N N 55 
A1L3M C31 H311 SING N N 56 
A1L3M C32 H321 SING N N 57 
A1L3M C34 H341 SING N N 58 
A1L3M C34 H342 SING N N 59 
A1L3M C35 H352 SING N N 60 
A1L3M C35 H351 SING N N 61 
A1L3M N03 H031 SING N N 62 
A1L3M N08 H082 SING N N 63 
A1L3M N08 H081 SING N N 64 
# 
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 
A1L3M InChI            InChI                1.06  "InChI=1S/C27H26F3N3O2/c28-27(29,30)21-11-9-18(10-12-21)22-8-4-7-20-17-33(16-15-23(20)22)26(35)32-24(13-14-25(31)34)19-5-2-1-3-6-19/h1-12,24H,13-17H2,(H2,31,34)(H,32,35)/t24-/m1/s1" 
A1L3M InChIKey         InChI                1.06  HWEZEMYRSACYJY-XMMPIXPASA-N                                                                                                                                                           
A1L3M SMILES_CANONICAL CACTVS               3.385 "NC(=O)CC[C@H](NC(=O)N1CCc2c(C1)cccc2c3ccc(cc3)C(F)(F)F)c4ccccc4"                                                                                                                     
A1L3M SMILES           CACTVS               3.385 "NC(=O)CC[CH](NC(=O)N1CCc2c(C1)cccc2c3ccc(cc3)C(F)(F)F)c4ccccc4"                                                                                                                      
A1L3M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@H](CCC(=O)N)NC(=O)N2CCc3c(cccc3c4ccc(cc4)C(F)(F)F)C2"                                                                                                                   
A1L3M SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(CCC(=O)N)NC(=O)N2CCc3c(cccc3c4ccc(cc4)C(F)(F)F)C2"                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1L3M 
_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        "~{N}-[(1~{S})-4-azanyl-4-oxidanylidene-1-phenyl-butyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-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 
A1L3M "Create component" 2024-08-07 PDBJ 
A1L3M "Initial release"  2025-04-16 RCSB 
# 
