data_A1LV8
# 
_chem_comp.id                                    A1LV8 
_chem_comp.name                                  RH140 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H25 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-12 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        399.488 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LV8 
_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        8XRR 
_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 
A1LV8 C14 C1  C 0 1 Y N N N N N 21.475 -4.408 -9.572  -4.044 0.960  0.049  C14 A1LV8 1  
A1LV8 C10 C2  C 0 1 Y N N N N N 19.560 2.872  -8.719  3.141  3.811  -0.054 C10 A1LV8 2  
A1LV8 C12 C3  C 0 1 Y N N N N N 22.655 -2.616 -9.792  -3.113 2.915  -0.021 C12 A1LV8 3  
A1LV8 C01 C4  C 0 1 Y N N N N N 18.402 3.046  -7.973  4.163  2.912  0.001  C01 A1LV8 4  
A1LV8 C02 C5  C 0 1 Y N N N N N 17.748 1.941  -7.425  3.903  1.550  0.044  C02 A1LV8 5  
A1LV8 C03 C6  C 0 1 Y N N N N N 18.245 0.668  -7.633  2.600  1.054  0.039  C03 A1LV8 6  
A1LV8 C04 C7  C 0 1 Y N N N N N 19.436 0.489  -8.397  1.530  1.971  -0.004 C04 A1LV8 7  
A1LV8 C06 C8  C 0 1 Y N N N N N 21.016 -0.997 -9.290  -0.742 2.402  -0.034 C06 A1LV8 8  
A1LV8 C07 C9  C 0 1 Y N N N N N 21.719 0.055  -9.865  -0.519 3.791  -0.116 C07 A1LV8 9  
A1LV8 C08 C10 C 0 1 Y N N N N N 21.261 1.354  -9.692  0.749  4.279  -0.126 C08 A1LV8 10 
A1LV8 C09 C11 C 0 1 Y N N N N N 20.076 1.562  -8.929  1.813  3.359  -0.062 C09 A1LV8 11 
A1LV8 C15 C12 C 0 1 Y N N N N N 20.950 -5.725 -9.500  -4.916 -0.129 0.098  C15 A1LV8 12 
A1LV8 C16 C13 C 0 1 Y N N N N N 19.616 -5.923 -9.164  -4.416 -1.398 0.142  C16 A1LV8 13 
A1LV8 C17 C14 C 0 1 Y N N N N N 18.794 -4.829 -8.897  -3.040 -1.613 0.139  C17 A1LV8 14 
A1LV8 C18 C15 C 0 1 Y N N N N N 19.308 -3.548 -8.971  -2.164 -0.549 0.084  C18 A1LV8 15 
A1LV8 C19 C16 C 0 1 Y N N N N N 20.665 -3.342 -9.311  -2.650 0.752  0.041  C19 A1LV8 16 
A1LV8 C21 C17 C 0 1 N N N N N N 17.187 -6.202 -7.893  -1.462 -3.215 -0.644 C21 A1LV8 17 
A1LV8 C22 C18 C 0 1 N N N N N N 16.499 -5.877 -6.575  -0.291 -3.644 0.243  C22 A1LV8 18 
A1LV8 C23 C19 C 0 1 N N N N N N 15.572 -4.675 -6.656  0.682  -4.512 -0.559 C23 A1LV8 19 
A1LV8 C25 C20 C 0 1 N N N N N N 16.161 -2.562 -5.666  2.606  -3.179 0.074  C25 A1LV8 20 
A1LV8 C26 C21 C 0 1 N N N N N N 15.573 -1.987 -6.947  2.254  -2.401 1.345  C26 A1LV8 21 
A1LV8 C27 C22 C 0 1 N N N N N N 16.126 -0.593 -7.243  2.831  -0.988 1.257  C27 A1LV8 22 
A1LV8 C29 C23 C 0 1 N N N N N N 18.221 -1.185 -5.983  2.666  -1.004 -1.159 C29 A1LV8 23 
A1LV8 C30 C24 C 0 1 N N N N N N 17.676 -2.584 -5.740  2.085  -2.418 -1.150 C30 A1LV8 24 
A1LV8 N05 N1  N 0 1 Y N N N N N 19.918 -0.766 -8.592  0.256  1.554  0.010  N05 A1LV8 25 
A1LV8 N11 N2  N 0 1 Y N N N N N 21.434 -2.235 -9.451  -2.079 2.004  -0.004 N11 A1LV8 26 
A1LV8 N13 N3  N 0 1 Y N N N N N 22.713 -3.935 -9.868  -4.254 2.303  0.013  N13 A1LV8 27 
A1LV8 N24 N4  N 0 1 N N N N N N 15.666 -3.910 -5.426  1.988  -4.513 0.119  N24 A1LV8 28 
A1LV8 N28 N5  N 0 1 N N N N N N 17.559 -0.468 -7.053  2.403  -0.296 0.068  N28 A1LV8 29 
A1LV8 O20 O1  O 0 1 N N N N N N 17.453 -5.011 -8.564  -2.575 -2.891 0.189  O20 A1LV8 30 
A1LV8 H1  H1  H 0 1 N N N N N N 20.068 3.728  -9.139  3.353  4.869  -0.091 H1  A1LV8 31 
A1LV8 H2  H2  H 0 1 N N N N N N 23.482 -1.948 -9.980  -2.990 3.987  -0.059 H2  A1LV8 32 
A1LV8 H3  H3  H 0 1 N N N N N N 18.006 4.039  -7.816  5.185  3.263  0.012  H3  A1LV8 33 
A1LV8 H4  H4  H 0 1 N N N N N N 16.852 2.081  -6.838  4.730  0.857  0.081  H4  A1LV8 34 
A1LV8 H5  H5  H 0 1 N N N N N N 22.613 -0.136 -10.441 -1.358 4.470  -0.170 H5  A1LV8 35 
A1LV8 H6  H6  H 0 1 N N N N N N 21.791 2.189  -10.126 0.936  5.341  -0.183 H6  A1LV8 36 
A1LV8 H7  H7  H 0 1 N N N N N N 21.587 -6.573 -9.706  -5.984 0.032  0.103  H7  A1LV8 37 
A1LV8 H8  H8  H 0 1 N N N N N N 19.216 -6.925 -9.110  -5.090 -2.240 0.179  H8  A1LV8 38 
A1LV8 H9  H9  H 0 1 N N N N N N 18.670 -2.700 -8.768  -1.099 -0.727 0.076  H9  A1LV8 39 
A1LV8 H10 H10 H 0 1 N N N N N N 16.529 -6.834 -8.508  -1.176 -2.341 -1.229 H10 A1LV8 40 
A1LV8 H11 H11 H 0 1 N N N N N N 18.129 -6.735 -7.697  -1.732 -4.032 -1.313 H11 A1LV8 41 
A1LV8 H12 H12 H 0 1 N N N N N N 15.909 -6.752 -6.265  0.230  -2.759 0.608  H12 A1LV8 42 
A1LV8 H13 H13 H 0 1 N N N N N N 17.272 -5.670 -5.820  -0.670 -4.216 1.090  H13 A1LV8 43 
A1LV8 H14 H14 H 0 1 N N N N N N 15.866 -4.041 -7.506  0.299  -5.531 -0.617 H14 A1LV8 44 
A1LV8 H15 H15 H 0 1 N N N N N N 14.537 -5.019 -6.796  0.792  -4.103 -1.564 H15 A1LV8 45 
A1LV8 H16 H16 H 0 1 N N N N N N 15.864 -1.914 -4.828  3.689  -3.284 0.004  H16 A1LV8 46 
A1LV8 H17 H17 H 0 1 N N N N N N 14.480 -1.922 -6.841  1.170  -2.345 1.448  H17 A1LV8 47 
A1LV8 H18 H18 H 0 1 N N N N N N 15.821 -2.655 -7.785  2.674  -2.912 2.211  H18 A1LV8 48 
A1LV8 H19 H19 H 0 1 N N N N N N 15.626 0.125  -6.576  2.511  -0.421 2.131  H19 A1LV8 49 
A1LV8 H20 H20 H 0 1 N N N N N N 15.894 -0.345 -8.289  3.919  -1.050 1.257  H20 A1LV8 50 
A1LV8 H21 H21 H 0 1 N N N N N N 19.289 -1.269 -6.233  3.744  -1.066 -1.307 H21 A1LV8 51 
A1LV8 H22 H22 H 0 1 N N N N N N 18.106 -0.604 -5.056  2.227  -0.447 -1.987 H22 A1LV8 52 
A1LV8 H23 H23 H 0 1 N N N N N N 17.988 -3.242 -6.565  2.387  -2.941 -2.058 H23 A1LV8 53 
A1LV8 H24 H24 H 0 1 N N N N N N 18.079 -2.969 -4.791  0.997  -2.364 -1.108 H24 A1LV8 54 
A1LV8 H25 H25 H 0 1 N N N N N N 14.758 -3.853 -5.010  1.901  -4.840 1.069  H25 A1LV8 55 
# 
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 
A1LV8 N13 C12 DOUB Y N 1  
A1LV8 N13 C14 SING Y N 2  
A1LV8 C07 C08 DOUB Y N 3  
A1LV8 C07 C06 SING Y N 4  
A1LV8 C12 N11 SING Y N 5  
A1LV8 C08 C09 SING Y N 6  
A1LV8 C14 C15 DOUB Y N 7  
A1LV8 C14 C19 SING Y N 8  
A1LV8 C15 C16 SING Y N 9  
A1LV8 N11 C19 SING Y N 10 
A1LV8 N11 C06 SING N N 11 
A1LV8 C19 C18 DOUB Y N 12 
A1LV8 C06 N05 DOUB Y N 13 
A1LV8 C16 C17 DOUB Y N 14 
A1LV8 C18 C17 SING Y N 15 
A1LV8 C09 C10 DOUB Y N 16 
A1LV8 C09 C04 SING Y N 17 
A1LV8 C17 O20 SING N N 18 
A1LV8 C10 C01 SING Y N 19 
A1LV8 N05 C04 SING Y N 20 
A1LV8 O20 C21 SING N N 21 
A1LV8 C04 C03 DOUB Y N 22 
A1LV8 C01 C02 DOUB Y N 23 
A1LV8 C21 C22 SING N N 24 
A1LV8 C03 C02 SING Y N 25 
A1LV8 C03 N28 SING N N 26 
A1LV8 C27 N28 SING N N 27 
A1LV8 C27 C26 SING N N 28 
A1LV8 N28 C29 SING N N 29 
A1LV8 C26 C25 SING N N 30 
A1LV8 C23 C22 SING N N 31 
A1LV8 C23 N24 SING N N 32 
A1LV8 C29 C30 SING N N 33 
A1LV8 C30 C25 SING N N 34 
A1LV8 C25 N24 SING N N 35 
A1LV8 C10 H1  SING N N 36 
A1LV8 C12 H2  SING N N 37 
A1LV8 C01 H3  SING N N 38 
A1LV8 C02 H4  SING N N 39 
A1LV8 C07 H5  SING N N 40 
A1LV8 C08 H6  SING N N 41 
A1LV8 C15 H7  SING N N 42 
A1LV8 C16 H8  SING N N 43 
A1LV8 C18 H9  SING N N 44 
A1LV8 C21 H10 SING N N 45 
A1LV8 C21 H11 SING N N 46 
A1LV8 C22 H12 SING N N 47 
A1LV8 C22 H13 SING N N 48 
A1LV8 C23 H14 SING N N 49 
A1LV8 C23 H15 SING N N 50 
A1LV8 C25 H16 SING N N 51 
A1LV8 C26 H17 SING N N 52 
A1LV8 C26 H18 SING N N 53 
A1LV8 C27 H19 SING N N 54 
A1LV8 C27 H20 SING N N 55 
A1LV8 C29 H21 SING N N 56 
A1LV8 C29 H22 SING N N 57 
A1LV8 C30 H23 SING N N 58 
A1LV8 C30 H24 SING N N 59 
A1LV8 N24 H25 SING N N 60 
# 
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 
A1LV8 InChI            InChI                1.06  "InChI=1S/C24H25N5O/c1-3-17-5-8-23-27-24(17)21(4-1)28-12-9-18(10-13-28)25-11-2-14-30-19-6-7-20-22(15-19)29(23)16-26-20/h1,3-8,15-16,18,25H,2,9-14H2" 
A1LV8 InChIKey         InChI                1.06  NUEIFXSLMFVCPQ-UHFFFAOYSA-N                                                                                                                          
A1LV8 SMILES_CANONICAL CACTVS               3.385 "C1CNC2CCN(CC2)c3cccc4ccc(nc34)n5cnc6ccc(OC1)cc56"                                                                                                   
A1LV8 SMILES           CACTVS               3.385 "C1CNC2CCN(CC2)c3cccc4ccc(nc34)n5cnc6ccc(OC1)cc56"                                                                                                   
A1LV8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2ccc-3nc2c(c1)N4CCC(CC4)NCCCOc5ccc6c(c5)n3cn6"                                                                                                  
A1LV8 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2ccc-3nc2c(c1)N4CCC(CC4)NCCCOc5ccc6c(c5)n3cn6"                                                                                                  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LV8 "Create component" 2024-01-12 PDBJ 
A1LV8 "Initial release"  2025-01-15 RCSB 
# 
