data_A1LV4
# 
_chem_comp.id                                    A1LV4 
_chem_comp.name                                  "cyclopropyl-[5-[[4-[4-[[(3~{S},4~{S})-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]methyl]-3-methyl-pyrazol-1-yl]pyrimidin-2-yl]amino]-1-methyl-indol-3-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H31 N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-11 
_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                        501.580 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LV4 
_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        8XQ0 
_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 
A1LV4 N1  N1  N 0 1 Y N N N N N 0.074  -11.596 4.950  -0.337 -0.854 -0.399 N1  A1LV4 1  
A1LV4 N3  N2  N 0 1 N N N N N N 1.155  -13.280 3.498  1.837  -0.125 0.053  N3  A1LV4 2  
A1LV4 C4  C1  C 0 1 Y N N N N N 0.008  -12.469 3.908  0.927  -1.152 -0.134 C4  A1LV4 3  
A1LV4 C5  C2  C 0 1 Y N N N N N 2.519  -13.261 4.037  3.149  -0.416 0.448  C5  A1LV4 4  
A1LV4 C6  C3  C 0 1 Y N N N N N 2.904  -12.453 5.137  4.196  0.373  0.004  C6  A1LV4 5  
A1LV4 C7  C4  C 0 1 Y N N N N N 4.241  -12.521 5.574  5.496  0.077  0.401  C7  A1LV4 6  
A1LV4 C8  C5  C 0 1 Y N N N N N 5.148  -13.406 4.874  5.746  -1.014 1.248  C8  A1LV4 7  
A1LV4 C10 C6  C 0 1 Y N N N N N 3.439  -14.106 3.402  3.397  -1.496 1.293  C10 A1LV4 8  
A1LV4 C13 C7  C 0 1 N N N N N N 7.394  -14.029 4.985  7.777  -2.066 2.308  C13 A1LV4 9  
A1LV4 C15 C8  C 0 1 N N N N N N 5.678  -10.401 8.710  8.490  2.310  -0.853 C15 A1LV4 10 
A1LV4 C17 C9  C 0 1 N N N N N N 5.064  -9.725  9.941  8.729  3.819  -0.770 C17 A1LV4 11 
A1LV4 C20 C10 C 0 1 Y N N N N N -1.462 -8.365  7.807  -4.702 -1.737 -1.300 C20 A1LV4 12 
A1LV4 C21 C11 C 0 1 N N N N N N -2.306 -7.381  8.623  -6.060 -2.330 -1.573 C21 A1LV4 13 
A1LV4 C22 C12 C 0 1 N N N N N N 0.924  -7.892  8.870  -5.373 0.761  -1.459 C22 A1LV4 14 
A1LV4 C24 C13 C 0 1 N N S N N N 3.446  -6.049  8.885  -8.055 2.056  0.740  C24 A1LV4 15 
A1LV4 C26 C14 C 0 1 N N N N N N 2.221  -6.994  7.261  -7.162 -0.087 -0.040 C26 A1LV4 16 
A1LV4 C1  C15 C 0 1 Y N N N N N -0.997 -10.897 5.273  -1.234 -1.815 -0.583 C1  A1LV4 17 
A1LV4 C11 C16 C 0 1 Y N N N N N 6.368  -12.466 6.448  7.737  -0.072 0.818  C11 A1LV4 18 
A1LV4 C12 C17 C 0 1 Y N N N N N 5.100  -11.919 6.620  6.813  0.686  0.128  C12 A1LV4 19 
A1LV4 C14 C18 C 0 1 N N N N N N 4.658  -10.885 7.663  7.076  1.819  -0.680 C14 A1LV4 20 
A1LV4 C16 C19 C 0 1 N N N N N N 5.762  -8.878  8.869  8.812  3.105  -2.120 C16 A1LV4 21 
A1LV4 C18 C20 C 0 1 Y N N N N N 0.225  -9.565  6.984  -3.082 -0.245 -0.973 C18 A1LV4 22 
A1LV4 C19 C21 C 0 1 Y N N N N N -0.094 -8.587  7.906  -4.400 -0.371 -1.247 C19 A1LV4 23 
A1LV4 C2  C22 C 0 1 Y N N N N N -2.164 -11.037 4.584  -0.829 -3.146 -0.495 C2  A1LV4 24 
A1LV4 C23 C23 C 0 1 N N N N N N 2.025  -6.056  9.433  -6.940 2.231  -0.313 C23 A1LV4 25 
A1LV4 C25 C24 C 0 1 N N S N N N 3.223  -5.876  7.519  -8.201 0.531  0.919  C25 A1LV4 26 
A1LV4 C27 C25 C 0 1 N N N N N N 3.733  -3.690  9.470  -8.145 4.007  2.130  C27 A1LV4 27 
A1LV4 C3  C26 C 0 1 Y N N N N N -2.232 -11.915 3.545  0.499  -3.414 -0.216 C3  A1LV4 28 
A1LV4 C9  C27 C 0 1 Y N N N N N 4.755  -14.175 3.809  4.682  -1.797 1.685  C9  A1LV4 29 
A1LV4 N2  N3  N 0 1 Y N N N N N -1.152 -12.620 3.215  1.341  -2.407 -0.044 N2  A1LV4 30 
A1LV4 N4  N4  N 0 1 Y N N N N N 6.248  -13.243 5.480  7.108  -1.066 1.472  N4  A1LV4 31 
A1LV4 N5  N5  N 0 1 Y N N N N N -0.900 -9.923  6.353  -2.564 -1.497 -0.861 N5  A1LV4 32 
A1LV4 N6  N6  N 0 1 Y N N N N N -1.958 -9.160  6.848  -3.606 -2.411 -1.066 N6  A1LV4 33 
A1LV4 N7  N7  N 0 1 N N N N N N 1.318  -6.851  8.419  -6.145 0.979  -0.228 N7  A1LV4 34 
A1LV4 O1  O1  O 0 1 N N N N N N 3.544  -10.455 7.659  6.162  2.395  -1.234 O1  A1LV4 35 
A1LV4 O2  O2  O 0 1 N N N N N N 4.456  -5.978  6.695  -9.519 0.113  0.559  O2  A1LV4 36 
A1LV4 O3  O3  O 0 1 N N N N N N 4.293  -4.991  9.472  -7.673 2.667  1.974  O3  A1LV4 37 
A1LV4 H1  H1  H 0 1 N N N N N N 0.988  -13.930 2.756  1.567  0.795  -0.089 H1  A1LV4 38 
A1LV4 H2  H2  H 0 1 N N N N N N 2.192  -11.804 5.626  4.004  1.212  -0.648 H2  A1LV4 39 
A1LV4 H3  H3  H 0 1 N N N N N N 3.110  -14.717 2.575  2.575  -2.105 1.639  H3  A1LV4 40 
A1LV4 H4  H4  H 0 1 N N N N N N 8.284  -13.801 5.589  8.055  -2.924 1.696  H4  A1LV4 41 
A1LV4 H5  H5  H 0 1 N N N N N N 7.164  -15.102 5.063  8.673  -1.630 2.750  H5  A1LV4 42 
A1LV4 H6  H6  H 0 1 N N N N N N 7.589  -13.771 3.934  7.101  -2.388 3.100  H6  A1LV4 43 
A1LV4 H7  H7  H 0 1 N N N N N N 6.598  -10.988 8.845  9.267  1.655  -0.458 H7  A1LV4 44 
A1LV4 H8  H8  H 0 1 N N N N N N 3.971  -9.677  10.054 7.863  4.457  -0.590 H8  A1LV4 45 
A1LV4 H9  H9  H 0 1 N N N N N N 5.530  -9.854  10.929 9.663  4.157  -0.320 H9  A1LV4 46 
A1LV4 H10 H10 H 0 1 N N N N N N -3.355 -7.438  8.296  -6.595 -2.461 -0.633 H10 A1LV4 47 
A1LV4 H11 H11 H 0 1 N N N N N N -2.240 -7.639  9.690  -6.625 -1.660 -2.222 H11 A1LV4 48 
A1LV4 H12 H12 H 0 1 N N N N N N -1.929 -6.359  8.469  -5.943 -3.296 -2.063 H12 A1LV4 49 
A1LV4 H13 H13 H 0 1 N N N N N N 0.429  -7.700  9.833  -4.825 1.669  -1.710 H13 A1LV4 50 
A1LV4 H14 H14 H 0 1 N N N N N N 1.783  -8.562  9.026  -6.052 0.508  -2.273 H14 A1LV4 51 
A1LV4 H15 H15 H 0 1 N N N N N N 3.903  -7.030  9.079  -8.990 2.486  0.379  H15 A1LV4 52 
A1LV4 H16 H16 H 0 1 N N N N N N 2.711  -7.979  7.252  -6.708 -0.970 0.409  H16 A1LV4 53 
A1LV4 H17 H17 H 0 1 N N N N N N 1.685  -6.843  6.312  -7.628 -0.342 -0.992 H17 A1LV4 54 
A1LV4 H18 H18 H 0 1 N N N N N N 7.258  -12.263 7.025  8.802  0.106  0.831  H18 A1LV4 55 
A1LV4 H19 H19 H 0 1 N N N N N N 6.728  -8.400  9.088  9.801  2.973  -2.559 H19 A1LV4 56 
A1LV4 H20 H20 H 0 1 N N N N N N 5.169  -8.223  8.213  8.002  3.272  -2.829 H20 A1LV4 57 
A1LV4 H21 H21 H 0 1 N N N N N N 1.210  -9.970  6.804  -2.538 0.682  -0.866 H21 A1LV4 58 
A1LV4 H22 H22 H 0 1 N N N N N N -3.031 -10.455 4.860  -1.536 -3.949 -0.639 H22 A1LV4 59 
A1LV4 H23 H23 H 0 1 N N N N N N 1.616  -5.037  9.500  -7.370 2.341  -1.309 H23 A1LV4 60 
A1LV4 H24 H24 H 0 1 N N N N N N 1.979  -6.535  10.422 -6.320 3.095  -0.071 H24 A1LV4 61 
A1LV4 H25 H25 H 0 1 N N N N N N 2.735  -4.910  7.325  -7.982 0.248  1.949  H25 A1LV4 62 
A1LV4 H26 H26 H 0 1 N N N N N N 4.442  -2.984  9.927  -7.813 4.399  3.091  H26 A1LV4 63 
A1LV4 H27 H27 H 0 1 N N N N N N 3.525  -3.382  8.435  -7.747 4.628  1.327  H27 A1LV4 64 
A1LV4 H28 H28 H 0 1 N N N N N N 2.796  -3.693  10.047 -9.234 4.016  2.090  H28 A1LV4 65 
A1LV4 H29 H29 H 0 1 N N N N N N -3.153 -12.038 2.994  0.845  -4.435 -0.141 H29 A1LV4 66 
A1LV4 H30 H30 H 0 1 N N N N N N 5.458  -14.819 3.302  4.864  -2.639 2.336  H30 A1LV4 67 
A1LV4 H32 H32 H 0 1 N N N N N N 4.237  -5.852  5.779  -9.670 -0.838 0.652  H32 A1LV4 68 
# 
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 
A1LV4 N1  C1  DOUB Y N 1  
A1LV4 N1  C4  SING Y N 2  
A1LV4 C1  C2  SING Y N 3  
A1LV4 C1  N5  SING N N 4  
A1LV4 C2  C3  DOUB Y N 5  
A1LV4 C3  N2  SING Y N 6  
A1LV4 N2  C4  DOUB Y N 7  
A1LV4 C4  N3  SING N N 8  
A1LV4 N3  C5  SING N N 9  
A1LV4 C5  C6  DOUB Y N 10 
A1LV4 C5  C10 SING Y N 11 
A1LV4 C6  C7  SING Y N 12 
A1LV4 C7  C8  DOUB Y N 13 
A1LV4 C7  C12 SING Y N 14 
A1LV4 C8  C9  SING Y N 15 
A1LV4 C8  N4  SING Y N 16 
A1LV4 C9  C10 DOUB Y N 17 
A1LV4 N4  C11 SING Y N 18 
A1LV4 N4  C13 SING N N 19 
A1LV4 C11 C12 DOUB Y N 20 
A1LV4 C12 C14 SING N N 21 
A1LV4 C14 C15 SING N N 22 
A1LV4 C14 O1  DOUB N N 23 
A1LV4 C15 C16 SING N N 24 
A1LV4 C15 C17 SING N N 25 
A1LV4 C16 C17 SING N N 26 
A1LV4 N5  C18 SING Y N 27 
A1LV4 N5  N6  SING Y N 28 
A1LV4 C18 C19 DOUB Y N 29 
A1LV4 C19 C20 SING Y N 30 
A1LV4 C19 C22 SING N N 31 
A1LV4 C20 N6  DOUB Y N 32 
A1LV4 C20 C21 SING N N 33 
A1LV4 C22 N7  SING N N 34 
A1LV4 N7  C23 SING N N 35 
A1LV4 N7  C26 SING N N 36 
A1LV4 C23 C24 SING N N 37 
A1LV4 C24 C25 SING N N 38 
A1LV4 C24 O3  SING N N 39 
A1LV4 C25 C26 SING N N 40 
A1LV4 C25 O2  SING N N 41 
A1LV4 O3  C27 SING N N 42 
A1LV4 N3  H1  SING N N 43 
A1LV4 C6  H2  SING N N 44 
A1LV4 C10 H3  SING N N 45 
A1LV4 C13 H4  SING N N 46 
A1LV4 C13 H5  SING N N 47 
A1LV4 C13 H6  SING N N 48 
A1LV4 C15 H7  SING N N 49 
A1LV4 C17 H8  SING N N 50 
A1LV4 C17 H9  SING N N 51 
A1LV4 C21 H10 SING N N 52 
A1LV4 C21 H11 SING N N 53 
A1LV4 C21 H12 SING N N 54 
A1LV4 C22 H13 SING N N 55 
A1LV4 C22 H14 SING N N 56 
A1LV4 C24 H15 SING N N 57 
A1LV4 C26 H16 SING N N 58 
A1LV4 C26 H17 SING N N 59 
A1LV4 C11 H18 SING N N 60 
A1LV4 C16 H19 SING N N 61 
A1LV4 C16 H20 SING N N 62 
A1LV4 C18 H21 SING N N 63 
A1LV4 C2  H22 SING N N 64 
A1LV4 C23 H23 SING N N 65 
A1LV4 C23 H24 SING N N 66 
A1LV4 C25 H25 SING N N 67 
A1LV4 C27 H26 SING N N 68 
A1LV4 C27 H27 SING N N 69 
A1LV4 C27 H28 SING N N 70 
A1LV4 C3  H29 SING N N 71 
A1LV4 C9  H30 SING N N 72 
A1LV4 O2  H32 SING N N 73 
# 
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 
A1LV4 InChI            InChI                1.06  "InChI=1S/C27H31N7O3/c1-16-18(11-33-14-23(35)24(15-33)37-3)12-34(31-16)25-8-9-28-27(30-25)29-19-6-7-22-20(10-19)21(13-32(22)2)26(36)17-4-5-17/h6-10,12-13,17,23-24,35H,4-5,11,14-15H2,1-3H3,(H,28,29,30)/t23-,24-/m0/s1" 
A1LV4 InChIKey         InChI                1.06  CBNDBWHBUUWRCT-ZEQRLZLVSA-N                                                                                                                                                                                              
A1LV4 SMILES_CANONICAL CACTVS               3.385 "CO[C@H]1CN(C[C@@H]1O)Cc2cn(nc2C)c3ccnc(Nc4ccc5n(C)cc(C(=O)C6CC6)c5c4)n3"                                                                                                                                                
A1LV4 SMILES           CACTVS               3.385 "CO[CH]1CN(C[CH]1O)Cc2cn(nc2C)c3ccnc(Nc4ccc5n(C)cc(C(=O)C6CC6)c5c4)n3"                                                                                                                                                   
A1LV4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(cn4C)C(=O)C5CC5)CN6C[C@@H]([C@H](C6)OC)O"                                                                                                                                            
A1LV4 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(cn4C)C(=O)C5CC5)CN6CC(C(C6)OC)O"                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1LV4 
_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        "cyclopropyl-[5-[[4-[4-[[(3~{S},4~{S})-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]methyl]-3-methyl-pyrazol-1-yl]pyrimidin-2-yl]amino]-1-methyl-indol-3-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LV4 "Create component" 2024-01-11 PDBJ 
A1LV4 "Initial release"  2025-01-15 RCSB 
# 
