data_A1LV7
# 
_chem_comp.id                                    A1LV7 
_chem_comp.name                                  "cyclopropyl-[1-(2-fluoranylethyl)-5-[[4-[4-[[(3~{R},4~{S})-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]methyl]-3-methyl-pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H32 F N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-12 
_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                        533.597 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LV7 
_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        8XQ2 
_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 
A1LV7 N1  N1  N 0 1 Y N N N N N 4.504  12.460 -31.935 -0.934  -0.667 -0.683 N1  A1LV7 1  
A1LV7 N3  N2  N 0 1 N N N N N N 3.360  11.303 -33.818 1.191   0.148  -0.151 N3  A1LV7 2  
A1LV7 C4  C1  C 0 1 Y N N N N N 4.519  11.565 -32.966 0.349   -0.908 -0.457 C4  A1LV7 3  
A1LV7 C5  C2  C 0 1 Y N N N N N 2.018  11.909 -33.754 2.522   -0.098 0.205  C5  A1LV7 4  
A1LV7 C6  C3  C 0 1 Y N N N N N 1.632  12.792 -32.717 3.510   0.807  -0.144 C6  A1LV7 5  
A1LV7 C7  C4  C 0 1 Y N N N N N 0.323  13.324 -32.722 4.831   0.555  0.214  C7  A1LV7 6  
A1LV7 C8  C5  C 0 1 Y N N N N N -0.578 12.949 -33.787 5.161   -0.609 0.924  C8  A1LV7 7  
A1LV7 C10 C6  C 0 1 Y N N N N N 1.111  11.572 -34.768 2.850   -1.251 0.915  C10 A1LV7 8  
A1LV7 C13 C7  C 0 1 N N N N N N -2.815 13.445 -34.393 7.268   -1.640 1.849  C13 A1LV7 9  
A1LV7 C15 C8  C 0 1 N N N N N N -0.901 15.532 -29.547 7.657   3.118  -0.771 C15 A1LV7 10 
A1LV7 C17 C9  C 0 1 N N N N N N -0.450 16.937 -29.125 7.913   4.076  -1.936 C17 A1LV7 11 
A1LV7 C20 C10 C 0 1 Y N N N N N 6.091  14.704 -28.278 -5.237  -1.728 -1.688 C20 A1LV7 12 
A1LV7 C21 C11 C 0 1 N N N N N N 6.892  15.294 -27.109 -6.553  -2.374 -2.037 C21 A1LV7 13 
A1LV7 C22 C12 C 0 1 N N N N N N 3.791  15.895 -27.795 -6.078  0.717  -1.530 C22 A1LV7 14 
A1LV7 C24 C13 C 0 1 N N R N N N 1.205  14.483 -26.840 -8.405  1.909  1.078  C24 A1LV7 15 
A1LV7 C26 C14 C 0 1 N N N N N N 2.593  16.172 -25.977 -6.050  1.277  0.834  C26 A1LV7 16 
A1LV7 C28 C15 C 0 1 N N N N N N -3.578 12.128 -34.118 7.622   -2.765 0.875  C28 A1LV7 17 
A1LV7 C1  C16 C 0 1 Y N N N N N 5.606  12.644 -31.218 -1.767  -1.657 -0.979 C1  A1LV7 18 
A1LV7 C11 C17 C 0 1 Y N N N N N -1.732 14.322 -32.495 7.080   0.510  0.607  C11 A1LV7 19 
A1LV7 C12 C18 C 0 1 Y N N N N N -0.483 14.240 -31.885 6.102   1.279  0.013  C12 A1LV7 20 
A1LV7 C14 C19 C 0 1 N N N N N N 0.043  14.914 -30.596 6.280   2.515  -0.656 C14 A1LV7 21 
A1LV7 C16 C20 C 0 1 N N N N N N -1.701 16.751 -29.998 7.795   4.619  -0.510 C16 A1LV7 22 
A1LV7 C18 C21 C 0 1 Y N N N N N 4.450  14.234 -29.714 -3.719  -0.181 -1.177 C18 A1LV7 23 
A1LV7 C19 C22 C 0 1 Y N N N N N 4.762  14.959 -28.590 -5.028  -0.362 -1.464 C19 A1LV7 24 
A1LV7 C2  C23 C 0 1 Y N N N N N 6.747  11.936 -31.460 -1.273  -2.959 -1.049 C2  A1LV7 25 
A1LV7 C23 C24 C 0 1 N N N N N N 2.616  14.160 -27.208 -8.042  1.606  -0.398 C23 A1LV7 26 
A1LV7 C25 C25 C 0 1 N N S N N N 1.160  15.758 -26.257 -7.021  2.038  1.755  C25 A1LV7 27 
A1LV7 C27 C26 C 0 1 N N N N N N -0.502 13.059 -26.162 -10.564 1.020  1.621  C27 A1LV7 28 
A1LV7 C3  C27 C 0 1 Y N N N N N 6.755  11.047 -32.496 0.073   -3.169 -0.807 C3  A1LV7 29 
A1LV7 C9  C28 C 0 1 Y N N N N N -0.174 12.082 -34.787 4.156   -1.509 1.267  C9  A1LV7 30 
A1LV7 F1  F1  F 0 1 N N N N N N -4.131 12.175 -32.865 8.330   -3.763 1.552  F1  A1LV7 31 
A1LV7 N2  N3  N 0 1 Y N N N N N 5.659  10.870 -33.223 0.847   -2.134 -0.517 N2  A1LV7 32 
A1LV7 N4  N4  N 0 1 Y N N N N N -1.649 13.583 -33.503 6.526   -0.595 1.139  N4  A1LV7 33 
A1LV7 N5  N5  N 0 1 Y N N N N N 5.552  13.568 -30.091 -3.118  -1.399 -1.216 N5  A1LV7 34 
A1LV7 N6  N6  N 0 1 Y N N N N N 6.574  13.840 -29.191 -4.096  -2.350 -1.536 N6  A1LV7 35 
A1LV7 N7  N7  N 0 1 N N N N N N 3.401  15.316 -26.828 -6.851  0.726  -0.281 N7  A1LV7 36 
A1LV7 O1  O1  O 0 1 N N N N N N 1.214  14.950 -30.378 5.324   3.089  -1.137 O1  A1LV7 37 
A1LV7 O2  O2  O 0 1 N N N N N N 0.363  15.705 -25.028 -7.046  1.439  3.052  O2  A1LV7 38 
A1LV7 O3  O3  O 0 1 N N N N N N 0.798  13.488 -25.857 -9.148  0.829  1.648  O3  A1LV7 39 
A1LV7 H1  H1  H 0 1 N N N N N N 3.496  10.623 -34.539 0.858   1.059  -0.183 H1  A1LV7 40 
A1LV7 H2  H2  H 0 1 N N N N N N 2.328  13.055 -31.934 3.256   1.703  -0.692 H2  A1LV7 41 
A1LV7 H3  H3  H 0 1 N N N N N N 1.423  10.898 -35.553 2.074   -1.951 1.188  H3  A1LV7 42 
A1LV7 H4  H4  H 0 1 N N N N N N -2.471 13.448 -35.438 6.653   -2.038 2.656  H4  A1LV7 43 
A1LV7 H5  H5  H 0 1 N N N N N N -3.494 14.294 -34.228 8.183   -1.217 2.264  H5  A1LV7 44 
A1LV7 H6  H6  H 0 1 N N N N N N -1.336 14.871 -28.783 8.479   2.475  -0.458 H6  A1LV7 45 
A1LV7 H7  H7  H 0 1 N N N N N N 0.462  17.376 -29.556 8.904   4.064  -2.389 H7  A1LV7 46 
A1LV7 H8  H8  H 0 1 N N N N N N -0.552 17.257 -28.077 7.086   4.271  -2.619 H8  A1LV7 47 
A1LV7 H9  H9  H 0 1 N N N N N N 7.920  14.902 -27.133 -6.670  -2.396 -3.121 H9  A1LV7 48 
A1LV7 H10 H10 H 0 1 N N N N N N 6.916  16.390 -27.197 -6.573  -3.392 -1.649 H10 A1LV7 49 
A1LV7 H11 H11 H 0 1 N N N N N N 6.415  15.013 -26.159 -7.368  -1.800 -1.596 H11 A1LV7 50 
A1LV7 H12 H12 H 0 1 N N N N N N 4.325  16.807 -27.489 -5.596  1.685  -1.666 H12 A1LV7 51 
A1LV7 H13 H13 H 0 1 N N N N N N 2.936  16.167 -28.432 -6.747  0.522  -2.369 H13 A1LV7 52 
A1LV7 H14 H14 H 0 1 N N N N N N 0.563  14.428 -27.731 -8.962  2.843  1.157  H14 A1LV7 53 
A1LV7 H15 H15 H 0 1 N N N N N N 2.843  16.012 -24.918 -5.294  1.960  0.446  H15 A1LV7 54 
A1LV7 H16 H16 H 0 1 N N N N N N 2.748  17.230 -26.234 -5.571  0.469  1.386  H16 A1LV7 55 
A1LV7 H17 H17 H 0 1 N N N N N N -4.375 12.002 -34.866 6.707   -3.188 0.460  H17 A1LV7 56 
A1LV7 H18 H18 H 0 1 N N N N N N -2.880 11.280 -34.179 8.237   -2.367 0.068  H18 A1LV7 57 
A1LV7 H19 H19 H 0 1 N N N N N N -2.586 14.897 -32.170 8.131   0.757  0.639  H19 A1LV7 58 
A1LV7 H20 H20 H 0 1 N N N N N N -1.685 17.059 -31.054 6.891   5.171  -0.255 H20 A1LV7 59 
A1LV7 H21 H21 H 0 1 N N N N N N -2.699 16.940 -29.576 8.709   4.963  -0.026 H21 A1LV7 60 
A1LV7 H22 H22 H 0 1 N N N N N N 3.489  14.205 -30.206 -3.239  0.760  -0.955 H22 A1LV7 61 
A1LV7 H23 H23 H 0 1 N N N N N N 7.624  12.076 -30.846 -1.926  -3.786 -1.287 H23 A1LV7 62 
A1LV7 H24 H24 H 0 1 N N N N N N 2.959  13.269 -26.662 -8.858  1.084  -0.896 H24 A1LV7 63 
A1LV7 H25 H25 H 0 1 N N N N N N 2.698  13.981 -28.290 -7.791  2.525  -0.928 H25 A1LV7 64 
A1LV7 H26 H26 H 0 1 N N N N N N 0.712  16.482 -26.953 -6.732  3.087  1.827  H26 A1LV7 65 
A1LV7 H27 H27 H 0 1 N N N N N N -0.822 12.306 -25.427 -10.896 1.130  0.589  H27 A1LV7 66 
A1LV7 H28 H28 H 0 1 N N N N N N -1.188 13.918 -26.130 -11.055 0.158  2.071  H28 A1LV7 67 
A1LV7 H29 H29 H 0 1 N N N N N N -0.515 12.616 -27.169 -10.820 1.918  2.183  H29 A1LV7 68 
A1LV7 H30 H30 H 0 1 N N N N N N 7.651  10.489 -32.723 0.487   -4.165 -0.853 H30 A1LV7 69 
A1LV7 H31 H31 H 0 1 N N N N N N -0.857 11.806 -35.576 4.399   -2.405 1.818  H31 A1LV7 70 
A1LV7 H33 H33 H 0 1 N N N N N N 0.332  16.568 -24.633 -6.204  1.490  3.525  H33 A1LV7 71 
# 
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 
A1LV7 C9  C10 DOUB Y N 1  
A1LV7 C9  C8  SING Y N 2  
A1LV7 C10 C5  SING Y N 3  
A1LV7 C13 C28 SING N N 4  
A1LV7 C13 N4  SING N N 5  
A1LV7 C28 F1  SING N N 6  
A1LV7 N3  C5  SING N N 7  
A1LV7 N3  C4  SING N N 8  
A1LV7 C8  N4  SING Y N 9  
A1LV7 C8  C7  DOUB Y N 10 
A1LV7 C5  C6  DOUB Y N 11 
A1LV7 N4  C11 SING Y N 12 
A1LV7 N2  C4  DOUB Y N 13 
A1LV7 N2  C3  SING Y N 14 
A1LV7 C4  N1  SING Y N 15 
A1LV7 C7  C6  SING Y N 16 
A1LV7 C7  C12 SING Y N 17 
A1LV7 C3  C2  DOUB Y N 18 
A1LV7 C11 C12 DOUB Y N 19 
A1LV7 N1  C1  DOUB Y N 20 
A1LV7 C12 C14 SING N N 21 
A1LV7 C2  C1  SING Y N 22 
A1LV7 C1  N5  SING N N 23 
A1LV7 C14 O1  DOUB N N 24 
A1LV7 C14 C15 SING N N 25 
A1LV7 N5  C18 SING Y N 26 
A1LV7 N5  N6  SING Y N 27 
A1LV7 C16 C15 SING N N 28 
A1LV7 C16 C17 SING N N 29 
A1LV7 C18 C19 DOUB Y N 30 
A1LV7 C15 C17 SING N N 31 
A1LV7 N6  C20 DOUB Y N 32 
A1LV7 C19 C20 SING Y N 33 
A1LV7 C19 C22 SING N N 34 
A1LV7 C20 C21 SING N N 35 
A1LV7 C22 N7  SING N N 36 
A1LV7 C23 C24 SING N N 37 
A1LV7 C23 N7  SING N N 38 
A1LV7 C24 C25 SING N N 39 
A1LV7 C24 O3  SING N N 40 
A1LV7 N7  C26 SING N N 41 
A1LV7 C25 C26 SING N N 42 
A1LV7 C25 O2  SING N N 43 
A1LV7 C27 O3  SING N N 44 
A1LV7 N3  H1  SING N N 45 
A1LV7 C6  H2  SING N N 46 
A1LV7 C10 H3  SING N N 47 
A1LV7 C13 H4  SING N N 48 
A1LV7 C13 H5  SING N N 49 
A1LV7 C15 H6  SING N N 50 
A1LV7 C17 H7  SING N N 51 
A1LV7 C17 H8  SING N N 52 
A1LV7 C21 H9  SING N N 53 
A1LV7 C21 H10 SING N N 54 
A1LV7 C21 H11 SING N N 55 
A1LV7 C22 H12 SING N N 56 
A1LV7 C22 H13 SING N N 57 
A1LV7 C24 H14 SING N N 58 
A1LV7 C26 H15 SING N N 59 
A1LV7 C26 H16 SING N N 60 
A1LV7 C28 H17 SING N N 61 
A1LV7 C28 H18 SING N N 62 
A1LV7 C11 H19 SING N N 63 
A1LV7 C16 H20 SING N N 64 
A1LV7 C16 H21 SING N N 65 
A1LV7 C18 H22 SING N N 66 
A1LV7 C2  H23 SING N N 67 
A1LV7 C23 H24 SING N N 68 
A1LV7 C23 H25 SING N N 69 
A1LV7 C25 H26 SING N N 70 
A1LV7 C27 H27 SING N N 71 
A1LV7 C27 H28 SING N N 72 
A1LV7 C27 H29 SING N N 73 
A1LV7 C3  H30 SING N N 74 
A1LV7 C9  H31 SING N N 75 
A1LV7 O2  H33 SING N N 76 
# 
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 
A1LV7 InChI            InChI                1.06  "InChI=1S/C28H32FN7O3/c1-17-19(12-34-15-24(37)25(16-34)39-2)13-36(33-17)26-7-9-30-28(32-26)31-20-5-6-23-21(11-20)22(14-35(23)10-8-29)27(38)18-3-4-18/h5-7,9,11,13-14,18,24-25,37H,3-4,8,10,12,15-16H2,1-2H3,(H,30,31,32)/t24-,25+/m0/s1" 
A1LV7 InChIKey         InChI                1.06  BOEORZOOBBGDDF-LOSJGSFVSA-N                                                                                                                                                                                                              
A1LV7 SMILES_CANONICAL CACTVS               3.385 "CO[C@@H]1CN(C[C@@H]1O)Cc2cn(nc2C)c3ccnc(Nc4ccc5n(CCF)cc(C(=O)C6CC6)c5c4)n3"                                                                                                                                                             
A1LV7 SMILES           CACTVS               3.385 "CO[CH]1CN(C[CH]1O)Cc2cn(nc2C)c3ccnc(Nc4ccc5n(CCF)cc(C(=O)C6CC6)c5c4)n3"                                                                                                                                                                 
A1LV7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(cn4CCF)C(=O)C5CC5)CN6C[C@@H]([C@@H](C6)OC)O"                                                                                                                                                         
A1LV7 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(cn4CCF)C(=O)C5CC5)CN6CC(C(C6)OC)O"                                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1LV7 
_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-[1-(2-fluoranylethyl)-5-[[4-[4-[[(3~{R},4~{S})-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]methyl]-3-methyl-pyrazol-1-yl]pyrimidin-2-yl]amino]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 
A1LV7 "Create component" 2024-01-12 PDBJ 
A1LV7 "Initial release"  2025-01-15 RCSB 
# 
