data_A1ALV
# 
_chem_comp.id                                    A1ALV 
_chem_comp.name                                  "N~2~-[(4M)-2-fluoro-4-(1-methyl-1H-indazol-5-yl)benzene-1-carbonyl]-N-{(1E,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H33 F N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-10 
_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                        520.598 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ALV 
_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        9BBZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1ALV C13  C1  C 0 1 N N S N N N 20.440 1.785  57.866 -6.330 -1.681 0.346  C13  A1ALV 1  
A1ALV C17  C2  C 0 1 N N N N N N 21.027 2.452  56.838 -5.786 -3.054 -0.113 C17  A1ALV 2  
A1ALV C22  C3  C 0 1 Y N N N N N 16.983 5.856  58.421 1.442  0.574  0.561  C22  A1ALV 3  
A1ALV C24  C4  C 0 1 Y N N N N N 15.843 7.944  58.773 3.203  -0.021 -0.960 C24  A1ALV 4  
A1ALV C26  C5  C 0 1 Y N N N N N 17.118 10.070 59.397 5.558  -0.225 -0.172 C26  A1ALV 5  
A1ALV C28  C6  C 0 1 Y N N N N N 18.066 11.983 60.546 7.822  -0.421 0.615  C28  A1ALV 6  
A1ALV C02  C7  C 0 1 N N N N N N 16.950 4.339  58.067 0.014  0.850  0.814  C02  A1ALV 7  
A1ALV C04  C8  C 0 1 N N S N N N 15.959 2.516  56.657 -2.274 1.148  0.032  C04  A1ALV 8  
A1ALV C05  C9  C 0 1 N N N N N N 14.845 2.378  55.600 -2.442 2.650  -0.201 C05  A1ALV 9  
A1ALV C06  C10 C 0 1 N N N N N N 13.482 2.624  56.231 -3.861 3.071  0.188  C06  A1ALV 10 
A1ALV C07  C11 C 0 1 N N N N N N 13.146 1.467  57.154 -4.050 2.895  1.696  C07  A1ALV 11 
A1ALV C08  C12 C 0 1 N N N N N N 12.388 2.790  55.138 -4.078 4.539  -0.185 C08  A1ALV 12 
A1ALV C09  C13 C 0 1 N N N N N N 17.316 2.047  56.143 -3.159 0.389  -0.924 C09  A1ALV 13 
A1ALV C11  C14 C 0 1 N N S N N N 19.179 0.267  56.267 -5.342 -0.459 -1.596 C11  A1ALV 14 
A1ALV C12  C15 C 0 1 N N N N N N 20.159 0.318  57.439 -6.642 -0.797 -0.863 C12  A1ALV 15 
A1ALV C14  C16 C 0 1 N N N N N N 21.485 1.793  59.106 -7.600 -2.018 1.097  C14  A1ALV 16 
A1ALV C16  C17 C 0 1 N N N N N N 21.971 3.506  57.527 -6.410 -4.006 0.932  C16  A1ALV 17 
A1ALV C19  C18 C 0 1 N N N N N N 19.088 -1.180 55.811 -5.660 0.303  -2.857 C19  A1ALV 18 
A1ALV C23  C19 C 0 1 Y N N N N N 15.793 6.578  58.461 1.872  0.237  -0.725 C23  A1ALV 19 
A1ALV C25  C20 C 0 1 Y N N N N N 17.079 8.553  59.058 4.125  0.054  0.085  C25  A1ALV 20 
A1ALV C27  C21 C 0 1 Y N N N N N 18.056 10.575 60.268 6.473  -0.156 0.868  C27  A1ALV 21 
A1ALV C29  C22 C 0 1 Y N N N N N 17.153 12.814 59.950 8.237  -0.753 -0.689 C29  A1ALV 22 
A1ALV C32  C23 C 0 1 Y N N N N N 18.862 12.848 61.379 9.023  -0.439 1.446  C32  A1ALV 23 
A1ALV C33  C24 C 0 1 N N N N N N 16.635 15.271 59.996 10.444 -1.320 -1.765 C33  A1ALV 24 
A1ALV C34  C25 C 0 1 Y N N N N N 16.201 12.296 59.053 7.298  -0.822 -1.717 C34  A1ALV 25 
A1ALV C35  C26 C 0 1 Y N N N N N 16.186 10.921 58.779 5.984  -0.563 -1.463 C35  A1ALV 26 
A1ALV C36  C27 C 0 1 Y N N N N N 18.247 7.838  59.016 3.701  0.396  1.368  C36  A1ALV 27 
A1ALV C37  C28 C 0 1 Y N N N N N 18.199 6.455  58.689 2.368  0.655  1.608  C37  A1ALV 28 
A1ALV F38  F1  F 0 1 N N N N N N 19.342 5.702  58.631 1.956  0.987  2.851  F38  A1ALV 29 
A1ALV N03  N1  N 0 1 N N N N N N 16.041 3.907  57.016 -0.876 0.772  -0.195 N03  A1ALV 30 
A1ALV N10  N2  N 0 1 N N N N N N 17.865 0.792  56.699 -4.492 0.362  -0.730 N10  A1ALV 31 
A1ALV N15  N3  N 0 1 N N N N N N 22.389 2.808  58.901 -7.621 -3.325 1.408  N15  A1ALV 32 
A1ALV N20  N4  N 0 1 N N N N N N 19.775 -1.589 54.830 -5.196 1.484  -3.025 N20  A1ALV 33 
A1ALV N30  N5  N 0 1 Y N N N N N 17.398 14.085 60.402 9.591  -0.955 -0.632 N30  A1ALV 34 
A1ALV N31  N6  N 0 1 Y N N N N N 18.414 14.096 61.249 10.029 -0.754 0.682  N31  A1ALV 35 
A1ALV O01  O1  O 0 1 N N N N N N 17.663 3.545  58.636 -0.358 1.148  1.932  O01  A1ALV 36 
A1ALV O18  O2  O 0 1 N N N N N N 21.471 1.055  60.045 -8.471 -1.223 1.379  O18  A1ALV 37 
A1ALV O21  O3  O 0 1 N N N N N N 17.927 2.696  55.345 -2.671 -0.197 -1.866 O21  A1ALV 38 
A1ALV H131 H1  H 0 0 N N N N N N 19.502 2.258  58.193 -5.615 -1.188 1.004  H131 A1ALV 39 
A1ALV H172 H2  H 0 0 N N N N N N 20.269 2.956  56.221 -6.135 -3.296 -1.117 H172 A1ALV 40 
A1ALV H171 H3  H 0 0 N N N N N N 21.610 1.761  56.211 -4.698 -3.079 -0.063 H171 A1ALV 41 
A1ALV H241 H4  H 0 0 N N N N N N 14.935 8.528  58.795 3.534  -0.282 -1.954 H241 A1ALV 42 
A1ALV H041 H5  H 0 0 N N N N N N 15.685 1.915  57.537 -2.554 0.905  1.057  H041 A1ALV 43 
A1ALV H051 H6  H 0 0 N N N N N N 14.871 1.363  55.177 -1.722 3.195  0.409  H051 A1ALV 44 
A1ALV H052 H7  H 0 0 N N N N N N 15.012 3.114  54.799 -2.272 2.876  -1.254 H052 A1ALV 45 
A1ALV H061 H8  H 0 0 N N N N N N 13.526 3.550  56.822 -4.582 2.450  -0.344 H061 A1ALV 46 
A1ALV H071 H9  H 0 0 N N N N N N 12.162 1.638  57.614 -3.371 3.562  2.227  H071 A1ALV 47 
A1ALV H072 H10 H 0 0 N N N N N N 13.123 0.532  56.576 -5.079 3.135  1.963  H072 A1ALV 48 
A1ALV H073 H11 H 0 0 N N N N N N 13.910 1.392  57.941 -3.835 1.862  1.971  H073 A1ALV 49 
A1ALV H081 H12 H 0 0 N N N N N N 11.414 2.966  55.617 -3.944 4.664  -1.260 H081 A1ALV 50 
A1ALV H082 H13 H 0 0 N N N N N N 12.640 3.646  54.494 -5.089 4.838  0.091  H082 A1ALV 51 
A1ALV H083 H14 H 0 0 N N N N N N 12.337 1.875  54.529 -3.357 5.159  0.346  H083 A1ALV 52 
A1ALV H111 H15 H 0 0 N N N N N N 19.572 0.881  55.443 -4.818 -1.380 -1.851 H111 A1ALV 53 
A1ALV H122 H16 H 0 0 N N N N N N 21.105 -0.157 57.138 -7.312 -1.328 -1.539 H122 A1ALV 54 
A1ALV H121 H17 H 0 0 N N N N N N 19.729 -0.229 58.291 -7.119 0.123  -0.527 H121 A1ALV 55 
A1ALV H161 H18 H 0 0 N N N N N N 21.435 4.448  57.714 -6.670 -4.957 0.468  H161 A1ALV 56 
A1ALV H162 H19 H 0 0 N N N N N N 22.856 3.705  56.904 -5.718 -4.165 1.758  H162 A1ALV 57 
A1ALV H191 H20 H 0 0 N N N N N N 18.432 -1.865 56.328 -6.279 -0.147 -3.618 H191 A1ALV 58 
A1ALV H231 H21 H 0 0 N N N N N N 14.849 6.095  58.256 1.160  0.178  -1.535 H231 A1ALV 59 
A1ALV H271 H22 H 0 0 N N N N N N 18.776 9.920  60.737 6.146  0.100  1.865  H271 A1ALV 60 
A1ALV H321 H23 H 0 0 N N N N N N 19.685 12.536 62.005 9.068  -0.229 2.504  H321 A1ALV 61 
A1ALV H333 H24 H 0 0 N N N N N N 17.039 16.159 60.503 10.812 -0.416 -2.249 H333 A1ALV 62 
A1ALV H332 H25 H 0 0 N N N N N N 16.715 15.403 58.907 11.288 -1.911 -1.408 H332 A1ALV 63 
A1ALV H331 H26 H 0 0 N N N N N N 15.579 15.140 60.273 9.867  -1.906 -2.480 H331 A1ALV 64 
A1ALV H341 H27 H 0 0 N N N N N N 15.487 12.953 58.579 7.613  -1.077 -2.718 H341 A1ALV 65 
A1ALV H351 H28 H 0 0 N N N N N N 15.458 10.516 58.092 5.264  -0.618 -2.266 H351 A1ALV 66 
A1ALV H361 H29 H 0 0 N N N N N N 19.191 8.318  59.228 4.417  0.458  2.175  H361 A1ALV 67 
A1ALV H031 H30 H 0 0 N N N N N N 15.472 4.579  56.542 -0.591 0.467  -1.070 H031 A1ALV 68 
A1ALV H101 H31 H 0 0 N N N N N N 17.337 0.287  57.382 -4.890 0.887  -0.017 H101 A1ALV 69 
A1ALV H151 H32 H 0 0 N N N N N N 23.155 3.059  59.493 -8.343 -3.763 1.885  H151 A1ALV 70 
A1ALV H201 H33 H 0 0 N N N N N N 19.617 -2.558 54.640 -5.400 1.974  -3.836 H201 A1ALV 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 
A1ALV C02 O01  DOUB N N 1  
A1ALV C04 N03  SING N N 2  
A1ALV C06 C05  SING N N 3  
A1ALV C07 C06  SING N N 4  
A1ALV C08 C06  SING N N 5  
A1ALV C05 C04  SING N N 6  
A1ALV C09 C04  SING N N 7  
A1ALV C11 N10  SING N N 8  
A1ALV C13 C12  SING N N 9  
A1ALV C14 C13  SING N N 10 
A1ALV C16 N15  SING N N 11 
A1ALV C17 C16  SING N N 12 
A1ALV N15 C14  SING N N 13 
A1ALV O18 C14  DOUB N N 14 
A1ALV C12 C11  SING N N 15 
A1ALV C19 C11  SING N N 16 
A1ALV N20 C19  DOUB N N 17 
A1ALV N10 C09  SING N N 18 
A1ALV O21 C09  DOUB N N 19 
A1ALV N03 C02  SING N N 20 
A1ALV C22 C02  SING N N 21 
A1ALV C23 C22  DOUB Y N 22 
A1ALV C24 C23  SING Y N 23 
A1ALV C25 C24  DOUB Y N 24 
A1ALV C27 C26  DOUB Y N 25 
A1ALV C28 C27  SING Y N 26 
A1ALV C29 C28  DOUB Y N 27 
A1ALV C32 N31  DOUB Y N 28 
A1ALV N31 N30  SING Y N 29 
A1ALV C33 N30  SING N N 30 
A1ALV N30 C29  SING Y N 31 
A1ALV C34 C29  SING Y N 32 
A1ALV C35 C34  DOUB Y N 33 
A1ALV C26 C25  SING N N 34 
A1ALV C36 C25  SING Y N 35 
A1ALV C37 C36  DOUB Y N 36 
A1ALV F38 C37  SING N N 37 
A1ALV C13 C17  SING N N 38 
A1ALV C22 C37  SING Y N 39 
A1ALV C26 C35  SING Y N 40 
A1ALV C28 C32  SING Y N 41 
A1ALV C13 H131 SING N N 42 
A1ALV C17 H172 SING N N 43 
A1ALV C17 H171 SING N N 44 
A1ALV C24 H241 SING N N 45 
A1ALV C04 H041 SING N N 46 
A1ALV C05 H051 SING N N 47 
A1ALV C05 H052 SING N N 48 
A1ALV C06 H061 SING N N 49 
A1ALV C07 H071 SING N N 50 
A1ALV C07 H072 SING N N 51 
A1ALV C07 H073 SING N N 52 
A1ALV C08 H081 SING N N 53 
A1ALV C08 H082 SING N N 54 
A1ALV C08 H083 SING N N 55 
A1ALV C11 H111 SING N N 56 
A1ALV C12 H122 SING N N 57 
A1ALV C12 H121 SING N N 58 
A1ALV C16 H161 SING N N 59 
A1ALV C16 H162 SING N N 60 
A1ALV C19 H191 SING N N 61 
A1ALV C23 H231 SING N N 62 
A1ALV C27 H271 SING N N 63 
A1ALV C32 H321 SING N N 64 
A1ALV C33 H333 SING N N 65 
A1ALV C33 H332 SING N N 66 
A1ALV C33 H331 SING N N 67 
A1ALV C34 H341 SING N N 68 
A1ALV C35 H351 SING N N 69 
A1ALV C36 H361 SING N N 70 
A1ALV N03 H031 SING N N 71 
A1ALV N10 H101 SING N N 72 
A1ALV N15 H151 SING N N 73 
A1ALV N20 H201 SING N N 74 
# 
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 
A1ALV SMILES           ACDLabs              12.01 "O=C1NCCC1CC(C=N)NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1F)c1cc2cnn(C)c2cc1"                                                                                                                                                  
A1ALV InChI            InChI                1.06  "InChI=1S/C28H33FN6O3/c1-16(2)10-24(28(38)33-21(14-30)12-19-8-9-31-26(19)36)34-27(37)22-6-4-18(13-23(22)29)17-5-7-25-20(11-17)15-32-35(25)3/h4-7,11,13-16,19,21,24,30H,8-10,12H2,1-3H3,(H,31,36)(H,33,38)(H,34,37)" 
A1ALV InChIKey         InChI                1.06  IFTFRFSIAAUFEI-UHFFFAOYSA-N                                                                                                                                                                                         
A1ALV SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)c1ccc(cc1F)c2ccc3n(C)ncc3c2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N"                                                                                                                                    
A1ALV SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)c1ccc(cc1F)c2ccc3n(C)ncc3c2)C(=O)N[CH](C[CH]4CCNC4=O)C=N"                                                                                                                                         
A1ALV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N)NC(=O)c2ccc(cc2F)c3ccc4c(c3)cnn4C"                                                                                                                                   
A1ALV SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2F)c3ccc4c(c3)cnn4C"                                                                                                                                                  
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1ALV "SYSTEMATIC NAME" ACDLabs              12.01 "N~2~-[(4M)-2-fluoro-4-(1-methyl-1H-indazol-5-yl)benzene-1-carbonyl]-N-{(1E,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide"                                           
A1ALV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{S})-1-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-fluoranyl-4-(1-methylindazol-5-yl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ALV "Create component" 2024-04-10 RCSB 
A1ALV "Modify PCM"       2024-09-27 PDBE 
A1ALV "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ALV 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C19 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
