data_A1AIW
# 
_chem_comp.id                                    A1AIW 
_chem_comp.name                                  "methyl N-{6-(4-carbamimidamidobutoxy)-1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H35 F N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-25 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        526.603 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AIW 
_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        9B54 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AIW C10  C1  C 0 1 N N N N N N 123.800 168.285 160.342 6.277   -4.309 0.059  C10  A1AIW 1  
A1AIW C13  C2  C 0 1 Y N N N N N 127.902 167.739 158.131 1.819   -0.428 -0.356 C13  A1AIW 2  
A1AIW C17  C3  C 0 1 Y N N N N N 132.188 167.558 157.734 1.078   3.752  -0.994 C17  A1AIW 3  
A1AIW C20  C4  C 0 1 Y N N N N N 134.104 169.532 158.012 1.128   5.804  0.859  C20  A1AIW 4  
A1AIW C22  C5  C 0 1 Y N N N N N 134.478 168.262 157.622 -0.083  5.310  0.405  C22  A1AIW 5  
A1AIW C24  C6  C 0 1 Y N N N N N 129.128 167.263 156.330 -0.086  0.677  -0.922 C24  A1AIW 6  
A1AIW C26  C7  C 0 1 Y N N N N N 128.540 167.493 153.975 -2.352  0.007  -0.524 C26  A1AIW 7  
A1AIW C28  C8  C 0 1 N N N N N N 130.050 167.991 152.187 -4.567  -0.739 -0.086 C28  A1AIW 8  
A1AIW C02  C9  C 0 1 N N N N N N 126.817 168.164 159.119 2.780   -1.416 0.168  C02  A1AIW 9  
A1AIW C04  C10 C 0 1 N N S N N N 125.902 167.402 161.510 5.058   -2.185 0.557  C04  A1AIW 10 
A1AIW C05  C11 C 0 1 N N N N N N 125.408 165.978 161.788 6.369   -1.503 0.855  C05  A1AIW 11 
A1AIW C07  C12 C 0 1 N N N N N N 127.294 164.753 162.550 8.630   -1.490 1.608  C07  A1AIW 12 
A1AIW C09  C13 C 0 1 N N N N N N 124.757 168.427 161.530 5.280   -3.283 -0.485 C09  A1AIW 13 
A1AIW C11  C14 C 0 1 N N N N N N 123.969 168.250 162.827 5.836   -2.663 -1.768 C11  A1AIW 14 
A1AIW C12  C15 C 0 1 N N N N N N 125.392 169.812 161.669 3.950   -3.976 -0.787 C12  A1AIW 15 
A1AIW C16  C16 C 0 1 N N N N N N 131.150 166.457 157.565 1.051   2.634  -2.004 C16  A1AIW 16 
A1AIW C18  C17 C 0 1 Y N N N N N 131.823 168.829 158.127 2.288   4.251  -0.549 C18  A1AIW 17 
A1AIW C19  C18 C 0 1 Y N N N N N 132.780 169.817 158.267 2.314   5.277  0.378  C19  A1AIW 18 
A1AIW C23  C19 C 0 1 Y N N N N N 133.520 167.277 157.485 -0.107  4.281  -0.517 C23  A1AIW 19 
A1AIW C25  C20 C 0 1 Y N N N N N 129.453 167.131 154.958 -1.450  0.922  -1.032 C25  A1AIW 20 
A1AIW C29  C21 C 0 1 N N N N N N 130.217 167.907 150.667 -6.017  -0.300 -0.301 C29  A1AIW 21 
A1AIW C30  C22 C 0 1 N N N N N N 129.037 167.383 149.846 -6.960  -1.354 0.283  C30  A1AIW 22 
A1AIW C31  C23 C 0 1 N N N N N N 129.220 165.884 149.659 -8.410  -0.915 0.068  C31  A1AIW 23 
A1AIW C33  C24 C 0 1 N N N N N N 128.065 163.787 148.810 -10.674 -1.745 0.552  C33  A1AIW 24 
A1AIW C36  C25 C 0 1 Y N N N N N 127.283 167.985 154.349 -1.907  -1.158 0.098  C36  A1AIW 25 
A1AIW C37  C26 C 0 1 Y N N N N N 126.954 168.117 155.695 -0.570  -1.414 0.215  C37  A1AIW 26 
A1AIW C38  C27 C 0 1 Y N N N N N 127.886 167.749 156.689 0.354   -0.504 -0.291 C38  A1AIW 27 
A1AIW F21  F1  F 0 1 N N N N N N 135.044 170.503 158.151 1.152   6.807  1.764  F21  A1AIW 28 
A1AIW N03  N1  N 0 1 N N N N N N 126.753 167.325 160.318 4.104   -1.203 0.037  N03  A1AIW 29 
A1AIW N14  N2  N 0 1 Y N N N N N 129.064 167.283 158.533 2.105   0.700  -0.970 N14  A1AIW 30 
A1AIW N15  N3  N 0 1 Y N N N N N 129.807 166.994 157.464 1.047   1.345  -1.307 N15  A1AIW 31 
A1AIW N32  N4  N 0 1 N N N N N N 128.092 165.231 149.037 -9.313  -1.924 0.627  N32  A1AIW 32 
A1AIW N34  N5  N 0 1 N N N N N N 126.905 163.205 148.181 -11.522 -2.692 1.076  N34  A1AIW 33 
A1AIW N35  N6  N 0 1 N N N N N N 128.984 163.002 149.129 -11.161 -0.678 -0.016 N35  A1AIW 34 
A1AIW O01  O1  O 0 1 N N N N N N 126.141 169.102 158.892 2.377   -2.422 0.718  O01  A1AIW 35 
A1AIW O06  O2  O 0 1 N N N N N N 125.997 165.221 162.813 7.398   -2.212 1.345  O06  A1AIW 36 
A1AIW O08  O3  O 0 1 N N N N N N 124.532 165.501 161.156 6.493   -0.319 0.653  O08  A1AIW 37 
A1AIW O27  O4  O 0 1 N N N N N N 128.871 167.357 152.613 -3.686  0.245  -0.632 O27  A1AIW 38 
A1AIW H101 H1  H 0 0 N N N N N N 123.008 169.044 160.416 5.881   -4.751 0.974  H101 A1AIW 39 
A1AIW H103 H2  H 0 0 N N N N N N 124.357 168.427 159.404 6.435   -5.091 -0.683 H103 A1AIW 40 
A1AIW H102 H3  H 0 0 N N N N N N 123.349 167.282 160.353 7.225   -3.816 0.275  H102 A1AIW 41 
A1AIW H221 H4  H 0 0 N N N N N N 135.516 168.039 157.425 -1.009  5.726  0.774  H221 A1AIW 42 
A1AIW H282 H5  H 0 0 N N N N N N 130.911 167.504 152.668 -4.374  -0.848 0.981  H282 A1AIW 43 
A1AIW H281 H6  H 0 0 N N N N N N 130.014 169.049 152.484 -4.398  -1.693 -0.585 H281 A1AIW 44 
A1AIW H041 H7  H 0 0 N N N N N N 126.559 167.665 162.352 4.662   -2.627 1.472  H041 A1AIW 45 
A1AIW H072 H8  H 0 0 N N N N N N 127.658 164.176 163.413 9.378   -2.178 2.000  H072 A1AIW 46 
A1AIW H071 H9  H 0 0 N N N N N N 127.277 164.109 161.659 8.995   -1.044 0.683  H071 A1AIW 47 
A1AIW H073 H10 H 0 0 N N N N N N 127.963 165.608 162.372 8.441   -0.704 2.340  H073 A1AIW 48 
A1AIW H112 H11 H 0 0 N N N N N N 124.649 168.350 163.686 5.994   -3.445 -2.511 H112 A1AIW 49 
A1AIW H111 H12 H 0 0 N N N N N N 123.185 169.020 162.888 5.126   -1.933 -2.156 H111 A1AIW 50 
A1AIW H113 H13 H 0 0 N N N N N N 123.505 167.253 162.841 6.784   -2.170 -1.553 H113 A1AIW 51 
A1AIW H123 H14 H 0 0 N N N N N N 126.060 169.824 162.543 3.554   -4.417 0.127  H123 A1AIW 52 
A1AIW H121 H15 H 0 0 N N N N N N 125.970 170.043 160.762 3.240   -3.245 -1.175 H121 A1AIW 53 
A1AIW H122 H16 H 0 0 N N N N N N 124.602 170.566 161.802 4.108   -4.758 -1.530 H122 A1AIW 54 
A1AIW H162 H17 H 0 0 N N N N N N 131.200 165.784 158.434 0.153   2.718  -2.616 H162 A1AIW 55 
A1AIW H161 H18 H 0 0 N N N N N N 131.377 165.891 156.649 1.932   2.699  -2.642 H161 A1AIW 56 
A1AIW H181 H19 H 0 0 N N N N N N 130.785 169.053 158.326 3.213   3.839  -0.924 H181 A1AIW 57 
A1AIW H191 H20 H 0 0 N N N N N N 132.490 170.811 158.576 3.259   5.667  0.725  H191 A1AIW 58 
A1AIW H231 H21 H 0 0 N N N N N N 133.812 166.282 157.182 -1.051  3.896  -0.872 H231 A1AIW 59 
A1AIW H251 H22 H 0 0 N N N N N N 130.420 166.745 154.673 -1.803  1.823  -1.513 H251 A1AIW 60 
A1AIW H292 H23 H 0 0 N N N N N N 131.074 167.247 150.467 -6.185  0.654  0.198  H292 A1AIW 61 
A1AIW H291 H24 H 0 0 N N N N N N 130.443 168.921 150.306 -6.209  -0.191 -1.368 H291 A1AIW 62 
A1AIW H301 H25 H 0 0 N N N N N N 129.015 167.881 148.865 -6.792  -2.308 -0.216 H301 A1AIW 63 
A1AIW H302 H26 H 0 0 N N N N N N 128.095 167.580 150.379 -6.767  -1.463 1.350  H302 A1AIW 64 
A1AIW H311 H27 H 0 0 N N N N N N 129.382 165.429 150.647 -8.578  0.039  0.567  H311 A1AIW 65 
A1AIW H312 H28 H 0 0 N N N N N N 130.107 165.719 149.029 -8.603  -0.806 -0.999 H312 A1AIW 66 
A1AIW H361 H29 H 0 0 N N N N N N 126.566 168.263 153.590 -2.624  -1.863 0.491  H361 A1AIW 67 
A1AIW H371 H30 H 0 0 N N N N N N 125.985 168.501 155.979 -0.231  -2.318 0.698  H371 A1AIW 68 
A1AIW H031 H31 H 0 0 N N N N N N 127.404 166.566 160.325 4.425   -0.400 -0.402 H031 A1AIW 69 
A1AIW H321 H32 H 0 0 N N N N N N 127.307 165.782 148.754 -8.951  -2.718 1.050  H321 A1AIW 70 
A1AIW H342 H33 H 0 0 N N N N N N 126.865 162.219 148.020 -11.160 -3.487 1.499  H342 A1AIW 71 
A1AIW H351 H35 H 0 0 N N N N N N 129.749 163.478 149.562 -10.563 -0.010 -0.386 H351 A1AIW 72 
A1AIW H341 H36 H 0 0 N N N N N N 126.140 163.788 147.905 -12.482 -2.566 1.023  H341 A1AIW 73 
# 
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 
A1AIW N34 C33  SING N N 1  
A1AIW C33 N32  SING N N 2  
A1AIW C33 N35  DOUB N N 3  
A1AIW N32 C31  SING N N 4  
A1AIW C31 C30  SING N N 5  
A1AIW C30 C29  SING N N 6  
A1AIW C29 C28  SING N N 7  
A1AIW C28 O27  SING N N 8  
A1AIW O27 C26  SING N N 9  
A1AIW C26 C36  DOUB Y N 10 
A1AIW C26 C25  SING Y N 11 
A1AIW C36 C37  SING Y N 12 
A1AIW C25 C24  DOUB Y N 13 
A1AIW C37 C38  DOUB Y N 14 
A1AIW C24 C38  SING Y N 15 
A1AIW C24 N15  SING Y N 16 
A1AIW C38 C13  SING Y N 17 
A1AIW N15 C16  SING N N 18 
A1AIW N15 N14  SING Y N 19 
A1AIW C23 C22  DOUB Y N 20 
A1AIW C23 C17  SING Y N 21 
A1AIW C16 C17  SING N N 22 
A1AIW C22 C20  SING Y N 23 
A1AIW C17 C18  DOUB Y N 24 
A1AIW C20 F21  SING N N 25 
A1AIW C20 C19  DOUB Y N 26 
A1AIW C18 C19  SING Y N 27 
A1AIW C13 N14  DOUB Y N 28 
A1AIW C13 C02  SING N N 29 
A1AIW O01 C02  DOUB N N 30 
A1AIW C02 N03  SING N N 31 
A1AIW N03 C04  SING N N 32 
A1AIW C10 C09  SING N N 33 
A1AIW O08 C05  DOUB N N 34 
A1AIW C04 C09  SING N N 35 
A1AIW C04 C05  SING N N 36 
A1AIW C09 C12  SING N N 37 
A1AIW C09 C11  SING N N 38 
A1AIW C05 O06  SING N N 39 
A1AIW C07 O06  SING N N 40 
A1AIW C10 H101 SING N N 41 
A1AIW C10 H103 SING N N 42 
A1AIW C10 H102 SING N N 43 
A1AIW C22 H221 SING N N 44 
A1AIW C28 H282 SING N N 45 
A1AIW C28 H281 SING N N 46 
A1AIW C04 H041 SING N N 47 
A1AIW C07 H072 SING N N 48 
A1AIW C07 H071 SING N N 49 
A1AIW C07 H073 SING N N 50 
A1AIW C11 H112 SING N N 51 
A1AIW C11 H111 SING N N 52 
A1AIW C11 H113 SING N N 53 
A1AIW C12 H123 SING N N 54 
A1AIW C12 H121 SING N N 55 
A1AIW C12 H122 SING N N 56 
A1AIW C16 H162 SING N N 57 
A1AIW C16 H161 SING N N 58 
A1AIW C18 H181 SING N N 59 
A1AIW C19 H191 SING N N 60 
A1AIW C23 H231 SING N N 61 
A1AIW C25 H251 SING N N 62 
A1AIW C29 H292 SING N N 63 
A1AIW C29 H291 SING N N 64 
A1AIW C30 H301 SING N N 65 
A1AIW C30 H302 SING N N 66 
A1AIW C31 H311 SING N N 67 
A1AIW C31 H312 SING N N 68 
A1AIW C36 H361 SING N N 69 
A1AIW C37 H371 SING N N 70 
A1AIW N03 H031 SING N N 71 
A1AIW N32 H321 SING N N 72 
A1AIW N34 H342 SING N N 73 
A1AIW N35 H351 SING N N 74 
A1AIW N34 H341 SING N N 75 
# 
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 
A1AIW SMILES           ACDLabs              12.01 "O=C(OC)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2cc(ccc21)OCCCCNC(=N)N)C(C)(C)C"                                                                                                                                           
A1AIW InChI            InChI                1.06  "InChI=1S/C27H35FN6O4/c1-27(2,3)23(25(36)37-4)32-24(35)22-20-12-11-19(38-14-6-5-13-31-26(29)30)15-21(20)34(33-22)16-17-7-9-18(28)10-8-17/h7-12,15,23H,5-6,13-14,16H2,1-4H3,(H,32,35)(H4,29,30,31)/t23-/m1/s1" 
A1AIW InChIKey         InChI                1.06  WMOAPWVQPPIAFY-HSZRJFAPSA-N                                                                                                                                                                                   
A1AIW SMILES_CANONICAL CACTVS               3.385 "COC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c3cc(OCCCCNC(N)=N)ccc13)C(C)(C)C"                                                                                                                                      
A1AIW SMILES           CACTVS               3.385 "COC(=O)[CH](NC(=O)c1nn(Cc2ccc(F)cc2)c3cc(OCCCCNC(N)=N)ccc13)C(C)(C)C"                                                                                                                                        
A1AIW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/N)\NCCCCOc1ccc2c(c1)n(nc2C(=O)N[C@H](C(=O)OC)C(C)(C)C)Cc3ccc(cc3)F"                                                                                                                                 
A1AIW SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(C(=O)OC)NC(=O)c1c2ccc(cc2n(n1)Cc3ccc(cc3)F)OCCCCNC(=N)N"                                                                                                                                           
# 
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 
A1AIW "SYSTEMATIC NAME" ACDLabs              12.01 "methyl N-{6-(4-carbamimidamidobutoxy)-1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate"                
A1AIW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl (2~{S})-2-[[6-(4-carbamimidamidobutoxy)-1-[(4-fluorophenyl)methyl]indazol-3-yl]carbonylamino]-3,3-dimethyl-butanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AIW "Create component" 2024-03-25 RCSB 
A1AIW "Initial release"  2025-03-05 RCSB 
# 
