data_A1AWA
# 
_chem_comp.id                                    A1AWA 
_chem_comp.name                                  "N-[(2S)-1-{[(2S)-1-hydroxy-3-(pyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H30 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-28 
_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                        438.519 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AWA 
_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        9CF9 
_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 
A1AWA C10  C1  C 0 1 N N N N N N -5.240  10.145 14.015 -1.405 0.320  -0.557 C10  A1AWA 1  
A1AWA N12  N1  N 0 1 N N N N N N -4.109  9.360  14.533 -0.384 0.536  0.296  N12  A1AWA 2  
A1AWA C13  C2  C 0 1 N N S N N N -2.700  9.744  14.242 0.952  0.842  -0.222 C13  A1AWA 3  
A1AWA C15  C3  C 0 1 N N N N N N -2.993  8.906  11.910 0.092  2.725  -1.622 C15  A1AWA 4  
A1AWA C17  C4  C 0 1 N N N N N N -2.673  9.441  10.515 0.523  2.042  -2.921 C17  A1AWA 5  
A1AWA C21  C5  C 0 1 N N S N N N -1.564  10.570 17.227 4.307  0.246  1.523  C21  A1AWA 6  
A1AWA C22  C6  C 0 1 N N N N N N -0.561  9.498  16.830 5.634  -0.033 0.815  C22  A1AWA 7  
A1AWA C24  C7  C 0 1 Y N N N N N -0.042  7.710  18.598 5.082  -1.068 -1.406 C24  A1AWA 8  
A1AWA C26  C8  C 0 1 Y N N N N N -1.621  5.904  18.859 5.218  -3.439 -1.653 C26  A1AWA 9  
A1AWA C28  C9  C 0 1 Y N N N N N -2.065  7.542  17.325 5.737  -2.502 0.387  C28  A1AWA 10 
A1AWA C01  C10 C 0 1 N N N N N N -9.719  6.653  13.135 -8.175 -1.176 -1.499 C01  A1AWA 11 
A1AWA C03  C11 C 0 1 Y N N N N N -9.917  8.137  14.897 -6.285 -0.779 -0.115 C03  A1AWA 12 
A1AWA C04  C12 C 0 1 Y N N N N N -11.071 8.728  15.409 -7.108 -0.980 0.975  C04  A1AWA 13 
A1AWA C05  C13 C 0 1 Y N N N N N -11.070 10.076 15.789 -6.601 -0.886 2.264  C05  A1AWA 14 
A1AWA C06  C14 C 0 1 Y N N N N N -9.924  10.848 15.645 -5.273 -0.591 2.479  C06  A1AWA 15 
A1AWA C07  C15 C 0 1 Y N N N N N -8.748  10.258 15.115 -4.421 -0.384 1.397  C07  A1AWA 16 
A1AWA C09  C16 C 0 1 Y N N N N N -6.711  9.878  14.353 -2.744 0.014  -0.036 C09  A1AWA 17 
A1AWA C14  C17 C 0 1 N N N N N N -2.471  10.020 12.812 1.060  2.343  -0.500 C14  A1AWA 18 
A1AWA C16  C18 C 0 1 N N N N N N -2.440  7.517  12.219 0.108  4.243  -1.814 C16  A1AWA 19 
A1AWA C18  C19 C 0 1 N N N N N N -2.747  11.065 15.016 1.990  0.444  0.795  C18  A1AWA 20 
A1AWA C23  C20 C 0 1 Y N N N N N -0.890  8.223  17.631 5.481  -1.230 -0.088 C23  A1AWA 21 
A1AWA C25  C21 C 0 1 Y N N N N N -0.423  6.529  19.213 4.950  -2.198 -2.199 C25  A1AWA 22 
A1AWA C29  C22 C 0 1 N N N N N N -0.611  11.823 17.446 4.495  1.381  2.531  C29  A1AWA 23 
A1AWA C31  C23 C 0 1 Y N N N N N -7.417  8.697  14.279 -3.846 -0.234 -0.793 C31  A1AWA 24 
A1AWA C32  C24 C 0 1 Y N N N N N -8.742  8.937  14.747 -4.925 -0.482 0.086  C32  A1AWA 25 
A1AWA N08  N2  N 0 1 Y N N N N N -7.522  10.795 14.882 -3.083 -0.083 1.301  N08  A1AWA 26 
A1AWA N20  N3  N 0 1 N N N N N N -2.331  11.388 16.330 3.298  0.633  0.533  N20  A1AWA 27 
A1AWA N27  N4  N 0 1 Y N N N N N -2.401  6.419  17.932 5.595  -3.555 -0.394 N27  A1AWA 28 
A1AWA O02  O1  O 0 1 N N N N N N -9.940  6.783  14.516 -6.785 -0.872 -1.374 O02  A1AWA 29 
A1AWA O11  O2  O 0 1 N N N N N N -4.955  11.020 13.330 -1.219 0.385  -1.757 O11  A1AWA 30 
A1AWA O19  O3  O 0 1 N N N N N N -3.337  11.972 14.567 1.647  -0.048 1.850  O19  A1AWA 31 
A1AWA O30  O4  O 0 1 N N N N N N -1.368  12.833 17.949 5.036  2.524  1.866  O30  A1AWA 32 
A1AWA H121 H1  H 0 0 N N N N N N -4.290  8.551  15.092 -0.533 0.488  1.253  H121 A1AWA 33 
A1AWA H131 H2  H 0 0 N N N N N N -1.970  9.040  14.667 1.118  0.289  -1.147 H131 A1AWA 34 
A1AWA H151 H3  H 0 0 N N N N N N -4.087  8.867  12.016 -0.915 2.403  -1.358 H151 A1AWA 35 
A1AWA H172 H4  H 0 0 N N N N N N -3.006  8.716  9.758  0.511  0.960  -2.784 H172 A1AWA 36 
A1AWA H173 H5  H 0 0 N N N N N N -3.194  10.397 10.361 -0.167 2.314  -3.720 H173 A1AWA 37 
A1AWA H171 H6  H 0 0 N N N N N N -1.588  9.595  10.422 1.530  2.364  -3.184 H171 A1AWA 38 
A1AWA H211 H7  H 0 0 N N N N N N -2.100  10.313 18.153 3.977  -0.653 2.044  H211 A1AWA 39 
A1AWA H222 H8  H 0 0 N N N N N N 0.459   9.835  17.066 5.919  0.836  0.221  H222 A1AWA 40 
A1AWA H221 H9  H 0 0 N N N N N N -0.640  9.293  15.752 6.406  -0.234 1.557  H221 A1AWA 41 
A1AWA H241 H10 H 0 0 N N N N N N 0.878   8.210  18.862 4.875  -0.086 -1.804 H241 A1AWA 42 
A1AWA H261 H11 H 0 0 N N N N N N -1.911  4.988  19.352 5.117  -4.324 -2.263 H261 A1AWA 43 
A1AWA H281 H12 H 0 0 N N N N N N -2.722  7.945  16.568 6.048  -2.636 1.413  H281 A1AWA 44 
A1AWA H011 H13 H 0 0 N N N N N N -9.741  5.589  12.858 -8.444 -1.221 -2.554 H011 A1AWA 45 
A1AWA H013 H14 H 0 0 N N N N N N -10.506 7.191  12.586 -8.380 -2.139 -1.030 H013 A1AWA 46 
A1AWA H012 H15 H 0 0 N N N N N N -8.737  7.078  12.879 -8.763 -0.400 -1.008 H012 A1AWA 47 
A1AWA H041 H16 H 0 0 N N N N N N -11.972 8.142  15.513 -8.151 -1.212 0.825  H041 A1AWA 48 
A1AWA H051 H17 H 0 0 N N N N N N -11.967 10.519 16.197 -7.256 -1.045 3.108  H051 A1AWA 49 
A1AWA H061 H18 H 0 0 N N N N N N -9.928  11.889 15.934 -4.892 -0.520 3.487  H061 A1AWA 50 
A1AWA H141 H19 H 0 0 N N N N N N -1.390  10.133 12.643 0.806  2.898  0.403  H141 A1AWA 51 
A1AWA H142 H20 H 0 0 N N N N N N -2.983  10.957 12.547 2.079  2.585  -0.801 H142 A1AWA 52 
A1AWA H162 H21 H 0 0 N N N N N N -2.872  6.786  11.520 1.116  4.565  -2.078 H162 A1AWA 53 
A1AWA H161 H22 H 0 0 N N N N N N -1.345  7.526  12.110 -0.581 4.515  -2.614 H161 A1AWA 54 
A1AWA H163 H23 H 0 0 N N N N N N -2.703  7.239  13.250 -0.198 4.730  -0.888 H163 A1AWA 55 
A1AWA H251 H24 H 0 0 N N N N N N 0.209   6.089  19.970 4.641  -2.110 -3.230 H251 A1AWA 56 
A1AWA H1   H25 H 0 1 N N N N N N 0.190   11.566 18.155 3.531  1.639  2.971  H1   A1AWA 57 
A1AWA H291 H26 H 0 0 N N N N N N -0.167  12.129 16.487 5.178  1.059  3.317  H291 A1AWA 58 
A1AWA H311 H27 H 0 0 N N N N N N -7.032  7.751  13.927 -3.890 -0.237 -1.872 H311 A1AWA 59 
A1AWA H081 H28 H 0 0 N N N N N N -7.265  11.741 15.079 -2.478 0.049  2.048  H081 A1AWA 60 
A1AWA H201 H29 H 0 0 N N N N N N -2.602  12.288 16.672 3.572  1.026  -0.310 H201 A1AWA 61 
A1AWA H301 H30 H 0 0 N N N N N N -0.823  13.598 18.090 5.182  3.284  2.446  H301 A1AWA 62 
# 
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 
A1AWA O02 C01  SING N N 1  
A1AWA C03 O02  SING N N 2  
A1AWA C04 C03  DOUB Y N 3  
A1AWA C05 C04  SING Y N 4  
A1AWA C06 C05  DOUB Y N 5  
A1AWA C07 C06  SING Y N 6  
A1AWA N08 C07  SING Y N 7  
A1AWA C09 N08  SING Y N 8  
A1AWA O11 C10  DOUB N N 9  
A1AWA N12 C10  SING N N 10 
A1AWA C13 N12  SING N N 11 
A1AWA C15 C14  SING N N 12 
A1AWA C16 C15  SING N N 13 
A1AWA C17 C15  SING N N 14 
A1AWA C14 C13  SING N N 15 
A1AWA C18 C13  SING N N 16 
A1AWA O19 C18  DOUB N N 17 
A1AWA N20 C18  SING N N 18 
A1AWA C21 N20  SING N N 19 
A1AWA C23 C22  SING N N 20 
A1AWA C24 C23  DOUB Y N 21 
A1AWA C25 C24  SING Y N 22 
A1AWA C26 C25  DOUB Y N 23 
A1AWA N27 C26  SING Y N 24 
A1AWA C28 N27  DOUB Y N 25 
A1AWA C22 C21  SING N N 26 
A1AWA C29 C21  SING N N 27 
A1AWA O30 C29  SING N N 28 
A1AWA C10 C09  SING N N 29 
A1AWA C31 C09  DOUB Y N 30 
A1AWA C32 C31  SING Y N 31 
A1AWA C03 C32  SING Y N 32 
A1AWA C07 C32  DOUB Y N 33 
A1AWA C23 C28  SING Y N 34 
A1AWA N12 H121 SING N N 35 
A1AWA C13 H131 SING N N 36 
A1AWA C15 H151 SING N N 37 
A1AWA C17 H172 SING N N 38 
A1AWA C17 H173 SING N N 39 
A1AWA C17 H171 SING N N 40 
A1AWA C21 H211 SING N N 41 
A1AWA C22 H222 SING N N 42 
A1AWA C22 H221 SING N N 43 
A1AWA C24 H241 SING N N 44 
A1AWA C26 H261 SING N N 45 
A1AWA C28 H281 SING N N 46 
A1AWA C01 H011 SING N N 47 
A1AWA C01 H013 SING N N 48 
A1AWA C01 H012 SING N N 49 
A1AWA C04 H041 SING N N 50 
A1AWA C05 H051 SING N N 51 
A1AWA C06 H061 SING N N 52 
A1AWA C14 H141 SING N N 53 
A1AWA C14 H142 SING N N 54 
A1AWA C16 H162 SING N N 55 
A1AWA C16 H161 SING N N 56 
A1AWA C16 H163 SING N N 57 
A1AWA C25 H251 SING N N 58 
A1AWA C29 H1   SING N N 59 
A1AWA C29 H291 SING N N 60 
A1AWA C31 H311 SING N N 61 
A1AWA N08 H081 SING N N 62 
A1AWA N20 H201 SING N N 63 
A1AWA O30 H301 SING N N 64 
# 
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 
A1AWA SMILES           ACDLabs              12.01 "OCC(Cc1cccnc1)NC(=O)C(CC(C)C)NC(=O)c1cc2c(cccc2OC)[NH]1"                                                                                                                                            
A1AWA InChI            InChI                1.06  "InChI=1S/C24H30N4O4/c1-15(2)10-20(23(30)26-17(14-29)11-16-6-5-9-25-13-16)28-24(31)21-12-18-19(27-21)7-4-8-22(18)32-3/h4-9,12-13,15,17,20,27,29H,10-11,14H2,1-3H3,(H,26,30)(H,28,31)/t17-,20-/m0/s1" 
A1AWA InChIKey         InChI                1.06  NWPCWGMKYVMQIN-PXNSSMCTSA-N                                                                                                                                                                          
A1AWA SMILES_CANONICAL CACTVS               3.385 "COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)Cc3cccnc3"                                                                                                                                   
A1AWA SMILES           CACTVS               3.385 "COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](CO)Cc3cccnc3"                                                                                                                                      
A1AWA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](Cc1cccnc1)CO)NC(=O)c2cc3c([nH]2)cccc3OC"                                                                                                                                  
A1AWA SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(Cc1cccnc1)CO)NC(=O)c2cc3c([nH]2)cccc3OC"                                                                                                                                            
# 
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 
A1AWA "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2S)-1-{[(2S)-1-hydroxy-3-(pyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide"                       
A1AWA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-methoxy-~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-pyridin-3-yl-propan-2-yl]amino]pentan-2-yl]-1~{H}-indole-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AWA "Create component" 2024-06-28 RCSB 
A1AWA "Modify PCM"       2024-09-27 PDBE 
A1AWA "Initial release"  2025-01-15 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AWA 
_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               C29 
_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      ? 
# 
