data_A1AWG
# 
_chem_comp.id                                    A1AWG 
_chem_comp.name                                  "N-[(2R)-1-(naphthalen-1-yl)propan-2-yl]-2-[3-oxo-3-(2-{4-oxo-4-[(pyridin-3-yl)amino]butanoyl}hydrazin-1-yl)propyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H33 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-01 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                        551.636 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AWG 
_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        9CEH 
_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 
A1AWG C10 C1  C 0 1 Y N N N N N -8.165  32.072 -2.135  4.597   5.040  -0.815 C10 A1AWG 1  
A1AWG C13 C2  C 0 1 Y N N N N N -10.044 31.946 -4.179  3.972   2.503  0.101  C13 A1AWG 2  
A1AWG C15 C3  C 0 1 N N N N N N -11.067 31.882 -5.318  3.645   1.143  0.581  C15 A1AWG 3  
A1AWG C17 C4  C 0 1 N N N N N N -11.699 33.330 -2.789  1.917   2.434  -1.348 C17 A1AWG 4  
A1AWG C24 C5  C 0 1 N N N N N N -16.954 34.761 2.512   -5.085  0.520  -0.391 C24 A1AWG 5  
A1AWG C28 C6  C 0 1 N N N N N N -15.825 33.907 1.903   -3.856  1.221  0.127  C28 A1AWG 6  
A1AWG C01 C7  C 0 1 N N N N N N -14.406 30.165 -5.974  3.250   -0.760 3.077  C01 A1AWG 7  
A1AWG C03 C8  C 0 1 N N R N N N -13.239 31.061 -6.305  4.179   -0.857 1.866  C03 A1AWG 8  
A1AWG C04 C9  C 0 1 N N N N N N -12.621 30.324 -7.468  5.466   -1.580 2.267  C04 A1AWG 9  
A1AWG C05 C10 C 0 1 Y N N N N N -13.040 33.505 -9.619  8.195   -1.075 -0.297 C05 A1AWG 10 
A1AWG C06 C11 C 0 1 Y N N N N N -13.196 32.589 -8.563  7.378   -0.919 0.821  C06 A1AWG 11 
A1AWG C07 C12 C 0 1 Y N N N N N -12.509 31.360 -8.580  6.338   -1.766 1.052  C07 A1AWG 12 
A1AWG C08 C13 C 0 1 Y N N N N N -12.185 33.166 -10.672 7.974   -2.076 -1.193 C08 A1AWG 13 
A1AWG C09 C14 C 0 1 Y N N N N N -7.883  31.403 -3.325  5.417   4.422  0.112  C09 A1AWG 14 
A1AWG C11 C15 C 0 1 Y N N N N N -9.397  32.692 -1.970  3.463   4.399  -1.282 C11 A1AWG 15 
A1AWG C12 C16 C 0 1 Y N N N N N -10.339 32.635 -2.993  3.146   3.135  -0.830 C12 A1AWG 16 
A1AWG C14 C17 C 0 1 Y N N N N N -8.816  31.337 -4.351  5.108   3.159  0.576  C14 A1AWG 17 
A1AWG C18 C18 C 0 1 N N N N N N -12.166 33.025 -1.370  0.780   2.580  -0.334 C18 A1AWG 18 
A1AWG C19 C19 C 0 1 N N N N N N -13.295 33.913 -0.856  -0.449  1.879  -0.852 C19 A1AWG 19 
A1AWG C23 C20 C 0 1 N N N N N N -17.509 35.982 1.737   -6.222  0.667  0.623  C23 A1AWG 20 
A1AWG C25 C21 C 0 1 N N N N N N -18.570 36.743 2.540   -7.451  -0.035 0.105  C25 A1AWG 21 
A1AWG C30 C22 C 0 1 Y N N N N N -20.700 37.937 2.798   -9.691  -0.779 0.407  C30 A1AWG 22 
A1AWG C31 C23 C 0 1 Y N N N N N -21.669 37.284 3.541   -9.515  -1.975 -0.285 C31 A1AWG 23 
A1AWG C32 C24 C 0 1 Y N N N N N -22.460 38.068 4.372   -10.641 -2.676 -0.683 C32 A1AWG 24 
A1AWG C33 C25 C 0 1 Y N N N N N -22.244 39.445 4.453   -11.893 -2.171 -0.382 C33 A1AWG 25 
A1AWG C35 C26 C 0 1 Y N N N N N -20.526 39.310 2.914   -10.980 -0.337 0.672  C35 A1AWG 26 
A1AWG C36 C27 C 0 1 Y N N N N N -11.648 31.020 -9.634  6.081   -2.814 0.152  C36 A1AWG 27 
A1AWG C37 C28 C 0 1 Y N N N N N -11.490 31.901 -10.666 6.906   -2.966 -0.990 C37 A1AWG 28 
A1AWG C38 C29 C 0 1 Y N N N N N -10.993 29.775 -9.562  5.016   -3.708 0.358  C38 A1AWG 29 
A1AWG C39 C30 C 0 1 Y N N N N N -10.139 29.421 -10.598 4.798   -4.711 -0.535 C39 A1AWG 30 
A1AWG C40 C31 C 0 1 Y N N N N N -9.959  30.311 -11.665 5.615   -4.867 -1.654 C40 A1AWG 31 
A1AWG C41 C32 C 0 1 Y N N N N N -10.615 31.543 -11.725 6.646   -4.011 -1.893 C41 A1AWG 32 
A1AWG N02 N1  N 0 1 N N N N N N -12.294 31.113 -5.205  4.503   0.490  1.390  N02 A1AWG 33 
A1AWG N20 N2  N 0 1 N N N N N N -14.278 33.346 0.047   -1.581  1.876  -0.122 N20 A1AWG 34 
A1AWG N22 N3  N 0 1 N N N N N N -15.327 34.153 0.548   -2.724  1.224  -0.603 N22 A1AWG 35 
A1AWG N26 N4  N 0 1 N N N N N N -19.809 37.202 1.903   -8.584  -0.037 0.835  N26 A1AWG 36 
A1AWG N34 N5  N 0 1 Y N N N N N -21.302 40.017 3.730   -12.025 -1.036 0.275  N34 A1AWG 37 
A1AWG O16 O1  O 0 1 N N N N N N -10.860 32.462 -6.298  2.602   0.615  0.248  O16 A1AWG 38 
A1AWG O21 O2  O 0 1 N N N N N N -13.367 35.045 -1.175  -0.419  1.317  -1.926 O21 A1AWG 39 
A1AWG O27 O3  O 0 1 N N N N N N -18.420 36.971 3.691   -7.421  -0.597 -0.970 O27 A1AWG 40 
A1AWG O29 O4  O 0 1 N N N N N N -15.308 33.048 2.534   -3.886  1.783  1.201  O29 A1AWG 41 
A1AWG H1  H1  H 0 1 N N N N N N -7.429  32.108 -1.345  4.840   6.030  -1.172 H1  A1AWG 42 
A1AWG H2  H2  H 0 1 N N N N N N -11.588 34.416 -2.922  1.617   2.879  -2.296 H2  A1AWG 43 
A1AWG H3  H3  H 0 1 N N N N N N -12.430 32.944 -3.515  2.137   1.376  -1.496 H3  A1AWG 44 
A1AWG H4  H4  H 0 1 N N N N N N -16.581 35.140 3.475   -5.385  0.965  -1.340 H4  A1AWG 45 
A1AWG H5  H5  H 0 1 N N N N N N -17.803 34.085 2.688   -4.865  -0.537 -0.539 H5  A1AWG 46 
A1AWG H6  H6  H 0 1 N N N N N N -14.963 30.586 -5.124  2.332   -0.245 2.791  H6  A1AWG 47 
A1AWG H7  H7  H 0 1 N N N N N N -15.071 30.091 -6.847  3.008   -1.762 3.432  H7  A1AWG 48 
A1AWG H8  H8  H 0 1 N N N N N N -14.036 29.164 -5.709  3.746   -0.203 3.872  H8  A1AWG 49 
A1AWG H9  H9  H 0 1 N N N N N N -13.579 32.063 -6.605  3.682   -1.414 1.071  H9  A1AWG 50 
A1AWG H10 H10 H 0 1 N N N N N N -13.264 29.489 -7.782  6.000   -0.987 3.010  H10 A1AWG 51 
A1AWG H11 H11 H 0 1 N N N N N N -11.627 29.939 -7.197  5.220   -2.554 2.690  H11 A1AWG 52 
A1AWG H12 H12 H 0 1 N N N N N N -13.568 34.447 -9.616  9.014   -0.389 -0.458 H12 A1AWG 53 
A1AWG H13 H13 H 0 1 N N N N N N -13.846 32.830 -7.735  7.574   -0.114 1.514  H13 A1AWG 54 
A1AWG H14 H14 H 0 1 N N N N N N -12.044 33.853 -11.493 8.611   -2.180 -2.059 H14 A1AWG 55 
A1AWG H15 H15 H 0 1 N N N N N N -6.922  30.928 -3.451  6.300   4.928  0.472  H15 A1AWG 56 
A1AWG H16 H16 H 0 1 N N N N N N -9.623  33.216 -1.053  2.824   4.890  -2.001 H16 A1AWG 57 
A1AWG H17 H17 H 0 1 N N N N N N -8.585  30.818 -5.269  5.752   2.676  1.296  H17 A1AWG 58 
A1AWG H18 H18 H 0 1 N N N N N N -12.513 31.982 -1.342  1.080   2.135  0.615  H18 A1AWG 59 
A1AWG H19 H19 H 0 1 N N N N N N -11.305 33.143 -0.695  0.560   3.638  -0.186 H19 A1AWG 60 
A1AWG H20 H20 H 0 1 N N N N N N -16.678 36.666 1.511   -5.922  0.222  1.571  H20 A1AWG 61 
A1AWG H21 H21 H 0 1 N N N N N N -17.960 35.630 0.798   -6.442  1.724  0.771  H21 A1AWG 62 
A1AWG H22 H22 H 0 1 N N N N N N -21.804 36.214 3.478   -8.525  -2.346 -0.507 H22 A1AWG 63 
A1AWG H23 H23 H 0 1 N N N N N N -23.244 37.611 4.957   -10.543 -3.607 -1.222 H23 A1AWG 64 
A1AWG H24 H24 H 0 1 N N N N N N -22.853 40.046 5.113   -12.774 -2.714 -0.691 H24 A1AWG 65 
A1AWG H25 H25 H 0 1 N N N N N N -19.757 39.805 2.339   -11.128 0.589  1.208  H25 A1AWG 66 
A1AWG H26 H26 H 0 1 N N N N N N -11.151 29.113 -8.723  4.375   -3.599 1.220  H26 A1AWG 67 
A1AWG H27 H27 H 0 1 N N N N N N -9.621  28.473 -10.582 3.979   -5.397 -0.375 H27 A1AWG 68 
A1AWG H28 H28 H 0 1 N N N N N N -9.291  30.036 -12.468 5.419   -5.672 -2.347 H28 A1AWG 69 
A1AWG H29 H29 H 0 1 N N N N N N -10.460 32.210 -12.560 7.271   -4.145 -2.764 H29 A1AWG 70 
A1AWG H30 H30 H 0 1 N N N N N N -12.490 30.614 -4.361  5.335   0.911  1.656  H30 A1AWG 71 
A1AWG H31 H31 H 0 1 N N N N N N -14.215 32.385 0.316   -1.605  2.326  0.738  H31 A1AWG 72 
A1AWG H32 H32 H 0 1 N N N N N N -15.722 34.880 -0.014  -2.700  0.775  -1.463 H32 A1AWG 73 
A1AWG H33 H33 H 0 1 N N N N N N -20.025 37.028 0.942   -8.632  0.475  1.658  H33 A1AWG 74 
# 
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 
A1AWG C41 C40 DOUB Y N 1  
A1AWG C41 C37 SING Y N 2  
A1AWG C40 C39 SING Y N 3  
A1AWG C08 C37 DOUB Y N 4  
A1AWG C08 C05 SING Y N 5  
A1AWG C37 C36 SING Y N 6  
A1AWG C39 C38 DOUB Y N 7  
A1AWG C36 C38 SING Y N 8  
A1AWG C36 C07 DOUB Y N 9  
A1AWG C05 C06 DOUB Y N 10 
A1AWG C07 C06 SING Y N 11 
A1AWG C07 C04 SING N N 12 
A1AWG C04 C03 SING N N 13 
A1AWG C03 C01 SING N N 14 
A1AWG C03 N02 SING N N 15 
A1AWG O16 C15 DOUB N N 16 
A1AWG C15 N02 SING N N 17 
A1AWG C15 C13 SING N N 18 
A1AWG C14 C13 DOUB Y N 19 
A1AWG C14 C09 SING Y N 20 
A1AWG C13 C12 SING Y N 21 
A1AWG C09 C10 DOUB Y N 22 
A1AWG C12 C17 SING N N 23 
A1AWG C12 C11 DOUB Y N 24 
A1AWG C17 C18 SING N N 25 
A1AWG C10 C11 SING Y N 26 
A1AWG C18 C19 SING N N 27 
A1AWG O21 C19 DOUB N N 28 
A1AWG C19 N20 SING N N 29 
A1AWG N20 N22 SING N N 30 
A1AWG N22 C28 SING N N 31 
A1AWG C23 C24 SING N N 32 
A1AWG C23 C25 SING N N 33 
A1AWG N26 C25 SING N N 34 
A1AWG N26 C30 SING N N 35 
A1AWG C28 C24 SING N N 36 
A1AWG C28 O29 DOUB N N 37 
A1AWG C25 O27 DOUB N N 38 
A1AWG C30 C35 DOUB Y N 39 
A1AWG C30 C31 SING Y N 40 
A1AWG C35 N34 SING Y N 41 
A1AWG C31 C32 DOUB Y N 42 
A1AWG N34 C33 DOUB Y N 43 
A1AWG C32 C33 SING Y N 44 
A1AWG C10 H1  SING N N 45 
A1AWG C17 H2  SING N N 46 
A1AWG C17 H3  SING N N 47 
A1AWG C24 H4  SING N N 48 
A1AWG C24 H5  SING N N 49 
A1AWG C01 H6  SING N N 50 
A1AWG C01 H7  SING N N 51 
A1AWG C01 H8  SING N N 52 
A1AWG C03 H9  SING N N 53 
A1AWG C04 H10 SING N N 54 
A1AWG C04 H11 SING N N 55 
A1AWG C05 H12 SING N N 56 
A1AWG C06 H13 SING N N 57 
A1AWG C08 H14 SING N N 58 
A1AWG C09 H15 SING N N 59 
A1AWG C11 H16 SING N N 60 
A1AWG C14 H17 SING N N 61 
A1AWG C18 H18 SING N N 62 
A1AWG C18 H19 SING N N 63 
A1AWG C23 H20 SING N N 64 
A1AWG C23 H21 SING N N 65 
A1AWG C31 H22 SING N N 66 
A1AWG C32 H23 SING N N 67 
A1AWG C33 H24 SING N N 68 
A1AWG C35 H25 SING N N 69 
A1AWG C38 H26 SING N N 70 
A1AWG C39 H27 SING N N 71 
A1AWG C40 H28 SING N N 72 
A1AWG C41 H29 SING N N 73 
A1AWG N02 H30 SING N N 74 
A1AWG N20 H31 SING N N 75 
A1AWG N22 H32 SING N N 76 
A1AWG N26 H33 SING N N 77 
# 
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 
A1AWG SMILES           ACDLabs              12.01 "O=C(Nc1cccnc1)CCC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)Cc1cccc2ccccc21"                                                                                                                                                                   
A1AWG InChI            InChI                1.06  "InChI=1S/C32H33N5O4/c1-22(20-25-11-6-10-23-8-2-4-13-27(23)25)34-32(41)28-14-5-3-9-24(28)15-16-30(39)36-37-31(40)18-17-29(38)35-26-12-7-19-33-21-26/h2-14,19,21-22H,15-18,20H2,1H3,(H,34,41)(H,35,38)(H,36,39)(H,37,40)/t22-/m1/s1" 
A1AWG InChIKey         InChI                1.06  RUTWXOPIDMUTLS-JOCHJYFZSA-N                                                                                                                                                                                                         
A1AWG SMILES_CANONICAL CACTVS               3.385 "C[C@H](Cc1cccc2ccccc12)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)Nc4cccnc4"                                                                                                                                                               
A1AWG SMILES           CACTVS               3.385 "C[CH](Cc1cccc2ccccc12)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)Nc4cccnc4"                                                                                                                                                                
A1AWG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](Cc1cccc2c1cccc2)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)Nc4cccnc4"                                                                                                                                                               
A1AWG SMILES           "OpenEye OEToolkits" 2.0.7 "CC(Cc1cccc2c1cccc2)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)Nc4cccnc4"                                                                                                                                                                   
# 
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 
A1AWG "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2R)-1-(naphthalen-1-yl)propan-2-yl]-2-[3-oxo-3-(2-{4-oxo-4-[(pyridin-3-yl)amino]butanoyl}hydrazin-1-yl)propyl]benzamide"                    
A1AWG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{R})-1-naphthalen-1-ylpropan-2-yl]-2-[3-oxidanylidene-3-[2-[4-oxidanylidene-4-(pyridin-3-ylamino)butanoyl]hydrazinyl]propyl]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 
A1AWG "Create component" 2024-07-01 RCSB 
A1AWG "Modify PCM"       2024-09-27 PDBE 
A1AWG "Initial release"  2025-12-03 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AWG 
_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               C24 
_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      ? 
# 
