data_A1BKV
# 
_chem_comp.id                                    A1BKV 
_chem_comp.name                                  "N-[(2S)-1-{2-(dichloroacetyl)-2-[(2-oxo-1,2-dihydropyridin-3-yl)methyl]hydrazin-1-yl}-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 H27 Cl2 N5 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-10 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        536.408 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BKV 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9MDQ 
_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 
A1BKV N1  N1  N  0 1 N N N N N N -20.475 25.564 0.264  1.458  -0.151 -0.187 N1  A1BKV 1  
A1BKV N3  N2  N  0 1 N N N N N N -20.116 27.873 4.369  -3.253 0.035  0.723  N3  A1BKV 2  
A1BKV C4  C1  C  0 1 N N N N N N -19.312 27.823 -1.417 1.043  -0.976 -2.987 C4  A1BKV 3  
A1BKV C5  C2  C  0 1 N N N N N N -17.999 28.491 -1.019 0.954  -2.167 -3.944 C5  A1BKV 4  
A1BKV C6  C3  C  0 1 N N N N N N -19.847 28.435 -2.676 0.786  0.319  -3.760 C6  A1BKV 5  
A1BKV C7  C4  C  0 1 N N N N N N -20.578 27.103 2.159  -0.943 -0.084 0.160  C7  A1BKV 6  
A1BKV C8  C5  C  0 1 N N N N N N -19.613 26.977 5.434  -3.465 1.220  1.558  C8  A1BKV 7  
A1BKV C10 C6  C  0 1 N N N N N N -21.912 25.754 5.580  -5.826 1.982  1.333  C10 A1BKV 8  
A1BKV C13 C7  C  0 1 N N N N N N -20.028 24.948 6.803  -4.186 3.022  -0.060 C13 A1BKV 9  
A1BKV C15 C8  C  0 1 N N N N N N -21.079 30.165 3.651  -3.871 -2.239 -0.030 C15 A1BKV 10 
A1BKV C17 C9  C  0 1 Y N N N N N -21.560 23.009 -0.961 5.055  0.688  -0.539 C17 A1BKV 11 
A1BKV C20 C10 C  0 1 Y N N N N N -22.506 19.442 -1.800 8.163  0.079  1.532  C20 A1BKV 12 
A1BKV C21 C11 C  0 1 N N N N N N -23.976 20.714 -3.860 9.484  1.395  -0.424 C21 A1BKV 13 
A1BKV C22 C12 C  0 1 Y N N N N N -21.040 21.002 -0.060 5.414  -0.352 1.446  C22 A1BKV 14 
A1BKV C24 C13 C  0 1 Y N N N N N -21.774 18.870 -0.755 7.525  -0.601 2.559  C24 A1BKV 15 
A1BKV C1  C14 C  0 1 N N N N N N -20.159 24.373 0.794  2.570  0.361  -0.749 C1  A1BKV 16 
A1BKV C11 C15 C  0 1 N N N N N N -22.703 24.708 6.055  -6.795 2.803  0.739  C11 A1BKV 17 
A1BKV C12 C16 C  0 1 N N N N N N -22.168 23.817 6.907  -6.435 3.687  -0.221 C12 A1BKV 18 
A1BKV C14 C17 C  0 1 N N N N N N -20.839 29.058 4.669  -4.045 -1.045 0.874  C14 A1BKV 19 
A1BKV C16 C18 C  0 1 Y N N N N N -20.752 23.205 0.135  3.868  0.216  -0.074 C16 A1BKV 20 
A1BKV C18 C19 C  0 1 Y N N N N N -21.766 21.624 -1.091 6.054  0.340  0.400  C18 A1BKV 21 
A1BKV C19 C20 C  0 1 Y N N N N N -22.508 20.809 -1.973 7.442  0.552  0.454  C19 A1BKV 22 
A1BKV C2  C21 C  0 1 N N S N N N -19.987 26.786 0.791  0.164  -0.006 -0.859 C2  A1BKV 23 
A1BKV C23 C22 C  0 1 Y N N N N N -21.039 19.629 0.113  6.165  -0.817 2.522  C23 A1BKV 24 
A1BKV C3  C23 C  0 1 N N N N N N -20.262 27.898 -0.221 -0.006 -1.129 -1.884 C3  A1BKV 25 
A1BKV C9  C24 C  0 1 N N N N N N -20.560 25.875 5.918  -4.526 2.090  0.936  C9  A1BKV 26 
A1BKV N2  N3  N  0 1 N N N N N N -19.700 27.481 3.107  -2.228 0.025  -0.232 N2  A1BKV 27 
A1BKV O1  O1  O  0 1 N N N N N N -19.421 24.283 1.781  2.501  0.944  -1.815 O1  A1BKV 28 
A1BKV O2  O2  O  0 1 N N N N N N -21.769 26.931 2.395  -0.678 -0.244 1.332  O2  A1BKV 29 
A1BKV O3  O3  O  0 1 N N N N N N -18.849 24.948 7.157  -3.027 3.126  -0.428 O3  A1BKV 30 
A1BKV N4  N4  N  0 1 N N N N N N -20.862 23.946 7.275  -5.141 3.790  -0.619 N4  A1BKV 31 
A1BKV N5  N5  N  0 1 Y N N N N N -20.429 21.990 0.666  4.076  -0.422 1.135  N5  A1BKV 32 
A1BKV O4  O4  O  0 1 N N N N N N -21.159 29.314 5.831  -4.897 -1.057 1.737  O4  A1BKV 33 
A1BKV O5  O5  O  0 1 N N N N N N -23.186 21.493 -2.936 8.071  1.219  -0.548 O5  A1BKV 34 
A1BKV H1  H1  H  0 1 N N N N N N -21.078 25.591 -0.533 1.514  -0.619 0.661  H1  A1BKV 35 
A1BKV H5  H2  H  0 1 N N N N N N -19.103 26.761 -1.614 2.037  -0.942 -2.541 H5  A1BKV 36 
A1BKV H8  H3  H  0 1 N N N N N N -17.296 28.451 -1.864 1.702  -2.058 -4.730 H8  A1BKV 37 
A1BKV H7  H4  H  0 1 N N N N N N -18.189 29.541 -0.750 1.137  -3.090 -3.394 H7  A1BKV 38 
A1BKV H6  H5  H  0 1 N N N N N N -17.566 27.963 -0.156 -0.040 -2.201 -4.390 H6  A1BKV 39 
A1BKV H11 H6  H  0 1 N N N N N N -19.101 28.336 -3.478 -0.208 0.285  -4.206 H11 A1BKV 40 
A1BKV H10 H7  H  0 1 N N N N N N -20.773 27.918 -2.970 0.849  1.167  -3.078 H10 A1BKV 41 
A1BKV H9  H8  H  0 1 N N N N N N -20.061 29.500 -2.504 1.533  0.428  -4.546 H9  A1BKV 42 
A1BKV H14 H9  H  0 1 N N N N N N -18.702 26.490 5.056  -3.786 0.911  2.553  H14 A1BKV 43 
A1BKV H13 H10 H  0 1 N N N N N N -19.360 27.603 6.303  -2.533 1.781  1.635  H13 A1BKV 44 
A1BKV H15 H11 H  0 1 N N N N N N -22.357 26.494 4.931  -6.106 1.275  2.100  H15 A1BKV 45 
A1BKV H29 H14 H  0 1 N N N N N N -21.360 30.134 2.588  -3.542 -1.904 -1.014 H29 A1BKV 46 
A1BKV H21 H15 H  0 1 N N N N N N -21.962 23.778 -1.604 5.209  1.226  -1.462 H21 A1BKV 47 
A1BKV H22 H16 H  0 1 N N N N N N -23.070 18.812 -2.472 9.230  0.240  1.577  H22 A1BKV 48 
A1BKV H25 H17 H  0 1 N N N N N N -24.467 21.385 -4.580 9.701  1.959  0.484  H25 A1BKV 49 
A1BKV H24 H18 H  0 1 N N N N N N -23.323 20.013 -4.400 9.968  0.420  -0.371 H24 A1BKV 50 
A1BKV H23 H19 H  0 1 N N N N N N -24.740 20.150 -3.304 9.859  1.941  -1.289 H23 A1BKV 51 
A1BKV H28 H20 H  0 1 N N N N N N -21.790 17.797 -0.630 8.100  -0.966 3.397  H28 A1BKV 52 
A1BKV H16 H21 H  0 1 N N N N N N -23.732 24.615 5.742  -7.828 2.730  1.047  H16 A1BKV 53 
A1BKV H17 H22 H  0 1 N N N N N N -22.767 23.007 7.296  -7.186 4.317  -0.675 H17 A1BKV 54 
A1BKV H2  H23 H  0 1 N N N N N N -18.896 26.711 0.911  0.124  0.958  -1.367 H2  A1BKV 55 
A1BKV H27 H24 H  0 1 N N N N N N -20.474 19.170 0.911  5.680  -1.349 3.328  H27 A1BKV 56 
A1BKV H4  H25 H  0 1 N N N N N N -21.297 27.804 -0.582 -1.003 -1.074 -2.321 H4  A1BKV 57 
A1BKV H3  H26 H  0 1 N N N N N N -20.134 28.871 0.275  0.122  -2.093 -1.392 H3  A1BKV 58 
A1BKV H12 H27 H  0 1 N N N N N N -18.723 27.479 2.895  -2.443 0.096  -1.175 H12 A1BKV 59 
A1BKV H18 H28 H  0 1 N N N N N N -20.485 23.282 7.921  -4.900 4.431  -1.305 H18 A1BKV 60 
A1BKV H26 H29 H  0 1 N N N N N N -19.839 21.844 1.460  3.392  -0.847 1.675  H26 A1BKV 61 
A1BKV CL1 CL1 CL 0 0 N Y N N N N -20.099 31.583 4.400  -2.636 -3.349 0.671  CL1 A1BKV 62 
A1BKV CL2 CL2 CL 0 0 N Y N N N N ?       ?      ?      -5.442 -3.109 -0.185 CL2 A1BKV 63 
# 
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 
A1BKV O1  C1  DOUB N N 1  
A1BKV C1  N1  SING N N 2  
A1BKV N1  C2  SING N N 3  
A1BKV C2  C3  SING N N 4  
A1BKV C3  C4  SING N N 5  
A1BKV C4  C5  SING N N 6  
A1BKV C4  C6  SING N N 7  
A1BKV C2  C7  SING N N 8  
A1BKV C7  O2  DOUB N N 9  
A1BKV C7  N2  SING N N 10 
A1BKV N2  N3  SING N N 11 
A1BKV N3  C8  SING N N 12 
A1BKV C8  C9  SING N N 13 
A1BKV C9  C10 DOUB N N 14 
A1BKV C10 C11 SING N N 15 
A1BKV C11 C12 DOUB N N 16 
A1BKV C9  C13 SING N N 17 
A1BKV C13 O3  DOUB N N 18 
A1BKV C13 N4  SING N N 19 
A1BKV N3  C14 SING N N 20 
A1BKV C14 O4  DOUB N N 21 
A1BKV C14 C15 SING N N 22 
A1BKV C1  C16 SING N N 23 
A1BKV C16 C17 DOUB Y N 24 
A1BKV C17 C18 SING Y N 25 
A1BKV C18 C19 DOUB Y N 26 
A1BKV C19 C20 SING Y N 27 
A1BKV C19 O5  SING N N 28 
A1BKV O5  C21 SING N N 29 
A1BKV C16 N5  SING Y N 30 
A1BKV N5  C22 SING Y N 31 
A1BKV C22 C23 DOUB Y N 32 
A1BKV C23 C24 SING Y N 33 
A1BKV C12 N4  SING N N 34 
A1BKV C18 C22 SING Y N 35 
A1BKV C20 C24 DOUB Y N 36 
A1BKV N1  H1  SING N N 37 
A1BKV C4  H5  SING N N 38 
A1BKV C5  H8  SING N N 39 
A1BKV C5  H7  SING N N 40 
A1BKV C5  H6  SING N N 41 
A1BKV C6  H11 SING N N 42 
A1BKV C6  H10 SING N N 43 
A1BKV C6  H9  SING N N 44 
A1BKV C8  H14 SING N N 45 
A1BKV C8  H13 SING N N 46 
A1BKV C10 H15 SING N N 47 
A1BKV C15 H29 SING N N 48 
A1BKV C17 H21 SING N N 49 
A1BKV C20 H22 SING N N 50 
A1BKV C21 H25 SING N N 51 
A1BKV C21 H24 SING N N 52 
A1BKV C21 H23 SING N N 53 
A1BKV C24 H28 SING N N 54 
A1BKV C11 H16 SING N N 55 
A1BKV C12 H17 SING N N 56 
A1BKV C2  H2  SING N N 57 
A1BKV C23 H27 SING N N 58 
A1BKV C3  H4  SING N N 59 
A1BKV C3  H3  SING N N 60 
A1BKV N2  H12 SING N N 61 
A1BKV N4  H18 SING N N 62 
A1BKV N5  H26 SING N N 63 
A1BKV C15 CL1 SING N N 64 
A1BKV C15 CL2 SING N N 65 
# 
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 
A1BKV SMILES           ACDLabs              14.52   "O=C1NC=CC=C1CN(NC(=O)C(CC(C)C)NC(=O)c1cc2c(OC)cccc2[NH]1)C(=O)C(Cl)Cl"                                                                                                                                         
A1BKV InChI            InChI                1.06    "InChI=1S/C24H27Cl2N5O5/c1-13(2)10-17(29-22(33)18-11-15-16(28-18)7-4-8-19(15)36-3)23(34)30-31(24(35)20(25)26)12-14-6-5-9-27-21(14)32/h4-9,11,13,17,20,28H,10,12H2,1-3H3,(H,27,32)(H,29,33)(H,30,34)/t17-/m0/s1" 
A1BKV InChIKey         InChI                1.06    XAQBZJZQCBKCJV-KRWDZBQOSA-N                                                                                                                                                                                     
A1BKV SMILES_CANONICAL CACTVS               3.385   "COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)NN(CC3=CC=CNC3=O)C(=O)C(Cl)Cl"                                                                                                                                    
A1BKV SMILES           CACTVS               3.385   "COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)NN(CC3=CC=CNC3=O)C(=O)C(Cl)Cl"                                                                                                                                      
A1BKV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)C[C@@H](C(=O)NN(CC1=CC=CNC1=O)C(=O)C(Cl)Cl)NC(=O)c2cc3c([nH]2)cccc3OC"                                                                                                                                    
A1BKV SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)CC(C(=O)NN(CC1=CC=CNC1=O)C(=O)C(Cl)Cl)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 
A1BKV "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(2S)-1-{2-(dichloroacetyl)-2-[(2-oxo-1,2-dihydropyridin-3-yl)methyl]hydrazin-1-yl}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (non-preferred name)"              
A1BKV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(2~{S})-1-[2-[2,2-bis(chloranyl)ethanoyl]-2-[(2-oxidanylidene-1~{H}-pyridin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-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 
A1BKV "Create component" 2024-12-10 RCSB 
A1BKV "Initial release"  2025-09-24 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BKV 
_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               C15 
_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      ? 
# 
