data_A1D51
# 
_chem_comp.id                                    A1D51 
_chem_comp.name                                  "~{N}-[(1~{S},2~{R})-2-[[4-cyclopropyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]-2-oxidanylidene-1~{H}-quinoline-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H29 N5 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-04 
_chem_comp.pdbx_modified_date                    2025-02-07 
_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                        503.550 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D51 
_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        8Y42 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D51 N1  N1  N 0  1 N N N N N N -4.990  8.757  46.990 5.592  2.071  -0.876 N1  A1D51 1  
A1D51 N3  N2  N 0  1 N N N N N N -7.678  10.986 40.929 -1.173 -0.132 -0.050 N3  A1D51 2  
A1D51 C4  C1  C 0  1 Y N N N N N -7.229  9.537  46.650 4.896  -0.226 -0.613 C4  A1D51 3  
A1D51 C5  C2  C 0  1 Y N N N N N -8.597  9.405  46.942 5.146  -1.588 -0.804 C5  A1D51 4  
A1D51 C6  C3  C 0  1 Y N N N N N -9.045  8.441  47.795 6.295  -1.988 -1.424 C6  A1D51 5  
A1D51 C7  C4  C 0  1 N N N N N N -4.442  9.680  46.161 4.471  2.507  -0.275 C7  A1D51 6  
A1D51 C8  C5  C 0  1 N N N N N N -5.363  10.594 45.522 3.462  1.567  0.207  C8  A1D51 7  
A1D51 C10 C6  C 0  1 N N N N N N -7.641  11.520 45.083 2.654  -0.753 0.521  C10 A1D51 8  
A1D51 C13 C7  C 0  1 N N N N N N -9.376  14.240 41.682 0.653  -0.609 3.780  C13 A1D51 9  
A1D51 C15 C8  C 0  1 N N N N N N -9.963  11.943 40.844 -0.969 0.568  2.288  C15 A1D51 10 
A1D51 C17 C9  C 0  1 Y N N N N N -7.592  9.888  40.110 -2.531 0.036  -0.287 C17 A1D51 11 
A1D51 C20 C10 C 0  1 Y N N N N N -7.416  7.662  38.390 -5.250 0.373  -0.747 C20 A1D51 12 
A1D51 C21 C11 C 0  1 Y N N N N N -7.532  7.489  39.764 -4.705 -0.891 -0.809 C21 A1D51 13 
A1D51 C22 C12 C 0  1 Y N N N N N -7.603  8.576  40.629 -3.341 -1.074 -0.573 C22 A1D51 14 
A1D51 C24 C13 C 0  1 N N N N N N -6.610  5.235  37.861 -7.310 1.954  -0.724 C24 A1D51 15 
A1D51 C26 C14 C 0  1 N N N N N N -7.708  8.319  42.101 -2.754 -2.426 -0.626 C26 A1D51 16 
A1D51 C1  C15 C 0  1 Y N N N N N -8.139  7.561  48.394 7.220  -1.052 -1.868 C1  A1D51 17 
A1D51 C11 C16 C 0  1 N N S N N N -8.557  12.223 42.919 0.439  -1.288 1.385  C11 A1D51 18 
A1D51 C12 C17 C 0  1 N N N N N N -8.241  13.655 42.512 0.690  -1.790 2.809  C12 A1D51 19 
A1D51 C14 C18 C 0  1 N N N N N N -9.633  13.382 40.458 -0.718 0.066  3.711  C14 A1D51 20 
A1D51 C16 C19 C 0  1 N N R N N N -8.864  11.335 41.708 -0.932 -0.614 1.316  C16 A1D51 21 
A1D51 C18 C20 C 0  1 Y N N N N N -7.474  10.058 38.711 -3.097 1.304  -0.235 C18 A1D51 22 
A1D51 C19 C21 C 0  1 Y N N N N N -7.392  8.949  37.872 -4.448 1.468  -0.464 C19 A1D51 23 
A1D51 C2  C22 C 0  1 Y N N N N N -6.797  7.653  48.139 6.994  0.296  -1.691 C2  A1D51 24 
A1D51 C23 C23 C 0  1 N N N N N N -7.329  6.483  37.485 -6.722 0.569  -1.002 C23 A1D51 25 
A1D51 C25 C24 C 0  1 N N N N N N -8.076  5.227  37.752 -7.123 1.478  -2.167 C25 A1D51 26 
A1D51 C27 C25 C 0  1 N N N N N N -8.638  6.993  43.906 -2.931 -4.820 -1.043 C27 A1D51 27 
A1D51 C3  C26 C 0  1 Y N N N N N -6.336  8.642  47.265 5.830  0.726  -1.061 C3  A1D51 28 
A1D51 C9  C27 C 0  1 N N N N N N -6.714  10.544 45.773 3.660  0.226  0.043  C9  A1D51 29 
A1D51 N2  N3  N 0  1 N N N N N N -7.507  11.652 43.753 1.477  -0.322 1.018  N2  A1D51 30 
A1D51 N4  N4  N 0  1 N N N N N N -8.446  7.286  42.498 -3.514 -3.477 -0.992 N4  A1D51 31 
A1D51 N5  N5  N 1  1 N N N N N N -7.432  11.375 38.099 -2.250 2.480  0.067  N5  A1D51 32 
A1D51 O1  O1  O 0  1 N N N N N N -3.205  9.700  45.974 4.295  3.704  -0.129 O1  A1D51 33 
A1D51 O2  O2  O 0  1 N N N N N N -8.480  12.156 45.721 2.889  -1.943 0.463  O2  A1D51 34 
A1D51 O3  O3  O 0  1 N N N N N N -7.089  9.011  42.903 -1.584 -2.592 -0.339 O3  A1D51 35 
A1D51 O4  O4  O -1 1 N N N N N N -7.477  11.452 36.884 -1.043 2.353  0.159  O4  A1D51 36 
A1D51 O5  O5  O 0  1 N N N N N N -7.303  12.343 38.821 -2.762 3.574  0.223  O5  A1D51 37 
A1D51 H1  H1  H 0  1 N N N N N N -4.371  8.111  47.436 6.245  2.717  -1.190 H1  A1D51 38 
A1D51 H2  H2  H 0  1 N N N N N N -6.937  10.887 41.593 -0.762 -0.753 -0.730 H2  A1D51 39 
A1D51 H3  H3  H 0  1 N N N N N N -9.305  10.079 46.483 4.432  -2.322 -0.461 H3  A1D51 40 
A1D51 H4  H4  H 0  1 N N N N N N -10.100 8.357  48.008 6.487  -3.041 -1.570 H4  A1D51 41 
A1D51 H5  H5  H 0  1 N N N N N N -4.981  11.332 44.832 2.566  1.930  0.689  H5  A1D51 42 
A1D51 H6  H6  H 0  1 N N N N N N -9.104  15.256 41.361 0.832  -0.966 4.794  H6  A1D51 43 
A1D51 H7  H7  H 0  1 N N N N N N -10.289 14.281 42.294 1.426  0.110  3.507  H7  A1D51 44 
A1D51 H8  H8  H 0  1 N N N N N N -10.909 11.931 41.406 -1.946 1.048  2.239  H8  A1D51 45 
A1D51 H9  H9  H 0  1 N N N N N N -10.073 11.343 39.929 -0.197 1.287  2.015  H9  A1D51 46 
A1D51 H10 H10 H 0  1 N N N N N N -7.568  6.489  40.169 -5.335 -1.740 -1.030 H10 A1D51 47 
A1D51 H11 H11 H 0  1 N N N N N N -6.001  4.706  37.114 -8.327 2.000  -0.337 H11 A1D51 48 
A1D51 H12 H12 H 0  1 N N N N N N -6.132  5.153  38.848 -6.631 2.724  -0.357 H12 A1D51 49 
A1D51 H13 H13 H 0  1 N N N N N N -8.502  6.798  49.067 8.124  -1.384 -2.357 H13 A1D51 50 
A1D51 H14 H14 H 0  1 N N N N N N -9.476  12.260 43.523 0.465  -2.130 0.693  H14 A1D51 51 
A1D51 H15 H15 H 0  1 N N N N N N -7.316  13.666 41.917 1.667  -2.271 2.857  H15 A1D51 52 
A1D51 H16 H16 H 0  1 N N N N N N -8.103  14.266 43.416 -0.082 -2.509 3.082  H16 A1D51 53 
A1D51 H17 H17 H 0  1 N N N N N N -8.734  13.385 39.824 -1.491 -0.653 3.984  H17 A1D51 54 
A1D51 H18 H18 H 0  1 N N N N N N -10.479 13.805 39.896 -0.744 0.907  4.403  H18 A1D51 55 
A1D51 H19 H19 H 0  1 N N N N N N -9.272  10.396 42.111 -1.705 -1.333 1.589  H19 A1D51 56 
A1D51 H20 H20 H 0  1 N N N N N N -7.309  9.093  36.805 -4.884 2.455  -0.418 H20 A1D51 57 
A1D51 H21 H21 H 0  1 N N N N N N -6.103  6.970  48.607 7.719  1.016  -2.040 H21 A1D51 58 
A1D51 H22 H22 H 0  1 N N N N N N -7.251  6.741  36.419 -7.353 -0.296 -0.798 H22 A1D51 59 
A1D51 H23 H23 H 0  1 N N N N N N -8.693  5.138  38.658 -8.019 1.211  -2.728 H23 A1D51 60 
A1D51 H24 H24 H 0  1 N N N N N N -8.562  4.691  36.923 -6.322 1.934  -2.748 H24 A1D51 61 
A1D51 H25 H25 H 0  1 N N N N N N -9.277  6.104  44.012 -2.107 -4.831 -1.756 H25 A1D51 62 
A1D51 H26 H26 H 0  1 N N N N N N -7.662  6.802  44.377 -2.561 -5.094 -0.056 H26 A1D51 63 
A1D51 H27 H27 H 0  1 N N N N N N -9.120  7.851  44.397 -3.692 -5.534 -1.357 H27 A1D51 64 
A1D51 H28 H28 H 0  1 N N N N N N -6.658  11.348 43.320 1.318  0.628  1.133  H28 A1D51 65 
A1D51 H29 H29 H 0  1 N N N N N N -8.877  6.700  41.812 -4.447 -3.344 -1.220 H29 A1D51 66 
# 
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 
A1D51 O4  N5  SING N N 1  
A1D51 C23 C25 SING N N 2  
A1D51 C23 C24 SING N N 3  
A1D51 C23 C20 SING N N 4  
A1D51 C25 C24 SING N N 5  
A1D51 C19 C20 DOUB Y N 6  
A1D51 C19 C18 SING Y N 7  
A1D51 N5  C18 SING N N 8  
A1D51 N5  O5  DOUB N N 9  
A1D51 C20 C21 SING Y N 10 
A1D51 C18 C17 DOUB Y N 11 
A1D51 C21 C22 DOUB Y N 12 
A1D51 C17 C22 SING Y N 13 
A1D51 C17 N3  SING N N 14 
A1D51 C14 C15 SING N N 15 
A1D51 C14 C13 SING N N 16 
A1D51 C22 C26 SING N N 17 
A1D51 C15 C16 SING N N 18 
A1D51 N3  C16 SING N N 19 
A1D51 C13 C12 SING N N 20 
A1D51 C16 C11 SING N N 21 
A1D51 C26 N4  SING N N 22 
A1D51 C26 O3  DOUB N N 23 
A1D51 N4  C27 SING N N 24 
A1D51 C12 C11 SING N N 25 
A1D51 C11 N2  SING N N 26 
A1D51 N2  C10 SING N N 27 
A1D51 C10 O2  DOUB N N 28 
A1D51 C10 C9  SING N N 29 
A1D51 C8  C9  DOUB N N 30 
A1D51 C8  C7  SING N N 31 
A1D51 C9  C4  SING N N 32 
A1D51 O1  C7  DOUB N N 33 
A1D51 C7  N1  SING N N 34 
A1D51 C4  C5  DOUB Y N 35 
A1D51 C4  C3  SING Y N 36 
A1D51 C5  C6  SING Y N 37 
A1D51 N1  C3  SING N N 38 
A1D51 C3  C2  DOUB Y N 39 
A1D51 C6  C1  DOUB Y N 40 
A1D51 C2  C1  SING Y N 41 
A1D51 N1  H1  SING N N 42 
A1D51 N3  H2  SING N N 43 
A1D51 C5  H3  SING N N 44 
A1D51 C6  H4  SING N N 45 
A1D51 C8  H5  SING N N 46 
A1D51 C13 H6  SING N N 47 
A1D51 C13 H7  SING N N 48 
A1D51 C15 H8  SING N N 49 
A1D51 C15 H9  SING N N 50 
A1D51 C21 H10 SING N N 51 
A1D51 C24 H11 SING N N 52 
A1D51 C24 H12 SING N N 53 
A1D51 C1  H13 SING N N 54 
A1D51 C11 H14 SING N N 55 
A1D51 C12 H15 SING N N 56 
A1D51 C12 H16 SING N N 57 
A1D51 C14 H17 SING N N 58 
A1D51 C14 H18 SING N N 59 
A1D51 C16 H19 SING N N 60 
A1D51 C19 H20 SING N N 61 
A1D51 C2  H21 SING N N 62 
A1D51 C23 H22 SING N N 63 
A1D51 C25 H23 SING N N 64 
A1D51 C25 H24 SING N N 65 
A1D51 C27 H25 SING N N 66 
A1D51 C27 H26 SING N N 67 
A1D51 C27 H27 SING N N 68 
A1D51 N2  H28 SING N N 69 
A1D51 N4  H29 SING N N 70 
# 
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 
A1D51 InChI            InChI                1.06  "InChI=1S/C27H29N5O5/c1-28-26(34)19-12-16(15-10-11-15)13-23(32(36)37)25(19)30-21-8-4-5-9-22(21)31-27(35)18-14-24(33)29-20-7-3-2-6-17(18)20/h2-3,6-7,12-15,21-22,30H,4-5,8-11H2,1H3,(H,28,34)(H,29,33)(H,31,35)/t21-,22+/m1/s1" 
A1D51 InChIKey         InChI                1.06  MVXGEYVENMHUPC-YADHBBJMSA-N                                                                                                                                                                                                    
A1D51 SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1cc(cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)C3=CC(=O)Nc4ccccc34)[N+]([O-])=O)C5CC5"                                                                                                                                             
A1D51 SMILES           CACTVS               3.385 "CNC(=O)c1cc(cc(c1N[CH]2CCCC[CH]2NC(=O)C3=CC(=O)Nc4ccccc34)[N+]([O-])=O)C5CC5"                                                                                                                                                 
A1D51 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1cc(cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)C3=CC(=O)Nc4c3cccc4)[N+](=O)[O-])C5CC5"                                                                                                                                             
A1D51 SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1cc(cc(c1NC2CCCCC2NC(=O)C3=CC(=O)Nc4c3cccc4)[N+](=O)[O-])C5CC5"                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1D51 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[(1~{S},2~{R})-2-[[4-cyclopropyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]-2-oxidanylidene-1~{H}-quinoline-4-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 
A1D51 "Create component" 2024-02-04 PDBC 
A1D51 "Initial release"  2025-02-12 RCSB 
# 
