data_A1LWU
# 
_chem_comp.id                                    A1LWU 
_chem_comp.name                                  "4-[[1,6-dimethyl-2,5-bis(oxidanylidene)-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3~{H}-1,4-benzodiazepin-4-yl]methyl]benzenecarbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H23 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-17 
_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                        457.478 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LWU 
_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        8XQV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1LWU C13 C1  C 0 1 N N N N N N 45.860 1.852  36.519 2.945  -1.130 0.534  C13 A1LWU 1  
A1LWU C17 C2  C 0 1 N N N N N N 45.763 3.797  39.784 6.805  -1.098 0.304  C17 A1LWU 2  
A1LWU C20 C3  C 0 1 N N N N N N 47.344 3.921  37.277 4.498  -1.174 -1.480 C20 A1LWU 3  
A1LWU C24 C4  C 0 1 N N N N N N 48.983 2.131  29.435 -3.882 1.256  0.933  C24 A1LWU 4  
A1LWU C26 C5  C 0 1 N N N N N N 50.533 -1.860 33.325 0.305  4.669  -0.078 C26 A1LWU 5  
A1LWU C28 C6  C 0 1 Y N N N N N 47.727 3.119  27.420 -4.231 -1.210 1.167  C28 A1LWU 6  
A1LWU C01 C7  C 0 1 Y N N N N N 46.820 1.363  35.448 2.064  0.035  0.321  C01 A1LWU 7  
A1LWU C02 C8  C 0 1 Y N N N N N 47.621 0.148  35.911 2.555  1.182  -0.315 C02 A1LWU 8  
A1LWU C03 C9  C 0 1 Y N N N N N 48.605 -0.451 34.921 1.735  2.264  -0.508 C03 A1LWU 9  
A1LWU C04 C10 C 0 1 Y N N N N N 48.753 0.141  33.534 0.403  2.243  -0.078 C04 A1LWU 10 
A1LWU C05 C11 C 0 1 Y N N N N N 47.976 1.364  32.974 -0.099 1.101  0.553  C05 A1LWU 11 
A1LWU C06 C12 C 0 1 Y N N N N N 46.956 1.962  34.034 0.740  -0.003 0.746  C06 A1LWU 12 
A1LWU N07 N1  N 0 1 N N N N N N 49.912 -0.749 32.652 -0.349 3.378  -0.303 N07 A1LWU 13 
A1LWU C08 C13 C 0 1 N N N N N N 50.373 -0.459 31.101 -1.616 3.401  -0.706 C08 A1LWU 14 
A1LWU C09 C14 C 0 1 N N N N N N 49.759 0.644  30.442 -2.408 2.140  -0.918 C09 A1LWU 15 
A1LWU N10 N2  N 0 1 N N N N N N 48.963 1.406  30.702 -2.546 1.449  0.363  N10 A1LWU 16 
A1LWU C11 C15 C 0 1 N N N N N N 48.165 1.832  31.748 -1.485 0.989  1.024  C11 A1LWU 17 
A1LWU C12 C16 C 0 1 N N N N N N 46.040 3.165  33.808 0.207  -1.239 1.424  C12 A1LWU 18 
A1LWU C14 C17 C 0 1 N N N N N N 46.017 3.162  37.279 4.305  -1.136 -0.026 C14 A1LWU 19 
A1LWU O15 O1  O 0 1 N N N N N N 44.943 1.140  36.795 2.548  -2.083 1.177  O15 A1LWU 20 
A1LWU C16 C18 C 0 1 N N N N N N 45.147 3.198  38.526 5.394  -1.105 0.813  C16 A1LWU 21 
A1LWU C18 C19 C 0 1 N N N N N N 47.283 3.714  39.752 6.881  -1.659 -1.115 C18 A1LWU 22 
A1LWU C19 C20 C 0 1 N N N N N N 47.831 4.519  38.578 5.891  -0.904 -2.012 C19 A1LWU 23 
A1LWU O21 O2  O 0 1 N N N N N N 44.172 2.184  38.652 5.186  -1.083 2.137  O21 A1LWU 24 
A1LWU O22 O3  O 0 1 N N N N N N 48.001 4.040  36.297 3.575  -1.414 -2.230 O22 A1LWU 25 
A1LWU O23 O4  O 0 1 N N N N N N 47.510 2.770  31.480 -1.677 0.439  2.091  O23 A1LWU 26 
A1LWU O25 O5  O 0 1 N N N N N N 51.183 -1.124 30.588 -2.149 4.472  -0.908 O25 A1LWU 27 
A1LWU C27 C21 C 0 1 Y N N N N N 47.689 2.259  28.662 -4.453 -0.051 0.445  C27 A1LWU 28 
A1LWU C29 C22 C 0 1 Y N N N N N 46.470 3.341  26.608 -4.750 -2.410 0.727  C29 A1LWU 29 
A1LWU C30 C23 C 0 1 Y N N N N N 45.177 2.694  27.058 -5.502 -2.453 -0.449 C30 A1LWU 30 
A1LWU C31 C24 C 0 1 Y N N N N N 45.124 1.842  28.305 -5.722 -1.278 -1.172 C31 A1LWU 31 
A1LWU C32 C25 C 0 1 Y N N N N N 46.390 1.624  29.111 -5.197 -0.086 -0.721 C32 A1LWU 32 
A1LWU C33 C26 C 0 1 N N N N N N 43.921 2.925  26.240 -6.044 -3.695 -0.912 C33 A1LWU 33 
A1LWU N34 N3  N 0 1 N N N N N N 42.996 3.103  25.626 -6.474 -4.680 -1.279 N34 A1LWU 34 
A1LWU H1  H1  H 0 1 N N N N N N 45.464 4.853  39.861 7.180  -0.074 0.304  H1  A1LWU 35 
A1LWU H2  H2  H 0 1 N N N N N N 45.393 3.246  40.661 7.426  -1.705 0.962  H2  A1LWU 36 
A1LWU H3  H3  H 0 1 N N N N N N 49.337 3.150  29.649 -3.815 1.240  2.020  H3  A1LWU 37 
A1LWU H4  H4  H 0 1 N N N N N N 49.705 1.622  28.780 -4.531 2.075  0.621  H4  A1LWU 38 
A1LWU H5  H5  H 0 1 N N N N N N 50.135 -1.939 34.348 -0.398 5.475  -0.291 H5  A1LWU 39 
A1LWU H6  H6  H 0 1 N N N N N N 50.318 -2.788 32.776 0.629  4.736  0.961  H6  A1LWU 40 
A1LWU H7  H7  H 0 1 N N N N N N 51.621 -1.702 33.366 1.170  4.758  -0.735 H7  A1LWU 41 
A1LWU H8  H8  H 0 1 N N N N N N 48.655 3.577  27.111 -3.645 -1.177 2.074  H8  A1LWU 42 
A1LWU H9  H9  H 0 1 N N N N N N 47.493 -0.267 36.900 3.581  1.214  -0.652 H9  A1LWU 43 
A1LWU H10 H10 H 0 1 N N N N N N 49.203 -1.304 35.207 2.121  3.145  -0.999 H10 A1LWU 44 
A1LWU H13 H13 H 0 1 N N N N N N 50.621 1.278  30.185 -3.395 2.390  -1.307 H13 A1LWU 45 
A1LWU H14 H14 H 0 1 N N N N N N 49.357 0.182  29.528 -1.886 1.496  -1.626 H14 A1LWU 46 
A1LWU H15 H15 H 0 1 N N N N N N 46.565 4.086  34.100 0.459  -1.209 2.484  H15 A1LWU 47 
A1LWU H16 H16 H 0 1 N N N N N N 45.765 3.221  32.744 -0.876 -1.278 1.308  H16 A1LWU 48 
A1LWU H17 H17 H 0 1 N N N N N N 45.131 3.053  34.417 0.653  -2.124 0.969  H17 A1LWU 49 
A1LWU H20 H20 H 0 1 N N N N N N 47.689 4.119  40.691 7.892  -1.533 -1.503 H20 A1LWU 50 
A1LWU H21 H21 H 0 1 N N N N N N 47.587 2.662  39.645 6.625  -2.718 -1.102 H21 A1LWU 51 
A1LWU H22 H22 H 0 1 N N N N N N 48.931 4.497  38.601 5.972  -1.264 -3.037 H22 A1LWU 52 
A1LWU H23 H23 H 0 1 N N N N N N 47.483 5.560  38.655 6.100  0.165  -1.976 H23 A1LWU 53 
A1LWU H24 H24 H 0 1 N N N N N N 44.272 1.558  37.944 4.267  -1.061 2.437  H24 A1LWU 54 
A1LWU H25 H25 H 0 1 N N N N N N 46.495 3.953  25.719 -4.576 -3.315 1.290  H25 A1LWU 55 
A1LWU H26 H26 H 0 1 N N N N N N 44.194 1.393  28.619 -6.302 -1.304 -2.083 H26 A1LWU 56 
A1LWU H27 H27 H 0 1 N N N N N N 46.365 1.017  30.004 -5.367 0.823  -1.279 H27 A1LWU 57 
# 
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 
A1LWU C13 C01 SING N N 1  
A1LWU C13 C14 SING N N 2  
A1LWU C13 O15 DOUB N N 3  
A1LWU C17 C16 SING N N 4  
A1LWU C17 C18 SING N N 5  
A1LWU C20 C14 SING N N 6  
A1LWU C20 C19 SING N N 7  
A1LWU C20 O22 DOUB N N 8  
A1LWU C24 N10 SING N N 9  
A1LWU C24 C27 SING N N 10 
A1LWU C26 N07 SING N N 11 
A1LWU C28 C27 DOUB Y N 12 
A1LWU C28 C29 SING Y N 13 
A1LWU C01 C02 DOUB Y N 14 
A1LWU C01 C06 SING Y N 15 
A1LWU C02 C03 SING Y N 16 
A1LWU C03 C04 DOUB Y N 17 
A1LWU C04 C05 SING Y N 18 
A1LWU C05 C06 DOUB Y N 19 
A1LWU C05 C11 SING N N 20 
A1LWU C06 C12 SING N N 21 
A1LWU N07 C08 SING N N 22 
A1LWU C08 C09 SING N N 23 
A1LWU C08 O25 DOUB N N 24 
A1LWU C09 N10 SING N N 25 
A1LWU N10 C11 SING N N 26 
A1LWU C11 O23 DOUB N N 27 
A1LWU C14 C16 DOUB N N 28 
A1LWU C16 O21 SING N N 29 
A1LWU C18 C19 SING N N 30 
A1LWU C27 C32 SING Y N 31 
A1LWU C29 C30 DOUB Y N 32 
A1LWU C30 C31 SING Y N 33 
A1LWU C30 C33 SING N N 34 
A1LWU C31 C32 DOUB Y N 35 
A1LWU C33 N34 TRIP N N 36 
A1LWU C17 H1  SING N N 37 
A1LWU C17 H2  SING N N 38 
A1LWU C24 H3  SING N N 39 
A1LWU C24 H4  SING N N 40 
A1LWU C26 H5  SING N N 41 
A1LWU C26 H6  SING N N 42 
A1LWU C26 H7  SING N N 43 
A1LWU C28 H8  SING N N 44 
A1LWU C02 H9  SING N N 45 
A1LWU C03 H10 SING N N 46 
A1LWU C09 H13 SING N N 47 
A1LWU C09 H14 SING N N 48 
A1LWU C12 H15 SING N N 49 
A1LWU C12 H16 SING N N 50 
A1LWU C12 H17 SING N N 51 
A1LWU C18 H20 SING N N 52 
A1LWU C18 H21 SING N N 53 
A1LWU C19 H22 SING N N 54 
A1LWU C19 H23 SING N N 55 
A1LWU O21 H24 SING N N 56 
A1LWU C29 H25 SING N N 57 
A1LWU C31 H26 SING N N 58 
A1LWU C32 H27 SING N N 59 
A1LWU N07 C04 SING N N 60 
# 
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 
A1LWU InChI            InChI                1.06  "InChI=1S/C26H23N3O5/c1-15-18(25(33)24-20(30)4-3-5-21(24)31)10-11-19-23(15)26(34)29(14-22(32)28(19)2)13-17-8-6-16(12-27)7-9-17/h6-11,30H,3-5,13-14H2,1-2H3" 
A1LWU InChIKey         InChI                1.06  UFOLPYYCKLLBGZ-UHFFFAOYSA-N                                                                                                                                 
A1LWU SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)CN(Cc2ccc(cc2)C#N)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O"                                                                                          
A1LWU SMILES           CACTVS               3.385 "CN1C(=O)CN(Cc2ccc(cc2)C#N)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O"                                                                                          
A1LWU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1C(=O)N(CC(=O)N2C)Cc3ccc(cc3)C#N)C(=O)C4=C(CCCC4=O)O"                                                                                            
A1LWU SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1C(=O)N(CC(=O)N2C)Cc3ccc(cc3)C#N)C(=O)C4=C(CCCC4=O)O"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1LWU 
_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        "4-[[1,6-dimethyl-2,5-bis(oxidanylidene)-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3~{H}-1,4-benzodiazepin-4-yl]methyl]benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LWU "Create component"    2024-01-17 PDBJ 
A1LWU "Modify linking type" 2024-04-23 PDBJ 
A1LWU "Modify formula"      2024-04-23 PDBJ 
A1LWU "Modify name"         2024-04-23 PDBJ 
A1LWU "Initial release"     2025-01-15 RCSB 
# 
