data_A1D62
# 
_chem_comp.id                                    A1D62 
_chem_comp.name                                  "(11R,16S)-11-(3,5-dichloro-4-methoxyphenyl)-4,7-dioxa-12,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-13,15-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H16 Cl2 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Tubulin polymerization-IN-41" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-26 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        435.257 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D62 
_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        8YRK 
_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 
A1D62 N1  N1  N  0 1 N N N N N N 19.708 70.405 42.470 0.106  4.374  -0.841 N1  A1D62 1  
A1D62 C4  C1  C  0 1 Y N N N N N 15.951 66.965 42.016 -1.202 0.164  0.741  C4  A1D62 2  
A1D62 C5  C2  C  0 1 Y N N N N N 17.231 66.944 41.468 -0.896 0.050  -0.603 C5  A1D62 3  
A1D62 C6  C3  C  0 1 N N R N N N 18.465 66.981 42.356 0.319  0.748  -1.159 C6  A1D62 4  
A1D62 C7  C4  C  0 1 Y N N N N N 18.263 66.225 43.673 1.571  0.134  -0.572 C7  A1D62 5  
A1D62 C8  C5  C  0 1 Y N N N N N 17.746 64.932 43.639 1.873  -1.170 -0.937 C8  A1D62 6  
A1D62 C10 C6  C  0 1 Y N N N N N 17.842 64.816 46.038 3.825  -1.118 0.451  C10 A1D62 7  
A1D62 C13 C7  C  0 1 N N N N N N 19.225 68.167 44.997 2.167  2.248  0.713  C13 A1D62 8  
A1D62 C15 C8  C  0 1 N N N N N N 19.235 70.338 43.745 0.594  4.154  0.397  C15 A1D62 9  
A1D62 C17 C9  C  0 1 N N N N N N 17.341 62.761 47.177 5.004  -3.140 0.869  C17 A1D62 10 
A1D62 C20 C10 C  0 1 Y N N N N N 16.267 66.842 39.267 -2.815 -1.347 -0.928 C20 A1D62 11 
A1D62 C1  C11 C  0 1 N N N N N N 13.726 66.520 37.843 -5.441 -1.170 0.927  C1  A1D62 12 
A1D62 C11 C12 C  0 1 Y N N N N N 18.424 66.074 46.088 3.519  0.183  0.808  C11 A1D62 13 
A1D62 C12 C13 C  0 1 Y N N N N N 18.624 66.787 44.905 2.394  0.819  0.293  C12 A1D62 14 
A1D62 C14 C14 C  0 1 N N S N N N 18.580 68.986 43.932 0.703  2.649  0.538  C14 A1D62 15 
A1D62 C16 C15 C  0 1 N N N N N N 19.444 69.230 41.772 -0.089 3.227  -1.508 C16 A1D62 16 
A1D62 C18 C16 C  0 1 N N N N N N 16.707 62.261 45.938 4.605  -3.547 -0.555 C18 A1D62 17 
A1D62 C19 C17 C  0 1 Y N N N N N 17.373 66.873 40.087 -1.700 -0.705 -1.436 C19 A1D62 18 
A1D62 C2  C18 C  0 1 Y N N N N N 14.989 66.861 39.814 -3.119 -1.242 0.422  C2  A1D62 19 
A1D62 C3  C19 C  0 1 Y N N N N N 14.846 66.926 41.188 -2.312 -0.480 1.255  C3  A1D62 20 
A1D62 C9  C20 C  0 1 Y N N N N N 17.538 64.229 44.817 2.996  -1.801 -0.431 C9  A1D62 21 
A1D62 N2  N2  N  0 1 N N N N N N 18.871 68.364 42.638 0.282  2.162  -0.795 N2  A1D62 22 
A1D62 O1  O1  O  0 1 N N N N N N 13.755 66.841 39.226 -4.204 -1.886 0.927  O1  A1D62 23 
A1D62 O2  O2  O  0 1 N N N N N N 19.313 71.223 44.568 0.885  4.989  1.227  O2  A1D62 24 
A1D62 O3  O3  O  0 1 N N N N N N 19.765 68.984 40.622 -0.554 3.165  -2.629 O3  A1D62 25 
A1D62 O4  O4  O  0 1 N N N N N N 17.747 64.138 47.224 4.936  -1.714 0.965  O4  A1D62 26 
A1D62 O5  O5  O  0 1 N N N N N N 16.985 62.975 44.719 3.272  -3.082 -0.797 O5  A1D62 27 
A1D62 CL1 CL1 CL 0 0 N N N N N N 13.229 66.958 41.824 -2.689 -0.346 2.945  CL1 A1D62 28 
A1D62 CL2 CL2 CL 0 0 N N N N N N 16.499 66.769 37.548 -3.824 -2.294 -1.976 CL2 A1D62 29 
A1D62 H11 H1  H  0 1 N N N N N N 20.183 71.196 42.085 -0.083 5.254  -1.203 H11 A1D62 30 
A1D62 H4  H2  H  0 1 N N N N N N 15.822 67.012 43.087 -0.572 0.754  1.390  H4  A1D62 31 
A1D62 H5  H3  H  0 1 N N N N N N 19.282 66.485 41.812 0.333  0.649  -2.244 H5  A1D62 32 
A1D62 H6  H4  H  0 1 N N N N N N 17.506 64.474 42.691 1.226  -1.698 -1.622 H6  A1D62 33 
A1D62 H8  H5  H  0 1 N N N N N N 19.023 68.604 45.986 2.446  2.361  1.761  H8  A1D62 34 
A1D62 H9  H6  H  0 1 N N N N N N 20.312 68.119 44.833 2.792  2.902  0.105  H9  A1D62 35 
A1D62 H13 H7  H  0 1 N N N N N N 18.239 62.150 47.353 4.316  -3.589 1.586  H13 A1D62 36 
A1D62 H12 H8  H  0 1 N N N N N N 16.624 62.604 47.996 6.020  -3.475 1.076  H12 A1D62 37 
A1D62 H2  H9  H  0 1 N N N N N N 12.686 66.535 37.484 -6.223 -1.796 1.356  H2  A1D62 38 
A1D62 H1  H10 H  0 1 N N N N N N 14.318 67.259 37.283 -5.335 -0.263 1.522  H1  A1D62 39 
A1D62 H3  H11 H  0 1 N N N N N N 14.152 65.517 37.690 -5.708 -0.905 -0.096 H3  A1D62 40 
A1D62 H7  H12 H  0 1 N N N N N N 18.720 66.499 47.036 4.162  0.712  1.496  H7  A1D62 41 
A1D62 H10 H13 H  0 1 N N N N N N 17.498 69.090 44.103 0.077  2.267  1.343  H10 A1D62 42 
A1D62 H15 H14 H  0 1 N N N N N N 17.037 61.221 45.794 5.288  -3.092 -1.273 H15 A1D62 43 
A1D62 H14 H15 H  0 1 N N N N N N 15.618 62.282 46.092 4.639  -4.632 -0.651 H14 A1D62 44 
A1D62 H16 H16 H  0 1 N N N N N N 18.361 66.842 39.652 -1.458 -0.793 -2.485 H16 A1D62 45 
# 
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 
A1D62 C1  O1  SING N N 1  
A1D62 O1  C2  SING N N 2  
A1D62 C2  C3  DOUB Y N 3  
A1D62 C3  CL1 SING N N 4  
A1D62 C3  C4  SING Y N 5  
A1D62 C4  C5  DOUB Y N 6  
A1D62 C5  C6  SING N N 7  
A1D62 C6  C7  SING N N 8  
A1D62 C7  C8  DOUB Y N 9  
A1D62 C8  C9  SING Y N 10 
A1D62 C9  C10 DOUB Y N 11 
A1D62 C10 C11 SING Y N 12 
A1D62 C11 C12 DOUB Y N 13 
A1D62 C12 C13 SING N N 14 
A1D62 C13 C14 SING N N 15 
A1D62 C14 C15 SING N N 16 
A1D62 C15 O2  DOUB N N 17 
A1D62 C15 N1  SING N N 18 
A1D62 N1  C16 SING N N 19 
A1D62 C16 O3  DOUB N N 20 
A1D62 C16 N2  SING N N 21 
A1D62 C10 O4  SING N N 22 
A1D62 O4  C17 SING N N 23 
A1D62 C17 C18 SING N N 24 
A1D62 C18 O5  SING N N 25 
A1D62 C5  C19 SING Y N 26 
A1D62 C19 C20 DOUB Y N 27 
A1D62 C20 CL2 SING N N 28 
A1D62 C2  C20 SING Y N 29 
A1D62 C6  N2  SING N N 30 
A1D62 C7  C12 SING Y N 31 
A1D62 C14 N2  SING N N 32 
A1D62 C9  O5  SING N N 33 
A1D62 N1  H11 SING N N 34 
A1D62 C4  H4  SING N N 35 
A1D62 C6  H5  SING N N 36 
A1D62 C8  H6  SING N N 37 
A1D62 C13 H8  SING N N 38 
A1D62 C13 H9  SING N N 39 
A1D62 C17 H13 SING N N 40 
A1D62 C17 H12 SING N N 41 
A1D62 C1  H2  SING N N 42 
A1D62 C1  H1  SING N N 43 
A1D62 C1  H3  SING N N 44 
A1D62 C11 H7  SING N N 45 
A1D62 C14 H10 SING N N 46 
A1D62 C18 H15 SING N N 47 
A1D62 C18 H14 SING N N 48 
A1D62 C19 H16 SING N N 49 
# 
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 
A1D62 InChI            InChI                1.06  "InChI=1S/C20H16Cl2N2O5/c1-27-18-12(21)4-10(5-13(18)22)17-11-8-16-15(28-2-3-29-16)7-9(11)6-14-19(25)23-20(26)24(14)17/h4-5,7-8,14,17H,2-3,6H2,1H3,(H,23,25,26)/t14-,17+/m0/s1" 
A1D62 InChIKey         InChI                1.06  GANPPQNYXDZLNS-WMLDXEAASA-N                                                                                                                                                    
A1D62 SMILES_CANONICAL CACTVS               3.385 "COc1c(Cl)cc(cc1Cl)[C@H]2N3[C@@H](Cc4cc5OCCOc5cc24)C(=O)NC3=O"                                                                                                                 
A1D62 SMILES           CACTVS               3.385 "COc1c(Cl)cc(cc1Cl)[CH]2N3[CH](Cc4cc5OCCOc5cc24)C(=O)NC3=O"                                                                                                                    
A1D62 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1c(cc(cc1Cl)[C@@H]2c3cc4c(cc3C[C@@H]5N2C(=O)NC5=O)OCCO4)Cl"                                                                                                                
A1D62 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1c(cc(cc1Cl)C2c3cc4c(cc3CC5N2C(=O)NC5=O)OCCO4)Cl"                                                                                                                          
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D62 
_pdbx_chem_comp_synonyms.name         "Tubulin polymerization-IN-41" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D62 "Create component" 2024-03-26 PDBC 
A1D62 "Initial release"  2025-04-02 RCSB 
# 
