data_A1ECQ
# 
_chem_comp.id                                    A1ECQ 
_chem_comp.name                                  "(5~{S},5~{a}~{S},8~{a}~{R},9~{R})-5-(1~{H}-indazol-5-ylamino)-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H27 N3 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-01 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        529.541 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ECQ 
_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        9IXB 
_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 
A1ECQ C1  C1  C 0 1 N N N N N N -19.609 -66.871 41.894 -0.435 -2.199 1.655  C1  A1ECQ 1  
A1ECQ C10 C2  C 0 1 Y N N N N N -20.822 -70.290 47.194 6.016  -1.263 -1.007 C10 A1ECQ 2  
A1ECQ C11 C3  C 0 1 Y N N N N N -21.297 -69.797 46.018 4.908  -1.062 -1.826 C11 A1ECQ 3  
A1ECQ C12 C4  C 0 1 Y N N N N N -20.835 -68.576 45.559 3.754  -0.553 -1.304 C12 A1ECQ 4  
A1ECQ C13 C5  C 0 1 N N R N N N -18.418 -64.790 42.470 -1.183 0.247  1.445  C13 A1ECQ 5  
A1ECQ C14 C6  C 0 1 Y N N N N N -17.257 -65.045 41.460 -2.346 -0.241 0.619  C14 A1ECQ 6  
A1ECQ C15 C7  C 0 1 Y N N N N N -15.939 -65.233 41.886 -2.389 0.027  -0.736 C15 A1ECQ 7  
A1ECQ C16 C8  C 0 1 Y N N N N N -14.925 -65.482 40.944 -3.458 -0.419 -1.499 C16 A1ECQ 8  
A1ECQ C17 C9  C 0 1 N N N N N N -12.934 -64.414 41.471 -2.409 0.588  -3.381 C17 A1ECQ 9  
A1ECQ C18 C10 C 0 1 Y N N N N N -15.216 -65.500 39.578 -4.486 -1.136 -0.899 C18 A1ECQ 10 
A1ECQ C19 C11 C 0 1 N N N N N N -13.329 -64.667 38.374 -5.417 -2.871 -2.234 C19 A1ECQ 11 
A1ECQ C2  C12 C 0 1 N N N N N N -18.310 -68.341 43.507 1.154  -2.171 -0.041 C2  A1ECQ 12 
A1ECQ C20 C13 C 0 1 Y N N N N N -16.517 -65.306 39.175 -4.438 -1.404 0.464  C20 A1ECQ 13 
A1ECQ C21 C14 C 0 1 N N N N N N -16.443 -64.112 37.226 -5.327 -2.343 2.460  C21 A1ECQ 14 
A1ECQ C22 C15 C 0 1 Y N N N N N -17.518 -65.072 40.115 -3.363 -0.959 1.219  C22 A1ECQ 15 
A1ECQ C23 C16 C 0 1 Y N N N N N -17.954 -64.022 43.795 -0.656 1.551  0.871  C23 A1ECQ 16 
A1ECQ C24 C17 C 0 1 Y N N N N N -17.821 -64.851 45.151 0.480  1.619  0.095  C24 A1ECQ 17 
A1ECQ C25 C18 C 0 1 Y N N N N N -17.448 -64.218 46.283 0.944  2.839  -0.400 C25 A1ECQ 18 
A1ECQ C26 C19 C 0 1 Y N N N N N -17.182 -62.831 46.232 0.221  3.981  -0.099 C26 A1ECQ 19 
A1ECQ C27 C20 C 0 1 N N N N N N -16.948 -60.643 46.774 -0.383 6.051  0.451  C27 A1ECQ 20 
A1ECQ C28 C21 C 0 1 Y N N N N N -17.299 -62.096 45.055 -0.943 3.910  0.683  C28 A1ECQ 21 
A1ECQ C29 C22 C 0 1 Y N N N N N -17.693 -62.691 43.813 -1.393 2.697  1.177  C29 A1ECQ 22 
A1ECQ C3  C23 C 0 1 N N R N N N -19.058 -66.003 42.960 -0.060 -0.769 1.398  C3  A1ECQ 23 
A1ECQ C4  C24 C 0 1 N N S N N N -18.089 -66.830 43.772 0.409  -0.828 -0.091 C4  A1ECQ 24 
A1ECQ C5  C25 C 0 1 N N S N N N -18.128 -66.409 45.154 1.289  0.393  -0.289 C5  A1ECQ 25 
A1ECQ C6  C26 C 0 1 Y N N N N N -19.880 -67.855 46.308 3.667  -0.228 0.051  C6  A1ECQ 26 
A1ECQ C7  C27 C 0 1 Y N N N N N -19.390 -68.377 47.536 4.750  -0.417 0.885  C7  A1ECQ 27 
A1ECQ C8  C28 C 0 1 Y N N N N N -19.888 -69.603 47.947 5.939  -0.939 0.361  C8  A1ECQ 28 
A1ECQ C9  C29 C 0 1 Y N N N N N -19.675 -70.482 49.095 7.242  -1.260 0.934  C9  A1ECQ 29 
A1ECQ N1  N1  N 0 1 N N N N N N -19.420 -66.570 45.791 2.474  0.293  0.566  N1  A1ECQ 30 
A1ECQ N2  N2  N 0 1 Y N N N N N -20.457 -71.548 48.925 7.994  -1.726 -0.023 N2  A1ECQ 31 
A1ECQ N3  N3  N 0 1 Y N N N N N -21.091 -71.365 47.804 7.281  -1.750 -1.226 N3  A1ECQ 32 
A1ECQ O1  O1  O 0 1 N N N N N N -20.041 -66.533 40.824 -1.262 -2.582 2.449  O1  A1ECQ 33 
A1ECQ O2  O2  O 0 1 N N N N N N -19.554 -68.290 42.453 0.307  -2.986 0.841  O2  A1ECQ 34 
A1ECQ O3  O3  O 0 1 N N N N N N -13.578 -65.674 41.390 -3.500 -0.154 -2.832 O3  A1ECQ 35 
A1ECQ O4  O4  O 0 1 N N N N N N -14.200 -65.742 38.616 -5.537 -1.575 -1.644 O4  A1ECQ 36 
A1ECQ O5  O5  O 0 1 N N N N N N -16.804 -65.330 37.825 -5.442 -2.105 1.056  O5  A1ECQ 37 
A1ECQ O6  O6  O 0 1 N N N N N N -16.785 -61.975 47.261 0.436  5.270  -0.444 O6  A1ECQ 38 
A1ECQ O7  O7  O 0 1 N N N N N N -16.977 -60.785 45.323 -1.452 5.155  0.821  O7  A1ECQ 39 
A1ECQ H10 H1  H 0 1 N N N N N N -22.027 -70.353 45.449 4.962  -1.309 -2.876 H10 A1ECQ 40 
A1ECQ H11 H2  H 0 1 N N N N N N -21.205 -68.174 44.627 2.900  -0.400 -1.946 H11 A1ECQ 41 
A1ECQ H12 H3  H 0 1 N N N N N N -19.169 -64.161 41.970 -1.501 0.399  2.476  H12 A1ECQ 42 
A1ECQ H13 H4  H 0 1 N N N N N N -15.700 -65.187 42.938 -1.590 0.585  -1.202 H13 A1ECQ 43 
A1ECQ H15 H5  H 0 1 N N N N N N -11.898 -64.553 41.813 -2.349 1.560  -2.891 H15 A1ECQ 44 
A1ECQ H16 H6  H 0 1 N N N N N N -12.932 -63.939 40.479 -1.480 0.042  -3.220 H16 A1ECQ 45 
A1ECQ H14 H7  H 0 1 N N N N N N -13.473 -63.772 42.184 -2.568 0.729  -4.450 H14 A1ECQ 46 
A1ECQ H19 H8  H 0 1 N N N N N N -12.586 -64.960 37.618 -5.282 -3.616 -1.451 H19 A1ECQ 47 
A1ECQ H17 H9  H 0 1 N N N N N N -13.905 -63.804 38.008 -6.321 -3.098 -2.800 H17 A1ECQ 48 
A1ECQ H18 H10 H 0 1 N N N N N N -12.815 -64.395 39.307 -4.556 -2.887 -2.904 H18 A1ECQ 49 
A1ECQ H2  H11 H 0 1 N N N N N N -18.582 -68.878 44.428 1.215  -2.615 -1.035 H2  A1ECQ 50 
A1ECQ H1  H12 H 0 1 N N N N N N -17.420 -68.808 43.060 2.150  -2.044 0.385  H1  A1ECQ 51 
A1ECQ H22 H13 H 0 1 N N N N N N -16.678 -64.147 36.152 -6.191 -2.911 2.805  H22 A1ECQ 52 
A1ECQ H21 H14 H 0 1 N N N N N N -17.004 -63.291 37.697 -4.417 -2.909 2.659  H21 A1ECQ 53 
A1ECQ H20 H15 H 0 1 N N N N N N -15.364 -63.943 37.360 -5.285 -1.390 2.988  H20 A1ECQ 54 
A1ECQ H23 H16 H 0 1 N N N N N N -18.529 -64.907 39.774 -3.323 -1.170 2.277  H23 A1ECQ 55 
A1ECQ H24 H17 H 0 1 N N N N N N -17.354 -64.762 47.211 1.840  2.891  -1.000 H24 A1ECQ 56 
A1ECQ H26 H18 H 0 1 N N N N N N -17.889 -60.207 47.141 0.189  6.347  1.331  H26 A1ECQ 57 
A1ECQ H25 H19 H 0 1 N N N N N N -16.105 -60.009 47.086 -0.780 6.929  -0.058 H25 A1ECQ 58 
A1ECQ H27 H20 H 0 1 N N N N N N -17.780 -62.096 42.916 -2.287 2.640  1.779  H27 A1ECQ 59 
A1ECQ H3  H21 H 0 1 N N N N N N -19.886 -65.713 43.624 0.763  -0.470 2.046  H3  A1ECQ 60 
A1ECQ H4  H22 H 0 1 N N N N N N -17.084 -66.598 43.389 -0.428 -0.851 -0.788 H4  A1ECQ 61 
A1ECQ H5  H23 H 0 1 N N N N N N -17.346 -66.920 45.735 1.592  0.462  -1.334 H5  A1ECQ 62 
A1ECQ H7  H24 H 0 1 N N N N N N -18.660 -67.840 48.124 4.681  -0.165 1.932  H7  A1ECQ 63 
A1ECQ H8  H25 H 0 1 N N N N N N -19.009 -70.302 49.926 7.532  -1.135 1.967  H8  A1ECQ 64 
A1ECQ H6  H26 H 0 1 N N N N N N -19.429 -65.938 46.566 2.433  0.588  1.489  H6  A1ECQ 65 
A1ECQ H9  H27 H 0 1 N N N N N N -21.748 -72.030 47.448 7.627  -2.056 -2.079 H9  A1ECQ 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 
A1ECQ O1  C1  DOUB N N 1  
A1ECQ C1  O2  SING N N 2  
A1ECQ C1  C3  SING N N 3  
A1ECQ O2  C2  SING N N 4  
A1ECQ C2  C4  SING N N 5  
A1ECQ C3  C4  SING N N 6  
A1ECQ C3  C13 SING N N 7  
A1ECQ C4  C5  SING N N 8  
A1ECQ C5  N1  SING N N 9  
A1ECQ C5  C24 SING N N 10 
A1ECQ N1  C6  SING N N 11 
A1ECQ C6  C7  DOUB Y N 12 
A1ECQ C6  C12 SING Y N 13 
A1ECQ C7  C8  SING Y N 14 
A1ECQ C8  C9  SING Y N 15 
A1ECQ C8  C10 DOUB Y N 16 
A1ECQ C9  N2  DOUB Y N 17 
A1ECQ N2  N3  SING Y N 18 
A1ECQ N3  C10 SING Y N 19 
A1ECQ C10 C11 SING Y N 20 
A1ECQ C11 C12 DOUB Y N 21 
A1ECQ C13 C14 SING N N 22 
A1ECQ C13 C23 SING N N 23 
A1ECQ C14 C15 DOUB Y N 24 
A1ECQ C14 C22 SING Y N 25 
A1ECQ C15 C16 SING Y N 26 
A1ECQ C16 O3  SING N N 27 
A1ECQ C16 C18 DOUB Y N 28 
A1ECQ O3  C17 SING N N 29 
A1ECQ C18 O4  SING N N 30 
A1ECQ C18 C20 SING Y N 31 
A1ECQ O4  C19 SING N N 32 
A1ECQ C20 O5  SING N N 33 
A1ECQ C20 C22 DOUB Y N 34 
A1ECQ O5  C21 SING N N 35 
A1ECQ C23 C24 DOUB Y N 36 
A1ECQ C23 C29 SING Y N 37 
A1ECQ C24 C25 SING Y N 38 
A1ECQ C25 C26 DOUB Y N 39 
A1ECQ C26 O6  SING N N 40 
A1ECQ C26 C28 SING Y N 41 
A1ECQ O6  C27 SING N N 42 
A1ECQ C27 O7  SING N N 43 
A1ECQ O7  C28 SING N N 44 
A1ECQ C28 C29 DOUB Y N 45 
A1ECQ C11 H10 SING N N 46 
A1ECQ C12 H11 SING N N 47 
A1ECQ C13 H12 SING N N 48 
A1ECQ C15 H13 SING N N 49 
A1ECQ C17 H15 SING N N 50 
A1ECQ C17 H16 SING N N 51 
A1ECQ C17 H14 SING N N 52 
A1ECQ C19 H19 SING N N 53 
A1ECQ C19 H17 SING N N 54 
A1ECQ C19 H18 SING N N 55 
A1ECQ C2  H2  SING N N 56 
A1ECQ C2  H1  SING N N 57 
A1ECQ C21 H22 SING N N 58 
A1ECQ C21 H21 SING N N 59 
A1ECQ C21 H20 SING N N 60 
A1ECQ C22 H23 SING N N 61 
A1ECQ C25 H24 SING N N 62 
A1ECQ C27 H26 SING N N 63 
A1ECQ C27 H25 SING N N 64 
A1ECQ C29 H27 SING N N 65 
A1ECQ C3  H3  SING N N 66 
A1ECQ C4  H4  SING N N 67 
A1ECQ C5  H5  SING N N 68 
A1ECQ C7  H7  SING N N 69 
A1ECQ C9  H8  SING N N 70 
A1ECQ N1  H6  SING N N 71 
A1ECQ N3  H9  SING N N 72 
# 
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 
A1ECQ InChI            InChI                1.06  "InChI=1S/C29H27N3O7/c1-34-23-7-14(8-24(35-2)28(23)36-3)25-17-9-21-22(39-13-38-21)10-18(17)27(19-12-37-29(33)26(19)25)31-16-4-5-20-15(6-16)11-30-32-20/h4-11,19,25-27,31H,12-13H2,1-3H3,(H,30,32)/t19-,25+,26-,27+/m0/s1" 
A1ECQ InChIKey         InChI                1.06  AUUVOEBQGAGZHB-DWJNZRAMSA-N                                                                                                                                                                                               
A1ECQ SMILES_CANONICAL CACTVS               3.385 "COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Nc4ccc5[nH]ncc5c4)c6cc7OCOc7cc26"                                                                                                                                      
A1ECQ SMILES           CACTVS               3.385 "COc1cc(cc(OC)c1OC)[CH]2[CH]3[CH](COC3=O)[CH](Nc4ccc5[nH]ncc5c4)c6cc7OCOc7cc26"                                                                                                                                           
A1ECQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O)OC5)Nc6ccc7c(c6)cn[nH]7)OCO4"                                                                                                                                
A1ECQ SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)Nc6ccc7c(c6)cn[nH]7)OCO4"                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1ECQ 
_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        "(5~{S},5~{a}~{S},8~{a}~{R},9~{R})-5-(1~{H}-indazol-5-ylamino)-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ECQ "Create component" 2024-10-01 PDBC 
A1ECQ "Initial release"  2025-07-30 RCSB 
# 
