data_A1IND
# 
_chem_comp.id                                    A1IND 
_chem_comp.name                                  "(2Z,4E)-N-((S)-((1R,2E,5S,8E,10Z,14E,17S)-3,11-dimethyl-7,13-dioxo-6,19,21-trioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl)(hydroxy)methyl)hexa-2,4-dienamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H35 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2~{Z},4~{E})-~{N}-[(~{S})-[(1~{R},2~{E},5~{S},8~{E},10~{Z},17~{S})-3,11-dimethyl-7,13-bis(oxidanylidene)-6,19,21-trioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-oxidanyl-methyl]hexa-2,4-dienamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-04 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        485.569 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IND 
_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        9GNU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IND C13 C1  C 0 1 N N R N N N -1.300 63.865 -27.014 -2.825 2.985  0.048  C13 A1IND 1  
A1IND C14 C2  C 0 1 N N N N N N -2.004 65.122 -27.509 -3.519 4.143  0.772  C14 A1IND 2  
A1IND C11 C3  C 0 1 N N N N N N -0.983 61.092 -28.274 -0.767 1.720  -1.423 C11 A1IND 3  
A1IND C6  C4  C 0 1 N N N N N N 4.811  62.135 -31.173 5.289  0.482  -0.544 C6  A1IND 4  
A1IND C5  C5  C 0 1 N N N N N N 5.580  63.357 -31.359 6.182  -0.265 -1.429 C5  A1IND 5  
A1IND C10 C6  C 0 1 N N N N N N 0.001  62.221 -28.401 -0.523 2.129  0.002  C10 A1IND 6  
A1IND C2  C7  C 0 1 N N N N N N 7.422  63.314 -34.626 8.809  -1.117 0.947  C2  A1IND 7  
A1IND C1  C8  C 0 1 N N N N N N 7.786  62.503 -35.846 9.096  -1.074 2.425  C1  A1IND 8  
A1IND C12 C9  C 0 1 N N N N N N -0.129 63.411 -27.834 -1.484 2.720  0.676  C12 A1IND 9  
A1IND C15 C10 C 0 1 N N N N N N -2.769 65.656 -25.366 -5.602 3.205  0.069  C15 A1IND 10 
A1IND C16 C11 C 0 1 N N S N N N -1.903 64.553 -24.765 -4.920 1.933  -0.444 C16 A1IND 11 
A1IND C20 C12 C 0 1 N N N N N N 1.065  63.100 -20.814 -4.629 -2.867 0.426  C20 A1IND 12 
A1IND C21 C13 C 0 1 N N N N N N 2.490  62.599 -20.848 -3.604 -3.150 -0.636 C21 A1IND 13 
A1IND C23 C14 C 0 1 N N N N N N 4.111  64.601 -20.910 -3.290 -5.613 0.190  C23 A1IND 14 
A1IND C22 C15 C 0 1 N N N N N N 3.362  63.509 -21.680 -2.710 -4.275 -0.170 C22 A1IND 15 
A1IND C26 C16 C 0 1 N N N N N N 3.121  62.469 -25.253 0.242  -2.212 -0.023 C26 A1IND 16 
A1IND C27 C17 C 0 1 N N N N N N 2.435  61.644 -26.261 0.698  -0.984 -0.569 C27 A1IND 17 
A1IND C3  C18 C 0 1 N N N N N N 6.606  62.972 -33.608 7.619  -0.729 0.486  C3  A1IND 18 
A1IND C4  C19 C 0 1 N N N N N N 6.339  63.729 -32.425 7.341  -0.770 -0.950 C4  A1IND 19 
A1IND O1  O1  O 0 1 N N N N N N 4.608  61.176 -31.933 5.641  0.751  0.590  O1  A1IND 20 
A1IND N1  N1  N 0 1 N N N N N N 4.093  62.000 -30.056 4.076  0.873  -0.983 N1  A1IND 21 
A1IND C7  C20 C 0 1 N N S N N N 3.414  60.799 -29.621 3.181  1.621  -0.097 C7  A1IND 22 
A1IND O2  O2  O 0 1 N N N N N N 4.247  59.840 -28.984 3.254  3.013  -0.412 O2  A1IND 23 
A1IND C8  C21 C 0 1 N N S N N N 2.332  61.150 -28.609 1.745  1.129  -0.288 C8  A1IND 24 
A1IND C9  C22 C 0 1 N N N N N N 1.189  61.919 -29.265 0.810  1.883  0.661  C9  A1IND 25 
A1IND O3  O3  O 0 1 N N N N N N -3.159 65.387 -26.716 -4.845 3.767  1.142  O3  A1IND 26 
A1IND C17 C23 C 0 1 N N N N N N -1.196 64.956 -23.486 -5.783 0.728  -0.068 C17 A1IND 27 
A1IND C18 C24 C 0 1 N N N N N N -0.916 63.864 -22.474 -5.018 -0.557 -0.245 C18 A1IND 28 
A1IND C19 C25 C 0 1 N N N N N N 0.527  63.552 -22.146 -5.309 -1.589 0.549  C19 A1IND 29 
A1IND O4  O4  O 0 1 N N N N N N 0.363  62.824 -19.840 -4.900 -3.746 1.217  O4  A1IND 30 
A1IND C24 C26 C 0 1 N N N N N N 3.457  63.336 -23.012 -1.401 -4.033 -0.054 C24 A1IND 31 
A1IND C25 C27 C 0 1 N N N N N N 2.922  62.415 -23.935 -0.869 -2.769 -0.556 C25 A1IND 32 
A1IND O5  O5  O 0 1 N N N N N N 1.597  60.801 -26.018 0.202  -0.570 -1.600 O5  A1IND 33 
A1IND O6  O6  O 0 1 N N N N N N 2.918  61.900 -27.508 1.666  -0.270 0.027  O6  A1IND 34 
A1IND O7  O7  O 0 1 N N N N N N -0.860 64.107 -25.663 -3.629 1.809  0.160  O7  A1IND 35 
A1IND H18 H1  H 0 1 N N N N N N -2.040 63.052 -27.002 -2.696 3.262  -0.997 H18 A1IND 36 
A1IND H19 H2  H 0 1 N N N N N N -1.313 65.975 -27.441 -2.953 4.401  1.667  H19 A1IND 37 
A1IND H20 H3  H 0 1 N N N N N N -2.308 64.979 -28.556 -3.561 5.009  0.111  H20 A1IND 38 
A1IND H14 H4  H 0 1 N N N N N N -1.816 61.402 -27.626 -1.401 2.462  -1.910 H14 A1IND 39 
A1IND H15 H5  H 0 1 N N N N N N -1.371 60.830 -29.269 0.184  1.653  -1.950 H15 A1IND 40 
A1IND H16 H6  H 0 1 N N N N N N -0.482 60.217 -27.834 -1.263 0.750  -1.442 H16 A1IND 41 
A1IND H7  H7  H 0 1 N N N N N N 5.543  64.062 -30.542 5.916  -0.413 -2.465 H7  A1IND 42 
A1IND H4  H8  H 0 1 N N N N N N 7.873  64.293 -34.560 9.568  -1.462 0.259  H4  A1IND 43 
A1IND H1  H9  H 0 1 N N N N N N 8.476  63.081 -36.478 10.111 -1.426 2.609  H1  A1IND 44 
A1IND H2  H10 H 0 1 N N N N N N 8.272  61.567 -35.533 8.995  -0.051 2.786  H2  A1IND 45 
A1IND H3  H11 H 0 1 N N N N N N 6.875  62.270 -36.416 8.388  -1.716 2.951  H3  A1IND 46 
A1IND H17 H12 H 0 1 N N N N N N 0.678  64.115 -27.974 -1.301 3.033  1.696  H17 A1IND 47 
A1IND H21 H13 H 0 1 N N N N N N -2.201 66.598 -25.346 -5.674 3.930  -0.742 H21 A1IND 48 
A1IND H22 H14 H 0 1 N N N N N N -3.676 65.762 -24.753 -6.604 2.960  0.424  H22 A1IND 49 
A1IND H23 H15 H 0 1 N N N N N N -2.559 63.701 -24.534 -4.817 1.996  -1.523 H23 A1IND 50 
A1IND H29 H16 H 0 1 N N N N N N 2.506  61.589 -21.283 -4.106 -3.441 -1.559 H29 A1IND 51 
A1IND H28 H17 H 0 1 N N N N N N 2.884  62.563 -19.821 -3.005 -2.256 -0.813 H28 A1IND 52 
A1IND H31 H18 H 0 1 N N N N N N 3.865  64.530 -19.840 -3.315 -6.248 -0.696 H31 A1IND 53 
A1IND H30 H19 H 0 1 N N N N N N 5.194  64.468 -21.046 -2.673 -6.082 0.956  H30 A1IND 54 
A1IND H32 H20 H 0 1 N N N N N N 3.812  65.589 -21.291 -4.303 -5.479 0.570  H32 A1IND 55 
A1IND H35 H21 H 0 1 N N N N N N 3.850  63.181 -25.612 0.782  -2.697 0.780  H35 A1IND 56 
A1IND H5  H22 H 0 1 N N N N N N 6.099  62.023 -33.696 6.860  -0.384 1.173  H5  A1IND 57 
A1IND H6  H23 H 0 1 N N N N N N 6.792  64.708 -32.371 8.061  -1.204 -1.627 H6  A1IND 58 
A1IND H8  H24 H 0 1 N N N N N N 4.017  62.803 -29.465 3.796  0.658  -1.887 H8  A1IND 59 
A1IND H9  H25 H 0 1 N N N N N N 2.925  60.333 -30.489 3.484  1.467  0.939  H9  A1IND 60 
A1IND H10 H26 H 0 1 N N N N N N 3.727  59.086 -28.731 2.998  3.225  -1.320 H10 A1IND 61 
A1IND H11 H27 H 0 1 N N N N N N 1.921  60.209 -28.215 1.434  1.293  -1.319 H11 A1IND 62 
A1IND H12 H28 H 0 1 N N N N N N 1.594  62.877 -29.623 1.262  2.839  0.927  H12 A1IND 63 
A1IND H13 H29 H 0 1 N N N N N N 0.837  61.326 -30.122 0.661  1.292  1.564  H13 A1IND 64 
A1IND H24 H30 H 0 1 N N N N N N -0.230 65.401 -23.768 -6.093 0.820  0.973  H24 A1IND 65 
A1IND H25 H31 H 0 1 N N N N N N -1.818 65.715 -22.989 -6.668 0.709  -0.703 H25 A1IND 66 
A1IND H36 H32 H 0 1 N N N N N N -1.723 63.324 -22.001 -4.265 -0.658 -1.014 H36 A1IND 67 
A1IND H27 H34 H 0 1 N N N N N N 1.243  63.665 -22.947 -6.084 -1.468 1.295  H27 A1IND 68 
A1IND H33 H36 H 0 1 N N N N N N 4.090  64.074 -23.482 -0.750 -4.782 0.365  H33 A1IND 69 
A1IND H34 H37 H 0 1 N N N N N N 2.310  61.612 -23.550 -1.362 -2.302 -1.396 H34 A1IND 70 
# 
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 
A1IND C1  C2  SING N N 1  
A1IND C2  C3  DOUB N E 2  
A1IND C3  C4  SING N N 3  
A1IND C4  C5  DOUB N Z 4  
A1IND O1  C6  DOUB N N 5  
A1IND C5  C6  SING N N 6  
A1IND C6  N1  SING N N 7  
A1IND N1  C7  SING N N 8  
A1IND C7  O2  SING N N 9  
A1IND C7  C8  SING N N 10 
A1IND C9  C8  SING N N 11 
A1IND C9  C10 SING N N 12 
A1IND C8  O6  SING N N 13 
A1IND C10 C11 SING N N 14 
A1IND C10 C12 DOUB N E 15 
A1IND C12 C13 SING N N 16 
A1IND C14 C13 SING N N 17 
A1IND C14 O3  SING N N 18 
A1IND O6  C27 SING N N 19 
A1IND C13 O7  SING N N 20 
A1IND O3  C15 SING N N 21 
A1IND C27 O5  DOUB N N 22 
A1IND C27 C26 SING N N 23 
A1IND O7  C16 SING N N 24 
A1IND C15 C16 SING N N 25 
A1IND C26 C25 DOUB N E 26 
A1IND C16 C17 SING N N 27 
A1IND C25 C24 SING N N 28 
A1IND C17 C18 SING N N 29 
A1IND C24 C22 DOUB N Z 30 
A1IND C18 C19 DOUB N E 31 
A1IND C19 C20 SING N N 32 
A1IND C22 C23 SING N N 33 
A1IND C22 C21 SING N N 34 
A1IND C21 C20 SING N N 35 
A1IND C20 O4  DOUB N N 36 
A1IND C13 H18 SING N N 37 
A1IND C14 H19 SING N N 38 
A1IND C14 H20 SING N N 39 
A1IND C11 H14 SING N N 40 
A1IND C11 H15 SING N N 41 
A1IND C11 H16 SING N N 42 
A1IND C5  H7  SING N N 43 
A1IND C2  H4  SING N N 44 
A1IND C1  H1  SING N N 45 
A1IND C1  H2  SING N N 46 
A1IND C1  H3  SING N N 47 
A1IND C12 H17 SING N N 48 
A1IND C15 H21 SING N N 49 
A1IND C15 H22 SING N N 50 
A1IND C16 H23 SING N N 51 
A1IND C21 H29 SING N N 52 
A1IND C21 H28 SING N N 53 
A1IND C23 H31 SING N N 54 
A1IND C23 H30 SING N N 55 
A1IND C23 H32 SING N N 56 
A1IND C26 H35 SING N N 57 
A1IND C3  H5  SING N N 58 
A1IND C4  H6  SING N N 59 
A1IND N1  H8  SING N N 60 
A1IND C7  H9  SING N N 61 
A1IND O2  H10 SING N N 62 
A1IND C8  H11 SING N N 63 
A1IND C9  H12 SING N N 64 
A1IND C9  H13 SING N N 65 
A1IND C17 H24 SING N N 66 
A1IND C17 H25 SING N N 67 
A1IND C18 H36 SING N N 68 
A1IND C19 H27 SING N N 69 
A1IND C24 H33 SING N N 70 
A1IND C25 H34 SING N N 71 
# 
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 
A1IND InChI            InChI                1.06  "InChI=1S/C27H35NO7/c1-4-5-6-12-25(30)28-27(32)24-16-20(3)15-23-18-33-17-22(34-23)11-8-10-21(29)14-19(2)9-7-13-26(31)35-24/h4-10,12-13,15,22-24,27,32H,11,14,16-18H2,1-3H3,(H,28,30)/b5-4+,10-8+,12-6-,13-7+,19-9-,20-15+/t22-,23+,24-,27-/m0/s1" 
A1IND InChIKey         InChI                1.06  NOKRNQYEWWLQEJ-KHFBQCEVSA-N                                                                                                                                                                                                                       
A1IND SMILES_CANONICAL CACTVS               3.385 "C\C=C\C=C/C(=O)N[C@@H](O)[C@@H]1CC(=C/[C@@H]2COC[C@H](C\C=C\C(=O)C\C(=C/C=C/C(=O)O1)C)O2)/C"                                                                                                                                                     
A1IND SMILES           CACTVS               3.385 "CC=CC=CC(=O)N[CH](O)[CH]1CC(=C[CH]2COC[CH](CC=CC(=O)CC(=CC=CC(=O)O1)C)O2)C"                                                                                                                                                                      
A1IND SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C=C/C=C\C(=O)N[C@H]([C@@H]1C/C(=C/[C@@H]2COC[C@@H](O2)CC=CC(=O)C/C(=C\C=C\C(=O)O1)/C)/C)O"                                                                                                                                                     
A1IND SMILES           "OpenEye OEToolkits" 2.0.7 "CC=CC=CC(=O)NC(C1CC(=CC2COCC(O2)CC=CC(=O)CC(=CC=CC(=O)O1)C)C)O"                                                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IND 
_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        "(2~{Z},4~{E})-~{N}-[(~{S})-[(1~{R},2~{E},5~{S},8~{E},10~{Z},17~{S})-3,11-dimethyl-7,13-bis(oxidanylidene)-6,19,21-trioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-oxidanyl-methyl]hexa-2,4-dienamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IND "Create component" 2024-09-04 PDBE 
A1IND "Modify name"      2024-09-11 PDBE 
A1IND "Modify PCM"       2024-09-27 PDBE 
A1IND "Initial release"  2025-09-17 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IND 
_pdbx_chem_comp_synonyms.name         "(2~{Z},4~{E})-~{N}-[(~{S})-[(1~{R},2~{E},5~{S},8~{E},10~{Z},17~{S})-3,11-dimethyl-7,13-bis(oxidanylidene)-6,19,21-trioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-oxidanyl-methyl]hexa-2,4-dienamide" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IND 
_pdbx_chem_comp_pcm.modified_residue_id                HIS 
_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               C18 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NE2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
