data_I1A
# 
_chem_comp.id                                    I1A 
_chem_comp.name                                  "dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enyl-propanedioate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H29 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-30 
_chem_comp.pdbx_modified_date                    2022-09-23 
_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                        415.479 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I1A 
_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        7XUQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.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 
I1A C01 C1  C 0 1 Y N N -2.877 12.661 -12.055 -0.246 4.082  -0.160 C01 I1A 1  
I1A C02 C2  C 0 1 Y N N -2.213 12.426 -10.753 -1.566 3.952  -0.567 C02 I1A 2  
I1A C03 C3  C 0 1 Y N N -1.880 13.580 -9.861  -2.196 2.726  -0.529 C03 I1A 3  
I1A C04 C4  C 0 1 Y N N -2.223 15.037 -10.317 -1.503 1.608  -0.079 C04 I1A 4  
I1A C05 C5  C 0 1 Y N N -2.841 15.260 -11.536 -0.166 1.745  0.332  C05 I1A 5  
I1A C06 C6  C 0 1 Y N N -3.206 14.061 -12.476 0.454  2.994  0.280  C06 I1A 6  
I1A C08 C7  C 0 1 Y N N -2.501 17.231 -10.532 -0.767 -0.421 0.568  C08 I1A 7  
I1A C09 C8  C 0 1 Y N N -3.024 16.604 -11.672 0.273  0.407  0.743  C09 I1A 8  
I1A C10 C9  C 0 1 N N N -2.497 18.738 -10.252 -0.757 -1.898 0.868  C10 I1A 9  
I1A C11 C10 C 0 1 N N N -3.686 17.279 -12.880 1.637  0.033  1.264  C11 I1A 10 
I1A C12 C11 C 0 1 N N N -5.221 17.419 -12.712 2.569  -0.259 0.087  C12 I1A 11 
I1A C13 C12 C 0 1 N N N -5.912 16.159 -12.160 2.771  1.017  -0.733 C13 I1A 12 
I1A C14 C13 C 0 1 N N N -6.154 15.130 -13.268 3.512  2.034  0.096  C14 I1A 13 
I1A C15 C14 C 0 1 N N N -6.537 13.901 -12.987 4.620  2.567  -0.357 C15 I1A 14 
I1A C16 C15 C 0 1 N N N -1.403 16.408 -8.381  -3.048 -0.255 -0.212 C16 I1A 15 
I1A C19 C16 C 0 1 N N N -0.995 15.412 -6.159  -5.278 -0.889 0.353  C19 I1A 16 
I1A C20 C17 C 0 1 N N N -1.707 16.483 -5.331  -5.882 -0.091 -0.805 C20 I1A 17 
I1A C21 C18 C 0 1 N N N -1.244 14.077 -5.471  -6.233 -0.855 1.548  C21 I1A 18 
I1A C22 C19 C 0 1 N N N 0.513  15.668 -6.138  -5.061 -2.339 -0.086 C22 I1A 19 
I1A C23 C20 C 0 1 N N N -5.564 18.546 -11.749 3.900  -0.738 0.608  C23 I1A 20 
I1A C26 C21 C 0 1 N N N -6.194 20.721 -12.403 6.137  -1.509 0.321  C26 I1A 21 
I1A C27 C22 C 0 1 N N N -5.785 17.902 -14.051 1.959  -1.326 -0.785 C27 I1A 22 
I1A C30 C23 C 0 1 N N N -7.617 18.871 -15.216 1.338  -3.579 -1.253 C30 I1A 23 
I1A N07 N1  N 0 1 Y N N -2.009 16.247 -9.699  -1.843 0.277  0.076  N07 I1A 24 
I1A O17 O1  O 0 1 N N N -1.495 15.313 -7.484  -4.005 -0.303 0.733  O17 I1A 25 
I1A O18 O2  O 0 1 N N N -0.891 17.443 -8.085  -3.269 -0.692 -1.323 O18 I1A 26 
I1A O24 O3  O 0 1 N N N -6.189 18.312 -10.767 4.084  -0.835 1.798  O24 I1A 27 
I1A O25 O4  O 0 1 N N N -5.148 19.847 -12.063 4.882  -1.056 -0.251 O25 I1A 28 
I1A O28 O5  O 0 1 N N N -5.031 18.277 -14.887 1.589  -1.053 -1.903 O28 I1A 29 
I1A O29 O6  O 0 1 N N N -7.173 17.948 -14.257 1.825  -2.578 -0.321 O29 I1A 30 
I1A H1  H1  H 0 1 N N N -3.123 11.828 -12.698 0.233  5.049  -0.196 H1  I1A 31 
I1A H2  H2  H 0 1 N N N -1.969 11.420 -10.446 -2.106 4.820  -0.917 H2  I1A 32 
I1A H3  H3  H 0 1 N N N -1.405 13.408 -8.906  -3.224 2.635  -0.846 H3  I1A 33 
I1A H4  H4  H 0 1 N N N -3.692 14.243 -13.423 1.482  3.102  0.596  H4  I1A 34 
I1A H5  H5  H 0 1 N N N -3.421 19.016 -9.724  -0.499 -2.451 -0.036 H5  I1A 35 
I1A H6  H6  H 0 1 N N N -1.628 18.993 -9.628  -0.019 -2.107 1.643  H6  I1A 36 
I1A H7  H7  H 0 1 N N N -2.439 19.287 -11.203 -1.744 -2.206 1.213  H7  I1A 37 
I1A H8  H8  H 0 1 N N N -3.483 16.676 -13.777 2.040  0.858  1.851  H8  I1A 38 
I1A H9  H9  H 0 1 N N N -3.252 18.282 -13.006 1.555  -0.854 1.892  H9  I1A 39 
I1A H10 H10 H 0 1 N N N -6.878 16.444 -11.718 3.350  0.786  -1.627 H10 I1A 40 
I1A H11 H11 H 0 1 N N N -5.273 15.709 -11.386 1.801  1.420  -1.022 H11 I1A 41 
I1A H12 H12 H 0 1 N N N -6.008 15.417 -14.299 3.129  2.325  1.063  H12 I1A 42 
I1A H13 H13 H 0 1 N N N -6.702 13.191 -13.784 5.002  2.277  -1.324 H13 I1A 43 
I1A H14 H14 H 0 1 N N N -6.686 13.603 -11.960 5.150  3.296  0.237  H14 I1A 44 
I1A H15 H15 H 0 1 N N N -1.277 16.511 -4.319  -6.837 -0.532 -1.090 H15 I1A 45 
I1A H16 H16 H 0 1 N N N -1.578 17.464 -5.812  -6.037 0.941  -0.492 H16 I1A 46 
I1A H17 H17 H 0 1 N N N -2.779 16.244 -5.267  -5.202 -0.115 -1.656 H17 I1A 47 
I1A H18 H18 H 0 1 N N N -0.867 14.120 -4.439  -5.802 -1.424 2.373  H18 I1A 48 
I1A H19 H19 H 0 1 N N N -2.324 13.867 -5.458  -6.387 0.177  1.860  H19 I1A 49 
I1A H20 H20 H 0 1 N N N -0.722 13.279 -6.019  -7.188 -1.296 1.263  H20 I1A 50 
I1A H21 H21 H 0 1 N N N 0.859  15.738 -5.096  -6.016 -2.779 -0.371 H21 I1A 51 
I1A H22 H22 H 0 1 N N N 1.032  14.840 -6.642  -4.381 -2.363 -0.937 H22 I1A 52 
I1A H23 H23 H 0 1 N N N 0.732  16.611 -6.661  -4.630 -2.907 0.739  H23 I1A 53 
I1A H24 H24 H 0 1 N N N -5.782 21.715 -12.634 6.842  -1.732 -0.480 H24 I1A 54 
I1A H25 H25 H 0 1 N N N -6.726 20.331 -13.284 6.548  -0.728 0.960  H25 I1A 55 
I1A H26 H26 H 0 1 N N N -6.894 20.801 -11.558 5.963  -2.408 0.913  H26 I1A 56 
I1A H27 H27 H 0 1 N N N -8.713 18.821 -15.294 1.191  -4.523 -0.729 H27 I1A 57 
I1A H28 H28 H 0 1 N N N -7.317 19.885 -14.915 0.391  -3.248 -1.680 H28 I1A 58 
I1A H29 H29 H 0 1 N N N -7.169 18.630 -16.191 2.068  -3.716 -2.052 H29 I1A 59 
# 
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 
I1A C30 O29 SING N N 1  
I1A O28 C27 DOUB N N 2  
I1A O29 C27 SING N N 3  
I1A C27 C12 SING N N 4  
I1A C14 C15 DOUB N N 5  
I1A C14 C13 SING N N 6  
I1A C11 C12 SING N N 7  
I1A C11 C09 SING N N 8  
I1A C12 C13 SING N N 9  
I1A C12 C23 SING N N 10 
I1A C06 C01 DOUB Y N 11 
I1A C06 C05 SING Y N 12 
I1A C26 O25 SING N N 13 
I1A O25 C23 SING N N 14 
I1A C01 C02 SING Y N 15 
I1A C23 O24 DOUB N N 16 
I1A C09 C05 SING Y N 17 
I1A C09 C08 DOUB Y N 18 
I1A C05 C04 DOUB Y N 19 
I1A C02 C03 DOUB Y N 20 
I1A C08 C10 SING N N 21 
I1A C08 N07 SING Y N 22 
I1A C04 C03 SING Y N 23 
I1A C04 N07 SING Y N 24 
I1A N07 C16 SING N N 25 
I1A C16 O18 DOUB N N 26 
I1A C16 O17 SING N N 27 
I1A O17 C19 SING N N 28 
I1A C19 C22 SING N N 29 
I1A C19 C21 SING N N 30 
I1A C19 C20 SING N N 31 
I1A C01 H1  SING N N 32 
I1A C02 H2  SING N N 33 
I1A C03 H3  SING N N 34 
I1A C06 H4  SING N N 35 
I1A C10 H5  SING N N 36 
I1A C10 H6  SING N N 37 
I1A C10 H7  SING N N 38 
I1A C11 H8  SING N N 39 
I1A C11 H9  SING N N 40 
I1A C13 H10 SING N N 41 
I1A C13 H11 SING N N 42 
I1A C14 H12 SING N N 43 
I1A C15 H13 SING N N 44 
I1A C15 H14 SING N N 45 
I1A C20 H15 SING N N 46 
I1A C20 H16 SING N N 47 
I1A C20 H17 SING N N 48 
I1A C21 H18 SING N N 49 
I1A C21 H19 SING N N 50 
I1A C21 H20 SING N N 51 
I1A C22 H21 SING N N 52 
I1A C22 H22 SING N N 53 
I1A C22 H23 SING N N 54 
I1A C26 H24 SING N N 55 
I1A C26 H25 SING N N 56 
I1A C26 H26 SING N N 57 
I1A C30 H27 SING N N 58 
I1A C30 H28 SING N N 59 
I1A C30 H29 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 
I1A InChI            InChI                1.03  "InChI=1S/C23H29NO6/c1-8-13-23(19(25)28-6,20(26)29-7)14-17-15(2)24(21(27)30-22(3,4)5)18-12-10-9-11-16(17)18/h8-12H,1,13-14H2,2-7H3" 
I1A InChIKey         InChI                1.03  VQJBZVFHBQAIGG-UHFFFAOYSA-N                                                                                                         
I1A SMILES_CANONICAL CACTVS               3.385 "COC(=O)C(CC=C)(Cc1c(C)n(C(=O)OC(C)(C)C)c2ccccc12)C(=O)OC"                                                                          
I1A SMILES           CACTVS               3.385 "COC(=O)C(CC=C)(Cc1c(C)n(C(=O)OC(C)(C)C)c2ccccc12)C(=O)OC"                                                                          
I1A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c2ccccc2n1C(=O)OC(C)(C)C)CC(CC=C)(C(=O)OC)C(=O)OC"                                                                            
I1A SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c2ccccc2n1C(=O)OC(C)(C)C)CC(CC=C)(C(=O)OC)C(=O)OC"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           I1A 
_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        "dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enyl-propanedioate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
I1A "Create component" 2022-05-30 PDBJ 
I1A "Initial release"  2022-09-28 RCSB 
# 
