data_A1EIM
# 
_chem_comp.id                                    A1EIM 
_chem_comp.name                                  "methyl (4aS,6aR,6bS,8aR,12aS,14aS,14bS}-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-bis(oxidanylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H43 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "methyl (4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-27 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        505.688 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EIM 
_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        9L00 
_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 
A1EIM C10 C1  C 0 1 N N N N N N 125.162 126.813 111.948 -1.717 -0.814 -1.878 C10 A1EIM 1  
A1EIM C13 C2  C 0 1 N N N N N N 126.912 126.997 109.748 0.705  -1.638 -2.247 C13 A1EIM 2  
A1EIM C15 C3  C 0 1 N N N N N N 125.132 124.725 108.284 0.658  1.026  0.117  C15 A1EIM 3  
A1EIM C20 C4  C 0 1 N N R N N N 124.857 128.103 106.564 3.278  -1.118 0.236  C20 A1EIM 4  
A1EIM C21 C5  C 0 1 N N N N N N 125.313 128.931 107.742 2.672  -2.436 -0.223 C21 A1EIM 5  
A1EIM C22 C6  C 0 1 N N N N N N 124.904 128.318 109.066 1.149  -2.434 0.000  C22 A1EIM 6  
A1EIM C24 C7  C 0 1 N N N N N N 123.747 129.908 105.112 5.118  -2.032 1.635  C24 A1EIM 7  
A1EIM C26 C8  C 0 1 N N N N N N 125.149 128.070 103.971 5.341  0.212  0.646  C26 A1EIM 8  
A1EIM C28 C9  C 0 1 N N N N N N 124.985 126.577 104.170 4.497  1.404  0.501  C28 A1EIM 9  
A1EIM C01 C10 C 0 1 N N N N N N 126.489 124.320 113.454 -3.036 1.676  -1.088 C01 A1EIM 10 
A1EIM C03 C11 C 0 1 N N N N N N 128.072 124.811 115.060 -2.618 4.004  -0.790 C03 A1EIM 11 
A1EIM C05 C12 C 0 1 N N S N N N 125.113 124.424 112.851 -3.569 0.329  -0.632 C05 A1EIM 12 
A1EIM C06 C13 C 0 1 N N S N N N 125.310 124.033 111.357 -2.944 -0.069 0.689  C06 A1EIM 13 
A1EIM C07 C14 C 0 1 N N S N N N 124.258 124.825 110.679 -1.448 -0.362 0.583  C07 A1EIM 14 
A1EIM C08 C15 C 0 1 N N R N N N 124.509 126.330 110.627 -1.017 -1.225 -0.582 C08 A1EIM 15 
A1EIM C09 C16 C 0 1 N N N N N N 123.022 126.665 110.660 -1.469 -2.676 -0.299 C09 A1EIM 16 
A1EIM C11 C17 C 0 1 N N N N N N 124.785 125.919 113.088 -3.234 -0.706 -1.699 C11 A1EIM 17 
A1EIM C12 C18 C 0 1 N N S N N N 125.408 126.887 109.357 0.496  -1.285 -0.772 C12 A1EIM 18 
A1EIM C14 C19 C 0 1 N N N N N N 125.538 125.991 108.064 1.235  -0.024 -0.455 C14 A1EIM 19 
A1EIM C16 C20 C 0 1 N N N N N N 124.116 124.365 109.262 -0.709 0.953  0.628  C16 A1EIM 20 
A1EIM C18 C21 C 0 1 N N S N N N 125.596 126.730 106.617 2.749  0.036  -0.608 C18 A1EIM 21 
A1EIM C19 C22 C 0 1 N N N N N N 127.121 126.824 106.366 3.188  -0.033 -2.064 C19 A1EIM 22 
A1EIM C23 C23 C 0 1 N N N N N N 124.983 128.968 105.229 4.784  -1.171 0.392  C23 A1EIM 23 
A1EIM C25 C24 C 0 1 N N N N N N 126.171 129.959 105.148 5.481  -1.811 -0.810 C25 A1EIM 24 
A1EIM C29 C25 C 0 1 N N N N N N 124.339 125.961 103.009 4.975  2.670  0.981  C29 A1EIM 25 
A1EIM C31 C26 C 0 1 N N N N N N 125.127 126.044 105.353 3.283  1.340  -0.075 C31 A1EIM 26 
A1EIM C32 C27 C 0 1 N N N N N N 125.155 122.544 110.877 -3.670 -1.216 1.375  C32 A1EIM 27 
A1EIM C33 C28 C 0 1 N N N N N N 124.272 121.578 111.741 -5.165 -0.930 1.529  C33 A1EIM 28 
A1EIM C34 C29 C 0 1 N N N N N N 122.766 121.479 111.314 -5.842 -2.161 2.149  C34 A1EIM 29 
A1EIM C35 C30 C 0 1 N N N N N N 124.936 120.188 111.565 -5.396 0.272  2.439  C35 A1EIM 30 
A1EIM C36 C31 C 0 1 N N N N N N 124.359 122.099 113.201 -5.761 -0.685 0.144  C36 A1EIM 31 
A1EIM C37 C32 C 0 1 N N N N N N 123.999 123.558 113.438 -5.086 0.499  -0.528 C37 A1EIM 32 
A1EIM N30 N1  N 0 1 N N N N N N 123.831 125.476 102.100 5.354  3.671  1.361  N30 A1EIM 33 
A1EIM O02 O1  O 0 1 N N N N N N 126.846 125.169 114.450 -3.151 2.749  -0.290 O02 A1EIM 34 
A1EIM O04 O2  O 0 1 N N N N N N 127.300 123.478 113.077 -2.507 1.782  -2.169 O04 A1EIM 35 
A1EIM O17 O3  O 0 1 N N N N N N 123.105 123.730 108.972 -1.226 1.948  1.126  O17 A1EIM 36 
A1EIM O27 O4  O 0 1 N N N N N N 125.407 128.588 102.903 6.512  0.338  0.973  O27 A1EIM 37 
A1EIM H1  H1  H 0 1 N N N N N N 126.256 126.807 111.832 -1.312 0.112  -2.261 H1  A1EIM 38 
A1EIM H2  H2  H 0 1 N N N N N N 124.822 127.836 112.165 -1.605 -1.603 -2.640 H2  A1EIM 39 
A1EIM H3  H3  H 0 1 N N N N N N 127.011 127.607 110.658 0.084  -2.495 -2.507 H3  A1EIM 40 
A1EIM H4  H4  H 0 1 N N N N N N 127.316 125.991 109.936 0.428  -0.786 -2.867 H4  A1EIM 41 
A1EIM H5  H5  H 0 1 N N N N N N 127.471 127.470 108.927 1.754  -1.884 -2.416 H5  A1EIM 42 
A1EIM H6  H6  H 0 1 N N N N N N 125.585 123.935 107.703 1.182  1.971  0.203  H6  A1EIM 43 
A1EIM H8  H8  H 0 1 N N N N N N 123.786 127.895 106.702 2.869  -0.948 1.263  H8  A1EIM 44 
A1EIM H9  H9  H 0 1 N N N N N N 126.410 129.013 107.714 2.901  -2.636 -1.263 H9  A1EIM 45 
A1EIM H10 H10 H 0 1 N N N N N N 124.868 129.934 107.663 3.091  -3.255 0.376  H10 A1EIM 46 
A1EIM H11 H11 H 0 1 N N N N N N 125.281 128.972 109.866 0.800  -3.401 -0.368 H11 A1EIM 47 
A1EIM H12 H12 H 0 1 N N N N N N 123.805 128.296 109.097 0.943  -2.331 1.062  H12 A1EIM 48 
A1EIM H13 H13 H 0 1 N N N N N N 123.667 130.524 106.020 4.659  -1.589 2.518  H13 A1EIM 49 
A1EIM H14 H14 H 0 1 N N N N N N 123.865 130.562 104.235 4.732  -3.041 1.492  H14 A1EIM 50 
A1EIM H15 H15 H 0 1 N N N N N N 122.836 129.303 104.998 6.199  -2.072 1.769  H15 A1EIM 51 
A1EIM H16 H16 H 0 1 N N N N N N 128.310 125.531 115.857 -1.551 3.895  -0.981 H16 A1EIM 52 
A1EIM H17 H17 H 0 1 N N N N N N 127.986 123.803 115.491 -3.128 4.272  -1.716 H17 A1EIM 53 
A1EIM H18 H18 H 0 1 N N N N N N 128.873 124.820 114.306 -2.776 4.787  -0.049 H18 A1EIM 54 
A1EIM H19 H19 H 0 1 N N N N N N 126.298 124.394 111.035 -3.024 0.814  1.363  H19 A1EIM 55 
A1EIM H20 H20 H 0 1 N N N N N N 123.302 124.656 111.197 -1.177 -0.912 1.512  H20 A1EIM 56 
A1EIM H21 H21 H 0 1 N N N N N N 122.567 126.227 111.560 -2.557 -2.731 -0.331 H21 A1EIM 57 
A1EIM H22 H22 H 0 1 N N N N N N 122.893 127.757 110.679 -1.050 -3.341 -1.054 H22 A1EIM 58 
A1EIM H23 H23 H 0 1 N N N N N N 122.534 126.253 109.765 -1.119 -2.980 0.687  H23 A1EIM 59 
A1EIM H24 H24 H 0 1 N N N N N N 125.327 126.254 113.984 -3.674 -0.390 -2.654 H24 A1EIM 60 
A1EIM H25 H25 H 0 1 N N N N N N 123.702 126.013 113.258 -3.655 -1.673 -1.435 H25 A1EIM 61 
A1EIM H27 H27 H 0 1 N N N N N N 127.605 127.313 107.224 3.106  -1.060 -2.420 H27 A1EIM 62 
A1EIM H28 H28 H 0 1 N N N N N N 127.535 125.813 106.240 2.549  0.613  -2.667 H28 A1EIM 63 
A1EIM H29 H29 H 0 1 N N N N N N 127.307 127.413 105.456 4.223  0.299  -2.147 H29 A1EIM 64 
A1EIM H30 H30 H 0 1 N N N N N N 126.137 130.644 106.008 5.048  -2.793 -1.001 H30 A1EIM 65 
A1EIM H31 H31 H 0 1 N N N N N N 127.117 129.399 105.163 5.347  -1.179 -1.688 H31 A1EIM 66 
A1EIM H32 H32 H 0 1 N N N N N N 126.102 130.538 104.215 6.545  -1.918 -0.599 H32 A1EIM 67 
A1EIM H33 H33 H 0 1 N N N N N N 124.882 124.996 105.439 2.719  2.245  -0.197 H33 A1EIM 68 
A1EIM H34 H34 H 0 1 N N N N N N 124.719 122.570 109.867 -3.585 -2.136 0.795  H34 A1EIM 69 
A1EIM H35 H35 H 0 1 N N N N N N 126.164 122.109 110.830 -3.237 -1.386 2.365  H35 A1EIM 70 
A1EIM H36 H36 H 0 1 N N N N N N 122.240 120.780 111.981 -5.402 -2.365 3.125  H36 A1EIM 71 
A1EIM H37 H37 H 0 1 N N N N N N 122.299 122.473 111.384 -6.909 -1.970 2.263  H37 A1EIM 72 
A1EIM H38 H38 H 0 1 N N N N N N 122.702 121.115 110.278 -5.696 -3.023 1.497  H38 A1EIM 73 
A1EIM H39 H39 H 0 1 N N N N N N 124.377 119.438 112.143 -4.913 1.150  2.011  H39 A1EIM 74 
A1EIM H40 H40 H 0 1 N N N N N N 124.929 119.910 110.501 -6.466 0.456  2.533  H40 A1EIM 75 
A1EIM H41 H41 H 0 1 N N N N N N 125.974 120.229 111.926 -4.974 0.069  3.423  H41 A1EIM 76 
A1EIM H42 H42 H 0 1 N N N N N N 123.680 121.486 113.813 -5.629 -1.582 -0.468 H42 A1EIM 77 
A1EIM H43 H43 H 0 1 N N N N N N 125.394 121.953 113.544 -6.833 -0.491 0.244  H43 A1EIM 78 
A1EIM H44 H44 H 0 1 N N N N N N 123.908 123.749 114.518 -5.308 1.422  0.011  H44 A1EIM 79 
A1EIM H45 H45 H 0 1 N N N N N N 123.045 123.792 112.943 -5.490 0.609  -1.544 H45 A1EIM 80 
# 
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 
A1EIM N30 C29 TRIP N N 1  
A1EIM O27 C26 DOUB N N 2  
A1EIM C29 C28 SING N N 3  
A1EIM C26 C28 SING N N 4  
A1EIM C26 C23 SING N N 5  
A1EIM C28 C31 DOUB N N 6  
A1EIM C24 C23 SING N N 7  
A1EIM C25 C23 SING N N 8  
A1EIM C23 C20 SING N N 9  
A1EIM C31 C18 SING N N 10 
A1EIM C19 C18 SING N N 11 
A1EIM C20 C18 SING N N 12 
A1EIM C20 C21 SING N N 13 
A1EIM C18 C14 SING N N 14 
A1EIM C21 C22 SING N N 15 
A1EIM C14 C15 DOUB N N 16 
A1EIM C14 C12 SING N N 17 
A1EIM C15 C16 SING N N 18 
A1EIM O17 C16 DOUB N N 19 
A1EIM C22 C12 SING N N 20 
A1EIM C16 C07 SING N N 21 
A1EIM C12 C13 SING N N 22 
A1EIM C12 C08 SING N N 23 
A1EIM C08 C09 SING N N 24 
A1EIM C08 C07 SING N N 25 
A1EIM C08 C10 SING N N 26 
A1EIM C07 C06 SING N N 27 
A1EIM C32 C06 SING N N 28 
A1EIM C32 C33 SING N N 29 
A1EIM C34 C33 SING N N 30 
A1EIM C06 C05 SING N N 31 
A1EIM C35 C33 SING N N 32 
A1EIM C33 C36 SING N N 33 
A1EIM C10 C11 SING N N 34 
A1EIM C05 C11 SING N N 35 
A1EIM C05 C37 SING N N 36 
A1EIM C05 C01 SING N N 37 
A1EIM O04 C01 DOUB N N 38 
A1EIM C36 C37 SING N N 39 
A1EIM C01 O02 SING N N 40 
A1EIM O02 C03 SING N N 41 
A1EIM C10 H1  SING N N 42 
A1EIM C10 H2  SING N N 43 
A1EIM C13 H3  SING N N 44 
A1EIM C13 H4  SING N N 45 
A1EIM C13 H5  SING N N 46 
A1EIM C15 H6  SING N N 47 
A1EIM C20 H8  SING N N 48 
A1EIM C21 H9  SING N N 49 
A1EIM C21 H10 SING N N 50 
A1EIM C22 H11 SING N N 51 
A1EIM C22 H12 SING N N 52 
A1EIM C24 H13 SING N N 53 
A1EIM C24 H14 SING N N 54 
A1EIM C24 H15 SING N N 55 
A1EIM C03 H16 SING N N 56 
A1EIM C03 H17 SING N N 57 
A1EIM C03 H18 SING N N 58 
A1EIM C06 H19 SING N N 59 
A1EIM C07 H20 SING N N 60 
A1EIM C09 H21 SING N N 61 
A1EIM C09 H22 SING N N 62 
A1EIM C09 H23 SING N N 63 
A1EIM C11 H24 SING N N 64 
A1EIM C11 H25 SING N N 65 
A1EIM C19 H27 SING N N 66 
A1EIM C19 H28 SING N N 67 
A1EIM C19 H29 SING N N 68 
A1EIM C25 H30 SING N N 69 
A1EIM C25 H31 SING N N 70 
A1EIM C25 H32 SING N N 71 
A1EIM C31 H33 SING N N 72 
A1EIM C32 H34 SING N N 73 
A1EIM C32 H35 SING N N 74 
A1EIM C34 H36 SING N N 75 
A1EIM C34 H37 SING N N 76 
A1EIM C34 H38 SING N N 77 
A1EIM C35 H39 SING N N 78 
A1EIM C35 H40 SING N N 79 
A1EIM C35 H41 SING N N 80 
A1EIM C36 H42 SING N N 81 
A1EIM C36 H43 SING N N 82 
A1EIM C37 H44 SING N N 83 
A1EIM C37 H45 SING N N 84 
# 
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 
A1EIM InChI            InChI                1.06  "InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24+,29-,30+,31+,32-/m0/s1" 
A1EIM InChIKey         InChI                1.06  WPTTVJLTNAWYAO-IIHRHBSVSA-N                                                                                                                                                                                    
A1EIM SMILES_CANONICAL CACTVS               3.385 "COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@@H]3C(=O)C=C4[C@@](C)(CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C#N)[C@]3(C)CC2"                                                                                                        
A1EIM SMILES           CACTVS               3.385 "COC(=O)[C]12CCC(C)(C)C[CH]1[CH]3C(=O)C=C4[C](C)(CC[CH]5C(C)(C)C(=O)C(=C[C]45C)C#N)[C]3(C)CC2"                                                                                                                 
A1EIM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@]12CC[C@]3(CCC(C[C@H]3[C@@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)OC"                                                                                                        
A1EIM SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)OC)C"                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1EIM 
_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        "methyl (4~{a}~{S},6~{a}~{R},6~{b}~{S},8~{a}~{R},12~{a}~{S},14~{a}~{S},14~{b}~{S})-11-cyano-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10,14-bis(oxidanylidene)-1,3,4,5,6,7,8,8~{a},14~{a},14~{b}-decahydropicene-4~{a}-carboxylate" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EIM 
_pdbx_chem_comp_synonyms.name         "methyl (4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate" 
_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 
A1EIM "Create component"   2024-12-27 PDBC 
A1EIM "Modify coordinates" 2025-04-23 PDBC 
A1EIM "Modify synonyms"    2025-04-23 PDBC 
A1EIM "Initial release"    2025-09-24 RCSB 
# 
