data_A1LU1
# 
_chem_comp.id                                    A1LU1 
_chem_comp.name                                  Metenolone 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H30 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DB13710 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-14 
_chem_comp.pdbx_modified_date                    2025-11-12 
_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                        302.451 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LU1 
_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        8X9U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1LU1 O1  O1  O 0 1 N N N N N N 98.498 95.621 59.933 -5.066 -1.148 -0.221 O1  A1LU1 1  
A1LU1 O2  O2  O 0 1 N N N N N N 94.010 88.889 52.260 5.314  0.355  -1.170 O2  A1LU1 2  
A1LU1 C1  C1  C 0 1 N N R N N N 96.486 93.765 55.791 -0.663 0.880  0.241  C1  A1LU1 3  
A1LU1 C2  C2  C 0 1 N N S N N N 96.479 94.628 57.061 -2.016 0.822  -0.470 C2  A1LU1 4  
A1LU1 C3  C3  C 0 1 N N S N N N 96.355 92.247 56.199 0.201  -0.265 -0.294 C3  A1LU1 5  
A1LU1 C4  C4  C 0 1 N N S N N N 97.668 94.329 57.989 -2.713 -0.490 -0.128 C4  A1LU1 6  
A1LU1 C5  C5  C 0 1 N N S N N N 96.239 91.277 54.932 1.575  -0.221 0.374  C5  A1LU1 7  
A1LU1 C6  C6  C 0 1 N N N N N N 97.500 91.917 57.211 -0.494 -1.613 -0.180 C6  A1LU1 8  
A1LU1 C7  C7  C 0 1 N N N N N N 97.561 92.866 58.425 -1.908 -1.619 -0.763 C7  A1LU1 9  
A1LU1 C8  C8  C 0 1 N N S N N N 95.135 91.879 53.979 2.200  1.120  -0.029 C8  A1LU1 10 
A1LU1 C9  C9  C 0 1 N N N N N N 95.387 94.213 54.832 -0.007 2.233  -0.065 C9  A1LU1 11 
A1LU1 C10 C10 C 0 1 N N N N N N 96.501 96.150 56.943 -3.049 1.871  -0.064 C10 A1LU1 12 
A1LU1 C11 C11 C 0 1 N N S N N N 97.385 95.358 59.100 -4.105 -0.233 -0.748 C11 A1LU1 13 
A1LU1 C12 C12 C 0 1 N N N N N N 95.364 93.339 53.593 1.403  2.290  0.527  C12 A1LU1 14 
A1LU1 C13 C13 C 0 1 N N N N N N 96.960 96.625 58.333 -4.404 1.201  -0.287 C13 A1LU1 15 
A1LU1 C14 C14 C 0 1 N N N N N N 99.064 94.584 57.366 -2.862 -0.702 1.377  C14 A1LU1 16 
A1LU1 C15 C15 C 0 1 N N N N N N 95.783 89.816 55.223 2.491  -1.361 0.047  C15 A1LU1 17 
A1LU1 C16 C16 C 0 1 N N N N N N 97.610 91.176 54.222 1.392  -0.240 1.894  C16 A1LU1 18 
A1LU1 C17 C17 C 0 1 N N N N N N 94.918 91.052 52.708 3.675  1.177  0.352  C17 A1LU1 19 
A1LU1 C18 C18 C 0 1 N N N N N N 95.033 89.098 54.363 3.679  -1.199 -0.538 C18 A1LU1 20 
A1LU1 C19 C19 C 0 1 N N N N N N 94.595 89.627 53.052 4.320  0.121  -0.528 C19 A1LU1 21 
A1LU1 C20 C20 C 0 1 N N N N N N 96.212 89.110 56.478 2.155  -2.767 0.483  C20 A1LU1 22 
A1LU1 H27 H1  H 0 1 N N N N N N 98.256 96.260 60.593 -5.958 -1.030 -0.577 H27 A1LU1 23 
A1LU1 H1  H2  H 0 1 N N N N N N 97.457 93.895 55.291 -0.811 0.802  1.314  H1  A1LU1 24 
A1LU1 H2  H3  H 0 1 N N N N N N 95.568 94.364 57.618 -1.854 0.883  -1.555 H2  A1LU1 25 
A1LU1 H3  H4  H 0 1 N N N N N N 95.408 92.151 56.750 0.363  -0.068 -1.369 H3  A1LU1 26 
A1LU1 H5  H5  H 0 1 N N N N N N 97.349 90.892 57.581 0.070  -2.346 -0.780 H5  A1LU1 27 
A1LU1 H4  H6  H 0 1 N N N N N N 98.460 91.977 56.678 -0.521 -1.955 0.849  H4  A1LU1 28 
A1LU1 H6  H7  H 0 1 N N N N N N 96.648 92.738 59.025 -2.387 -2.578 -0.553 H6  A1LU1 29 
A1LU1 H7  H8  H 0 1 N N N N N N 98.440 92.610 59.035 -1.859 -1.476 -1.845 H7  A1LU1 30 
A1LU1 H8  H9  H 0 1 N N N N N N 94.191 91.845 54.543 2.142  1.175  -1.134 H8  A1LU1 31 
A1LU1 H9  H10 H 0 1 N N N N N N 95.571 95.256 54.534 0.048  2.366  -1.146 H9  A1LU1 32 
A1LU1 H10 H11 H 0 1 N N N N N N 94.414 94.143 55.341 -0.614 3.029  0.366  H10 A1LU1 33 
A1LU1 H12 H12 H 0 1 N N N N N N 97.210 96.472 56.166 -2.925 2.150  0.980  H12 A1LU1 34 
A1LU1 H11 H13 H 0 1 N N N N N N 95.499 96.538 56.708 -2.957 2.752  -0.701 H11 A1LU1 35 
A1LU1 H13 H14 H 0 1 N N N N N N 96.532 95.005 59.699 -4.060 -0.294 -1.834 H13 A1LU1 36 
A1LU1 H14 H15 H 0 1 N N N N N N 96.326 93.429 53.067 1.366  2.291  1.608  H14 A1LU1 37 
A1LU1 H15 H16 H 0 1 N N N N N N 94.552 93.671 52.930 1.876  3.228  0.201  H15 A1LU1 38 
A1LU1 H17 H17 H 0 1 N N N N N N 97.810 97.317 58.238 -4.975 1.189  0.641  H17 A1LU1 39 
A1LU1 H16 H18 H 0 1 N N N N N N 96.134 97.129 58.856 -4.960 1.735  -1.059 H16 A1LU1 40 
A1LU1 H20 H19 H 0 1 N N N N N N 99.844 94.343 58.103 -3.452 0.110  1.802  H20 A1LU1 41 
A1LU1 H18 H20 H 0 1 N N N N N N 99.190 93.949 56.477 -3.364 -1.652 1.562  H18 A1LU1 42 
A1LU1 H19 H21 H 0 1 N N N N N N 99.148 95.642 57.076 -1.875 -0.717 1.841  H19 A1LU1 43 
A1LU1 H21 H22 H 0 1 N N N N N N 98.352 90.753 54.915 2.361  -0.116 2.378  H21 A1LU1 44 
A1LU1 H23 H23 H 0 1 N N N N N N 97.519 90.524 53.340 0.730  0.574  2.191  H23 A1LU1 45 
A1LU1 H22 H24 H 0 1 N N N N N N 97.933 92.179 53.905 0.955  -1.192 2.195  H22 A1LU1 46 
A1LU1 H24 H25 H 0 1 N N N N N N 95.834 91.078 52.099 4.094  2.157  0.121  H24 A1LU1 47 
A1LU1 H25 H26 H 0 1 N N N N N N 94.084 91.483 52.134 3.830  0.938  1.400  H25 A1LU1 48 
A1LU1 H26 H27 H 0 1 N N N N N N 94.740 88.097 54.642 4.231  -2.051 -0.894 H26 A1LU1 49 
A1LU1 H28 H28 H 0 1 N N N N N N 96.814 89.793 57.096 1.569  -3.258 -0.294 H28 A1LU1 50 
A1LU1 H29 H29 H 0 1 N N N N N N 95.323 88.793 57.042 3.076  -3.325 0.650  H29 A1LU1 51 
A1LU1 H30 H30 H 0 1 N N N N N N 96.813 88.227 56.215 1.577  -2.733 1.407  H30 A1LU1 52 
# 
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 
A1LU1 O2  C19 DOUB N N 1  
A1LU1 C17 C19 SING N N 2  
A1LU1 C17 C8  SING N N 3  
A1LU1 C19 C18 SING N N 4  
A1LU1 C12 C8  SING N N 5  
A1LU1 C12 C9  SING N N 6  
A1LU1 C8  C5  SING N N 7  
A1LU1 C16 C5  SING N N 8  
A1LU1 C18 C15 DOUB N N 9  
A1LU1 C9  C1  SING N N 10 
A1LU1 C5  C15 SING N N 11 
A1LU1 C5  C3  SING N N 12 
A1LU1 C15 C20 SING N N 13 
A1LU1 C1  C3  SING N N 14 
A1LU1 C1  C2  SING N N 15 
A1LU1 C3  C6  SING N N 16 
A1LU1 C10 C2  SING N N 17 
A1LU1 C10 C13 SING N N 18 
A1LU1 C2  C4  SING N N 19 
A1LU1 C6  C7  SING N N 20 
A1LU1 C14 C4  SING N N 21 
A1LU1 C4  C7  SING N N 22 
A1LU1 C4  C11 SING N N 23 
A1LU1 C13 C11 SING N N 24 
A1LU1 C11 O1  SING N N 25 
A1LU1 O1  H27 SING N N 26 
A1LU1 C1  H1  SING N N 27 
A1LU1 C2  H2  SING N N 28 
A1LU1 C3  H3  SING N N 29 
A1LU1 C6  H5  SING N N 30 
A1LU1 C6  H4  SING N N 31 
A1LU1 C7  H6  SING N N 32 
A1LU1 C7  H7  SING N N 33 
A1LU1 C8  H8  SING N N 34 
A1LU1 C9  H9  SING N N 35 
A1LU1 C9  H10 SING N N 36 
A1LU1 C10 H12 SING N N 37 
A1LU1 C10 H11 SING N N 38 
A1LU1 C11 H13 SING N N 39 
A1LU1 C12 H14 SING N N 40 
A1LU1 C12 H15 SING N N 41 
A1LU1 C13 H17 SING N N 42 
A1LU1 C13 H16 SING N N 43 
A1LU1 C14 H20 SING N N 44 
A1LU1 C14 H18 SING N N 45 
A1LU1 C14 H19 SING N N 46 
A1LU1 C16 H21 SING N N 47 
A1LU1 C16 H23 SING N N 48 
A1LU1 C16 H22 SING N N 49 
A1LU1 C17 H24 SING N N 50 
A1LU1 C17 H25 SING N N 51 
A1LU1 C18 H26 SING N N 52 
A1LU1 C20 H28 SING N N 53 
A1LU1 C20 H29 SING N N 54 
A1LU1 C20 H30 SING N N 55 
# 
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 
A1LU1 InChI            InChI                1.06  "InChI=1S/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10,13,15-18,22H,4-9,11H2,1-3H3/t13-,15-,16-,17-,18-,19-,20-/m0/s1" 
A1LU1 InChIKey         InChI                1.06  ANJQEDFWRSLVBR-VHUDCFPWSA-N                                                                                                                                  
A1LU1 SMILES_CANONICAL CACTVS               3.385 "CC1=CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C"                                                                                      
A1LU1 SMILES           CACTVS               3.385 "CC1=CC(=O)C[CH]2CC[CH]3[CH]4CC[CH](O)[C]4(C)CC[CH]3[C]12C"                                                                                                  
A1LU1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CC(=O)C[C@H]2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4O)C)C"                                                                                       
A1LU1 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C"                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1LU1 
_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},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-1,10,13-trimethyl-17-oxidanyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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 
A1LU1 "Create component"  2023-12-14 PDBJ 
A1LU1 "Initial release"   2025-02-12 RCSB 
A1LU1 "Modify descriptor" 2025-11-12 PDBJ 
A1LU1 "Modify synonyms"   2025-11-12 PDBJ 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1LU1 
_pdbx_chem_comp_synonyms.name         DB13710 
_pdbx_chem_comp_synonyms.provenance   DRUGBANK 
_pdbx_chem_comp_synonyms.type         ? 
# 
