data_T2W
# 
_chem_comp.id                                    T2W 
_chem_comp.name                                  "[(~{Z},2~{S})-5-[[4-[(2~{E},4~{E})-3-methyl-5-[(2~{S},4~{R})-4,6,6-trimethyl-4-oxidanyl-oxan-2-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxidanylidene-pent-3-en-2-yl] ~{N}-methylcarbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H44 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-12-14 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        476.649 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T2W 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        7B92 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
T2W N1  N1  N 0 1 N N N N N N 30.842 -31.773 -34.668 ? ? ? N1  T2W 1  
T2W C6  C1  C 0 1 N N N N N N 19.871 -35.533 -22.587 ? ? ? C6  T2W 2  
T2W C5  C2  C 0 1 N N N N N N 18.612 -34.106 -24.206 ? ? ? C5  T2W 3  
T2W C4  C3  C 0 1 N N N N N N 19.962 -34.379 -23.568 ? ? ? C4  T2W 4  
T2W C2  C4  C 0 1 N N N N N N 21.945 -31.059 -23.057 ? ? ? C2  T2W 5  
T2W O2  O1  O 0 1 N N N N N N 24.857 -32.878 -35.540 ? ? ? O2  T2W 6  
T2W O4  O2  O 0 1 N N N N N N 28.729 -31.282 -34.020 ? ? ? O4  T2W 7  
T2W C11 C5  C 0 1 N N N N N N 21.170 -35.976 -29.934 ? ? ? C11 T2W 8  
T2W C12 C6  C 0 1 N N N N N N 21.506 -36.712 -31.197 ? ? ? C12 T2W 9  
T2W C17 C7  C 0 1 N N N N N N 22.335 -36.268 -34.689 ? ? ? C17 T2W 10 
T2W C18 C8  C 0 1 N N N N N N 21.197 -36.227 -33.671 ? ? ? C18 T2W 11 
T2W C19 C9  C 0 1 N N N N N N 25.089 -34.059 -35.852 ? ? ? C19 T2W 12 
T2W C21 C10 C 0 1 N N N N N N 27.459 -33.805 -36.726 ? ? ? C21 T2W 13 
T2W C22 C11 C 0 1 N N S N N N 27.750 -32.408 -36.275 ? ? ? C22 T2W 14 
T2W C23 C12 C 0 1 N N N N N N 27.529 -31.373 -37.352 ? ? ? C23 T2W 15 
T2W C24 C13 C 0 1 N N N N N N 29.527 -31.763 -34.797 ? ? ? C24 T2W 16 
T2W C25 C14 C 0 1 N N N N N N 31.503 -31.171 -33.525 ? ? ? C25 T2W 17 
T2W C26 C15 C 0 1 N N N N N N 23.318 -36.317 -28.677 ? ? ? C26 T2W 18 
T2W O1  O3  O 0 1 N N N N N N 20.818 -34.834 -24.610 ? ? ? O1  T2W 19 
T2W N   N2  N 0 1 N N N N N N 24.182 -35.040 -35.701 ? ? ? N   T2W 20 
T2W C   C16 C 0 1 N N N N N N 22.044 -32.769 -24.898 ? ? ? C   T2W 21 
T2W O   O4  O 0 1 N N N N N N 20.099 -31.398 -24.541 ? ? ? O   T2W 22 
T2W C1  C17 C 0 1 N N R N N N 21.159 -32.089 -23.856 ? ? ? C1  T2W 23 
T2W C10 C18 C 0 1 N N N N N N 21.927 -35.774 -28.855 ? ? ? C10 T2W 24 
T2W C13 C19 C 0 1 N N N N N N 21.638 -35.676 -32.317 ? ? ? C13 T2W 25 
T2W C14 C20 C 0 1 N N N N N N 23.058 -35.138 -32.421 ? ? ? C14 T2W 26 
T2W C15 C21 C 0 1 N N N N N N 23.220 -34.194 -33.602 ? ? ? C15 T2W 27 
T2W C16 C22 C 0 1 N N N N N N 22.951 -34.895 -34.924 ? ? ? C16 T2W 28 
T2W C20 C23 C 0 1 N N N N N N 26.354 -34.488 -36.489 ? ? ? C20 T2W 29 
T2W C3  C24 C 0 1 N N N N N N 20.565 -33.140 -22.912 ? ? ? C3  T2W 30 
T2W C7  C25 C 0 1 N N S N N N 21.225 -33.860 -25.577 ? ? ? C7  T2W 31 
T2W C8  C26 C 0 1 N N N N N N 21.951 -34.581 -26.669 ? ? ? C8  T2W 32 
T2W C9  C27 C 0 1 N N N N N N 21.377 -34.944 -27.799 ? ? ? C9  T2W 33 
T2W O3  O5  O 0 1 N N N N N N 29.184 -32.379 -35.950 ? ? ? O3  T2W 34 
T2W H1  H1  H 0 1 N N N N N N 31.397 -32.207 -35.378 ? ? ? H1  T2W 35 
T2W H2  H2  H 0 1 N N N N N N 19.219 -35.250 -21.747 ? ? ? H2  T2W 36 
T2W H3  H3  H 0 1 N N N N N N 19.453 -36.414 -23.095 ? ? ? H3  T2W 37 
T2W H4  H4  H 0 1 N N N N N N 20.875 -35.771 -22.207 ? ? ? H4  T2W 38 
T2W H5  H5  H 0 1 N N N N N N 17.909 -33.750 -23.439 ? ? ? H5  T2W 39 
T2W H6  H6  H 0 1 N N N N N N 18.724 -33.338 -24.986 ? ? ? H6  T2W 40 
T2W H7  H7  H 0 1 N N N N N N 18.225 -35.032 -24.656 ? ? ? H7  T2W 41 
T2W H8  H8  H 0 1 N N N N N N 21.284 -30.586 -22.316 ? ? ? H8  T2W 42 
T2W H9  H9  H 0 1 N N N N N N 22.779 -31.555 -22.540 ? ? ? H9  T2W 43 
T2W H10 H10 H 0 1 N N N N N N 22.340 -30.291 -23.738 ? ? ? H10 T2W 44 
T2W H11 H11 H 0 1 N N N N N N 20.178 -35.551 -29.893 ? ? ? H11 T2W 45 
T2W H12 H12 H 0 1 N N N N N N 20.705 -37.426 -31.439 ? ? ? H12 T2W 46 
T2W H13 H13 H 0 1 N N N N N N 22.455 -37.254 -31.074 ? ? ? H13 T2W 47 
T2W H14 H14 H 0 1 N N N N N N 21.942 -36.647 -35.644 ? ? ? H14 T2W 48 
T2W H15 H15 H 0 1 N N N N N N 23.117 -36.948 -34.318 ? ? ? H15 T2W 49 
T2W H16 H16 H 0 1 N N N N N N 20.394 -35.588 -34.066 ? ? ? H16 T2W 50 
T2W H17 H17 H 0 1 N N N N N N 20.816 -37.249 -33.528 ? ? ? H17 T2W 51 
T2W H18 H18 H 0 1 N N N N N N 28.226 -34.302 -37.300 ? ? ? H18 T2W 52 
T2W H19 H19 H 0 1 N N N N N N 27.148 -32.162 -35.388 ? ? ? H19 T2W 53 
T2W H20 H20 H 0 1 N N N N N N 27.760 -30.374 -36.954 ? ? ? H20 T2W 54 
T2W H21 H21 H 0 1 N N N N N N 28.186 -31.588 -38.207 ? ? ? H21 T2W 55 
T2W H22 H22 H 0 1 N N N N N N 26.479 -31.403 -37.679 ? ? ? H22 T2W 56 
T2W H23 H23 H 0 1 N N N N N N 32.592 -31.295 -33.623 ? ? ? H23 T2W 57 
T2W H24 H24 H 0 1 N N N N N N 31.258 -30.099 -33.482 ? ? ? H24 T2W 58 
T2W H25 H25 H 0 1 N N N N N N 31.160 -31.662 -32.603 ? ? ? H25 T2W 59 
T2W H26 H26 H 0 1 N N N N N N 23.713 -36.002 -27.700 ? ? ? H26 T2W 60 
T2W H27 H27 H 0 1 N N N N N N 23.291 -37.416 -28.725 ? ? ? H27 T2W 61 
T2W H28 H28 H 0 1 N N N N N N 23.967 -35.931 -29.477 ? ? ? H28 T2W 62 
T2W H29 H29 H 0 1 N N N N N N 24.359 -35.918 -36.145 ? ? ? H29 T2W 63 
T2W H30 H30 H 0 1 N N N N N N 22.923 -33.213 -24.408 ? ? ? H30 T2W 64 
T2W H31 H31 H 0 1 N N N N N N 22.374 -32.032 -25.645 ? ? ? H31 T2W 65 
T2W H32 H32 H 0 1 N N N N N N 19.538 -30.969 -23.906 ? ? ? H32 T2W 66 
T2W H33 H33 H 0 1 N N N N N N 20.978 -34.832 -32.069 ? ? ? H33 T2W 67 
T2W H34 H34 H 0 1 N N N N N N 23.751 -35.984 -32.544 ? ? ? H34 T2W 68 
T2W H35 H35 H 0 1 N N N N N N 23.302 -34.595 -31.496 ? ? ? H35 T2W 69 
T2W H36 H36 H 0 1 N N N N N N 24.249 -33.804 -33.608 ? ? ? H36 T2W 70 
T2W H37 H37 H 0 1 N N N N N N 22.512 -33.359 -33.491 ? ? ? H37 T2W 71 
T2W H38 H38 H 0 1 N N N N N N 22.234 -34.289 -35.497 ? ? ? H38 T2W 72 
T2W H39 H39 H 0 1 N N N N N N 26.377 -35.519 -36.810 ? ? ? H39 T2W 73 
T2W H40 H40 H 0 1 N N N N N N 21.367 -33.475 -22.238 ? ? ? H40 T2W 74 
T2W H41 H41 H 0 1 N N N N N N 19.772 -32.653 -22.325 ? ? ? H41 T2W 75 
T2W H42 H42 H 0 1 N N N N N N 20.331 -33.390 -26.011 ? ? ? H42 T2W 76 
T2W H43 H43 H 0 1 N N N N N N 22.995 -34.815 -26.524 ? ? ? H43 T2W 77 
T2W H44 H44 H 0 1 N N N N N N 20.373 -34.579 -27.959 ? ? ? H44 T2W 78 
# 
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 
T2W C23 C22 SING N N 1  
T2W C21 C20 DOUB N Z 2  
T2W C21 C22 SING N N 3  
T2W C20 C19 SING N N 4  
T2W C22 O3  SING N N 5  
T2W O3  C24 SING N N 6  
T2W C19 N   SING N N 7  
T2W C19 O2  DOUB N N 8  
T2W N   C16 SING N N 9  
T2W C16 C17 SING N N 10 
T2W C16 C15 SING N N 11 
T2W C24 N1  SING N N 12 
T2W C24 O4  DOUB N N 13 
T2W C17 C18 SING N N 14 
T2W N1  C25 SING N N 15 
T2W C18 C13 SING N N 16 
T2W C15 C14 SING N N 17 
T2W C14 C13 SING N N 18 
T2W C13 C12 SING N N 19 
T2W C12 C11 SING N N 20 
T2W C11 C10 DOUB N E 21 
T2W C10 C26 SING N N 22 
T2W C10 C9  SING N N 23 
T2W C9  C8  DOUB N E 24 
T2W C8  C7  SING N N 25 
T2W C7  C   SING N N 26 
T2W C7  O1  SING N N 27 
T2W C   C1  SING N N 28 
T2W O1  C4  SING N N 29 
T2W O   C1  SING N N 30 
T2W C5  C4  SING N N 31 
T2W C1  C2  SING N N 32 
T2W C1  C3  SING N N 33 
T2W C4  C3  SING N N 34 
T2W C4  C6  SING N N 35 
T2W N1  H1  SING N N 36 
T2W C6  H2  SING N N 37 
T2W C6  H3  SING N N 38 
T2W C6  H4  SING N N 39 
T2W C5  H5  SING N N 40 
T2W C5  H6  SING N N 41 
T2W C5  H7  SING N N 42 
T2W C2  H8  SING N N 43 
T2W C2  H9  SING N N 44 
T2W C2  H10 SING N N 45 
T2W C11 H11 SING N N 46 
T2W C12 H12 SING N N 47 
T2W C12 H13 SING N N 48 
T2W C17 H14 SING N N 49 
T2W C17 H15 SING N N 50 
T2W C18 H16 SING N N 51 
T2W C18 H17 SING N N 52 
T2W C21 H18 SING N N 53 
T2W C22 H19 SING N N 54 
T2W C23 H20 SING N N 55 
T2W C23 H21 SING N N 56 
T2W C23 H22 SING N N 57 
T2W C25 H23 SING N N 58 
T2W C25 H24 SING N N 59 
T2W C25 H25 SING N N 60 
T2W C26 H26 SING N N 61 
T2W C26 H27 SING N N 62 
T2W C26 H28 SING N N 63 
T2W N   H29 SING N N 64 
T2W C   H30 SING N N 65 
T2W C   H31 SING N N 66 
T2W O   H32 SING N N 67 
T2W C13 H33 SING N N 68 
T2W C14 H34 SING N N 69 
T2W C14 H35 SING N N 70 
T2W C15 H36 SING N N 71 
T2W C15 H37 SING N N 72 
T2W C16 H38 SING N N 73 
T2W C20 H39 SING N N 74 
T2W C3  H40 SING N N 75 
T2W C3  H41 SING N N 76 
T2W C7  H42 SING N N 77 
T2W C8  H43 SING N N 78 
T2W C9  H44 SING N N 79 
# 
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 
T2W InChI            InChI                1.03  "InChI=1S/C27H44N2O5/c1-19(8-15-23-17-27(5,32)18-26(3,4)34-23)7-10-21-11-13-22(14-12-21)29-24(30)16-9-20(2)33-25(31)28-6/h7-9,15-16,20-23,32H,10-14,17-18H2,1-6H3,(H,28,31)(H,29,30)/b15-8+,16-9-,19-7+/t20-,21-,22+,23+,27+/m0/s1" 
T2W InChIKey         InChI                1.03  WXUPGKFMAYJXHQ-PSSYVFDHSA-N                                                                                                                                                                                                         
T2W SMILES_CANONICAL CACTVS               3.385 "CNC(=O)O[C@@H](C)\C=C/C(=O)N[C@H]1CC[C@H](CC1)C\C=C(C)\C=C\[C@@H]2C[C@@](C)(O)CC(C)(C)O2"                                                                                                                                          
T2W SMILES           CACTVS               3.385 "CNC(=O)O[CH](C)C=CC(=O)N[CH]1CC[CH](CC1)CC=C(C)C=C[CH]2C[C](C)(O)CC(C)(C)O2"                                                                                                                                                       
T2W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](/C=C\C(=O)NC1CCC(CC1)C/C=C(\C)/C=C/[C@@H]2C[C@@](CC(O2)(C)C)(C)O)OC(=O)NC"                                                                                                                                                 
T2W SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C=CC(=O)NC1CCC(CC1)CC=C(C)C=CC2CC(CC(O2)(C)C)(C)O)OC(=O)NC"                                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           T2W 
_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        "[(~{Z},2~{S})-5-[[4-[(2~{E},4~{E})-3-methyl-5-[(2~{S},4~{R})-4,6,6-trimethyl-4-oxidanyl-oxan-2-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxidanylidene-pent-3-en-2-yl] ~{N}-methylcarbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
T2W "Create component" 2020-12-14 PDBE 
T2W "Initial release"  2021-08-04 RCSB 
T2W "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            T2W 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               C2 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
