data_TLI
# 
_chem_comp.id                                    TLI 
_chem_comp.name                                  triptolide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H24 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-05-26 
_chem_comp.pdbx_modified_date                    2022-08-19 
_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                        360.401 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TLI 
_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        7MU5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
TLI C01  C1  C 0 1 N N N 29.320 -35.802 -65.656 5.400  1.087  0.012  C01  TLI 1  
TLI C02  C2  C 0 1 N N N 30.655 -36.509 -65.505 4.733  -0.030 0.818  C02  TLI 2  
TLI C03  C3  C 0 1 N N N 31.481 -36.415 -66.786 5.025  0.171  2.306  C03  TLI 3  
TLI C04  C4  C 0 1 N N S 31.414 -35.962 -64.276 3.222  0.006  0.584  C04  TLI 4  
TLI C05  C5  C 0 1 N N S 31.536 -36.827 -63.142 2.431  -1.113 1.254  C05  TLI 5  
TLI C07  C6  C 0 1 N N S 31.529 -36.108 -61.742 1.088  -1.553 0.666  C07  TLI 6  
TLI C08  C7  C 0 1 N N S 32.606 -35.189 -61.637 0.534  -0.777 -0.532 C08  TLI 7  
TLI C10  C8  C 0 1 N N S 33.528 -35.393 -60.451 -0.989 -0.608 -0.575 C10  TLI 8  
TLI C11  C9  C 0 1 N N N 33.129 -35.753 -59.204 -1.667 -1.842 0.018  C11  TLI 9  
TLI C12  C10 C 0 1 N N N 34.291 -35.969 -58.106 -3.183 -1.746 -0.192 C12  TLI 10 
TLI C13  C11 C 0 1 N N N 35.635 -35.641 -58.522 -3.650 -0.385 0.268  C13  TLI 11 
TLI C14  C12 C 0 1 N N N 36.026 -35.404 -59.931 -2.836 0.655  0.465  C14  TLI 12 
TLI C15  C13 C 0 1 N N S 34.996 -35.365 -60.947 -1.345 0.637  0.246  C15  TLI 13 
TLI C16  C14 C 0 1 N N N 35.436 -34.297 -61.794 -0.867 1.896  -0.453 C16  TLI 14 
TLI C17  C15 C 0 1 N N S 34.431 -33.885 -63.005 0.590  1.809  -0.888 C17  TLI 15 
TLI C18  C16 C 0 1 N N R 33.144 -34.610 -63.021 1.302  0.467  -0.980 C18  TLI 16 
TLI C19  C17 C 0 1 N N R 32.206 -34.626 -64.232 2.810  0.426  -0.814 C19  TLI 17 
TLI C22  C18 C 0 1 N N N 37.485 -35.611 -60.106 -3.687 1.810  0.915  C22  TLI 18 
TLI C24  C19 C 0 1 N N N 36.885 -35.753 -57.845 -5.025 0.017  0.568  C24  TLI 19 
TLI C26  C20 C 0 1 N N N 33.535 -33.891 -60.010 -1.445 -0.416 -2.023 C26  TLI 20 
TLI O06  O1  O 0 1 N N N 32.525 -36.859 -64.163 2.426  0.225  1.727  O06  TLI 21 
TLI O09  O2  O 0 1 N N N 31.351 -34.850 -61.074 1.103  -2.063 -0.673 O09  TLI 22 
TLI O20  O3  O 0 1 N N N 31.029 -33.875 -64.291 3.331  -0.514 -1.756 O20  TLI 23 
TLI O21  O4  O 0 1 N N N 33.172 -33.137 -63.096 0.824  1.155  -2.144 O21  TLI 24 
TLI O23  O5  O 0 1 N N N 37.997 -35.493 -58.737 -5.054 1.309  0.949  O23  TLI 25 
TLI O25  O6  O 0 1 N N N 37.016 -36.031 -56.771 -5.997 -0.708 0.486  O25  TLI 26 
TLI H012 H1  H 0 0 N N N 28.751 -35.888 -64.719 6.477  1.061  0.178  H012 TLI 27 
TLI H013 H2  H 0 0 N N N 29.492 -34.740 -65.885 5.193  0.943  -1.048 H013 TLI 28 
TLI H011 H3  H 0 0 N N N 28.750 -36.266 -66.475 5.006  2.051  0.332  H011 TLI 29 
TLI H021 H4  H 0 0 N N N 30.451 -37.574 -65.318 5.127  -0.994 0.498  H021 TLI 30 
TLI H033 H5  H 0 0 N N N 32.440 -36.936 -66.644 4.630  1.136  2.626  H033 TLI 31 
TLI H031 H6  H 0 0 N N N 30.928 -36.884 -67.614 4.549  -0.624 2.880  H031 TLI 32 
TLI H032 H7  H 0 0 N N N 31.670 -35.358 -67.024 6.102  0.146  2.472  H032 TLI 33 
TLI H051 H8  H 0 0 N N N 30.846 -37.684 -63.160 2.981  -1.872 1.811  H051 TLI 34 
TLI H071 H9  H 0 0 N N N 31.659 -36.892 -60.981 0.373  -1.968 1.377  H071 TLI 35 
TLI H111 H10 H 0 0 N N N 32.458 -34.966 -58.829 -1.288 -2.737 -0.475 H111 TLI 36 
TLI H112 H11 H 0 0 N N N 32.573 -36.698 -59.292 -1.452 -1.897 1.086  H112 TLI 37 
TLI H121 H12 H 0 0 N N N 34.048 -35.344 -57.234 -3.414 -1.874 -1.250 H121 TLI 38 
TLI H122 H13 H 0 0 N N N 34.281 -37.029 -57.812 -3.682 -2.523 0.387  H122 TLI 39 
TLI H151 H16 H 0 0 N N N 35.114 -36.288 -61.533 -0.854 0.572  1.217  H151 TLI 40 
TLI H161 H17 H 0 0 N N N 36.396 -34.596 -62.241 -1.487 2.068  -1.333 H161 TLI 41 
TLI H162 H18 H 0 0 N N N 35.586 -33.408 -61.164 -0.980 2.741  0.227  H162 TLI 42 
TLI H171 H19 H 0 0 N N N 34.956 -33.944 -63.970 1.202  2.681  -0.655 H171 TLI 43 
TLI H191 H20 H 0 0 N N N 32.796 -34.524 -65.155 3.227  1.410  -1.027 H191 TLI 44 
TLI H222 H21 H 0 0 N N N 37.697 -36.606 -60.524 -3.382 2.138  1.909  H222 TLI 45 
TLI H221 H22 H 0 0 N N N 37.919 -34.840 -60.759 -3.607 2.635  0.206  H221 TLI 46 
TLI H263 H23 H 0 0 N N N 34.170 -33.773 -59.119 -1.161 -1.289 -2.612 H263 TLI 47 
TLI H261 H24 H 0 0 N N N 33.931 -33.271 -60.827 -2.528 -0.296 -2.051 H261 TLI 48 
TLI H262 H25 H 0 0 N N N 32.509 -33.574 -59.774 -0.971 0.472  -2.439 H262 TLI 49 
TLI H201 H26 H 0 0 N N N 31.242 -32.949 -64.278 4.295  -0.585 -1.748 H201 TLI 50 
# 
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 
TLI C03 C02  SING N N 1  
TLI C01 C02  SING N N 2  
TLI C02 C04  SING N N 3  
TLI O20 C19  SING N N 4  
TLI C04 C19  SING N N 5  
TLI C04 O06  SING N N 6  
TLI C04 C05  SING N N 7  
TLI C19 C18  SING N N 8  
TLI O06 C05  SING N N 9  
TLI C05 C07  SING N N 10 
TLI O21 C18  SING N N 11 
TLI O21 C17  SING N N 12 
TLI C18 C17  SING N N 13 
TLI C18 C08  SING N N 14 
TLI C17 C16  SING N N 15 
TLI C16 C15  SING N N 16 
TLI C07 C08  SING N N 17 
TLI C07 O09  SING N N 18 
TLI C08 O09  SING N N 19 
TLI C08 C10  SING N N 20 
TLI C15 C10  SING N N 21 
TLI C15 C14  SING N N 22 
TLI C10 C26  SING N N 23 
TLI C10 C11  SING N N 24 
TLI C22 C14  SING N N 25 
TLI C22 O23  SING N N 26 
TLI C14 C13  DOUB N N 27 
TLI C11 C12  SING N N 28 
TLI O23 C24  SING N N 29 
TLI C13 C12  SING N N 30 
TLI C13 C24  SING N N 31 
TLI C24 O25  DOUB N N 32 
TLI C01 H012 SING N N 33 
TLI C01 H013 SING N N 34 
TLI C01 H011 SING N N 35 
TLI C02 H021 SING N N 36 
TLI C03 H033 SING N N 37 
TLI C03 H031 SING N N 38 
TLI C03 H032 SING N N 39 
TLI C05 H051 SING N N 40 
TLI C07 H071 SING N N 41 
TLI C11 H111 SING N N 42 
TLI C11 H112 SING N N 43 
TLI C12 H121 SING N N 44 
TLI C12 H122 SING N N 45 
TLI C15 H151 SING N N 46 
TLI C16 H161 SING N N 47 
TLI C16 H162 SING N N 48 
TLI C17 H171 SING N N 49 
TLI C19 H191 SING N N 50 
TLI C22 H222 SING N N 51 
TLI C22 H221 SING N N 52 
TLI C26 H263 SING N N 53 
TLI C26 H261 SING N N 54 
TLI C26 H262 SING N N 55 
TLI O20 H201 SING N N 56 
# 
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 
TLI SMILES           ACDLabs              12.01 "CC(C)C12OC1C1OC11C3(OC3CC3C=4COC(=O)C=4CCC31C)C2O"                                                                                                                                  
TLI InChI            InChI                1.03  "InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1" 
TLI InChIKey         InChI                1.03  DFBIRQPKNDILPW-CIVMWXNOSA-N                                                                                                                                                          
TLI SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@@H]2O"                                                                                             
TLI SMILES           CACTVS               3.385 "CC(C)[C]12O[CH]1[CH]3O[C]34[C]5(C)CCC6=C(COC6=O)[CH]5C[CH]7O[C]47[CH]2O"                                                                                                            
TLI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C"                                                                                        
TLI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C"                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           TLI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-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 
TLI "Create component" 2021-05-26 RCSB 
TLI "Initial release"  2022-08-24 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      TLI 
_pdbx_chem_comp_synonyms.name         "(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         IUPAC 
# 
