data_1TA # _chem_comp.id 1TA _chem_comp.name "Triamcinolone acetonide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C24 H31 F O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-18 _chem_comp.pdbx_modified_date 2021-03-13 _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 434.498 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1TA _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 5UFS _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 1TA C02 C1 C 0 1 N N N 21.732 36.553 19.827 -5.698 0.292 0.788 C02 1TA 1 1TA C03 C2 C 0 1 N N N 21.742 37.721 20.754 -5.009 -0.841 1.429 C03 1TA 2 1TA C04 C3 C 0 1 N N N 22.301 38.860 20.394 -3.831 -1.239 0.976 C04 1TA 3 1TA C05 C4 C 0 1 N N S 22.919 39.196 19.018 -3.126 -0.612 -0.178 C05 1TA 4 1TA C06 C5 C 0 1 N N N 24.373 39.641 19.296 -3.018 -1.660 -1.287 C06 1TA 5 1TA C07 C6 C 0 1 N N N 23.065 37.938 18.149 -3.833 0.584 -0.743 C07 1TA 6 1TA C08 C7 C 0 1 N N N 23.549 38.368 16.726 -3.160 1.342 -1.873 C08 1TA 7 1TA C09 C8 C 0 1 N N N 22.955 39.635 15.978 -1.751 1.731 -1.414 C09 1TA 8 1TA C10 C9 C 0 1 N N S 22.818 40.907 16.839 -0.992 0.481 -0.965 C10 1TA 9 1TA C11 C10 C 0 1 N N R 22.160 40.443 18.217 -1.704 -0.200 0.216 C11 1TA 10 1TA C13 C11 C 0 1 N N S 21.948 41.756 19.124 -0.912 -1.394 0.739 C13 1TA 11 1TA C15 C12 C 0 1 N N N 21.220 42.952 18.367 0.531 -1.004 1.097 C15 1TA 12 1TA C16 C13 C 0 1 N N S 21.802 43.357 16.993 1.162 -0.422 -0.153 C16 1TA 13 1TA C17 C14 C 0 1 N N N 23.176 44.004 17.255 1.032 -1.414 -1.310 C17 1TA 14 1TA C18 C15 C 0 1 N N S 21.984 42.085 16.118 0.417 0.859 -0.546 C18 1TA 15 1TA C19 C16 C 0 1 N N N 22.381 42.768 14.774 1.312 1.420 -1.657 C19 1TA 16 1TA C20 C17 C 0 1 N N R 21.407 43.976 14.579 2.746 1.154 -1.121 C20 1TA 17 1TA C21 C18 C 0 1 N N S 20.972 44.401 16.033 2.609 0.042 -0.030 C21 1TA 18 1TA C23 C19 C 0 1 N N N 19.066 43.986 14.638 3.772 1.812 0.819 C23 1TA 19 1TA C24 C20 C 0 1 N N N 18.291 45.205 14.071 5.197 1.330 0.542 C24 1TA 20 1TA C25 C21 C 0 1 N N N 18.122 42.755 14.574 3.775 2.886 1.909 C25 1TA 21 1TA C27 C22 C 0 1 N N N 21.297 45.906 16.351 3.524 -1.125 -0.297 C27 1TA 22 1TA C28 C23 C 0 1 N N N 20.575 46.687 17.461 4.006 -1.982 0.845 C28 1TA 23 1TA C31 C24 C 0 1 N N N 22.498 36.763 18.543 -5.028 0.980 -0.326 C31 1TA 24 1TA F12 F1 F 0 1 N N N 20.923 39.979 17.978 -1.853 0.722 1.258 F12 1TA 25 1TA O01 O1 O 0 1 N N N 21.145 35.513 20.097 -6.799 0.646 1.167 O01 1TA 26 1TA O14 O2 O 0 1 N N N 23.192 42.192 19.572 -0.884 -2.411 -0.265 O14 1TA 27 1TA O22 O3 O 0 1 N N N 19.569 44.250 15.958 2.931 0.704 1.207 O22 1TA 28 1TA O26 O4 O 0 1 N N N 20.211 43.673 13.882 3.132 2.282 -0.309 O26 1TA 29 1TA O29 O5 O 0 1 N N N 21.344 47.784 17.865 4.949 -2.939 0.359 O29 1TA 30 1TA O30 O6 O 0 1 N N N 22.158 46.475 15.702 3.872 -1.374 -1.426 O30 1TA 31 1TA H031 H1 H 0 0 N N N 21.287 37.633 21.730 -5.464 -1.346 2.269 H031 1TA 32 1TA H041 H2 H 0 0 N N N 22.330 39.641 21.140 -3.351 -2.069 1.473 H041 1TA 33 1TA H062 H3 H 0 0 N N N 24.367 40.547 19.920 -3.995 -1.803 -1.749 H062 1TA 34 1TA H063 H4 H 0 0 N N N 24.908 38.837 19.823 -2.306 -1.321 -2.039 H063 1TA 35 1TA H061 H5 H 0 0 N N N 24.879 39.856 18.343 -2.675 -2.604 -0.863 H061 1TA 36 1TA H081 H7 H 0 0 N N N 23.365 37.508 16.066 -3.097 0.707 -2.756 H081 1TA 37 1TA H082 H8 H 0 0 N N N 24.632 38.541 16.809 -3.733 2.240 -2.105 H082 1TA 38 1TA H092 H9 H 0 0 N N N 23.615 39.869 15.130 -1.218 2.202 -2.240 H092 1TA 39 1TA H091 H10 H 0 0 N N N 21.956 39.370 15.603 -1.821 2.431 -0.582 H091 1TA 40 1TA H101 H11 H 0 0 N N N 23.825 41.293 17.057 -0.968 -0.246 -1.777 H101 1TA 41 1TA H131 H12 H 0 0 N N N 21.316 41.468 19.977 -1.405 -1.786 1.629 H131 1TA 42 1TA H152 H13 H 0 0 N N N 21.262 43.836 19.021 0.527 -0.259 1.893 H152 1TA 43 1TA H151 H14 H 0 0 N N N 20.171 42.660 18.212 1.085 -1.886 1.418 H151 1TA 44 1TA H172 H15 H 0 0 N N N 23.777 43.343 17.897 -0.010 -1.469 -1.627 H172 1TA 45 1TA H171 H16 H 0 0 N N N 23.697 44.158 16.298 1.649 -1.082 -2.145 H171 1TA 46 1TA H173 H17 H 0 0 N N N 23.035 44.973 17.756 1.363 -2.400 -0.982 H173 1TA 47 1TA H181 H18 H 0 0 N N N 20.975 41.676 15.963 0.390 1.533 0.310 H181 1TA 48 1TA H192 H19 H 0 0 N N N 22.275 42.057 13.941 1.145 0.886 -2.592 H192 1TA 49 1TA H191 H20 H 0 0 N N N 23.421 43.123 14.822 1.139 2.488 -1.788 H191 1TA 50 1TA H201 H21 H 0 0 N N N 21.949 44.808 14.106 3.456 0.945 -1.921 H201 1TA 51 1TA H241 H22 H 0 0 N N N 17.409 45.404 14.698 5.176 0.560 -0.229 H241 1TA 52 1TA H243 H23 H 0 0 N N N 18.947 46.088 14.070 5.804 2.168 0.202 H243 1TA 53 1TA H242 H24 H 0 0 N N N 17.967 44.987 13.042 5.625 0.918 1.456 H242 1TA 54 1TA H251 H25 H 0 0 N N N 17.211 42.960 15.155 4.156 2.460 2.838 H251 1TA 55 1TA H253 H26 H 0 0 N N N 17.851 42.555 13.527 4.413 3.714 1.601 H253 1TA 56 1TA H252 H27 H 0 0 N N N 18.635 41.877 14.994 2.760 3.248 2.066 H252 1TA 57 1TA H282 H28 H 0 0 N N N 19.606 47.044 17.082 4.483 -1.351 1.596 H282 1TA 58 1TA H281 H29 H 0 0 N N N 20.410 46.023 18.322 3.158 -2.501 1.293 H281 1TA 59 1TA H311 H30 H 0 0 N N N 22.605 35.914 17.884 -5.496 1.841 -0.781 H311 1TA 60 1TA H141 H32 H 0 0 N N N 23.082 42.968 20.109 -0.397 -3.206 -0.006 H141 1TA 61 1TA H291 H33 H 0 0 N N N 22.076 47.894 17.270 5.301 -3.526 1.041 H291 1TA 62 # # 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 1TA O26 C20 SING N N 1 1TA O26 C23 SING N N 2 1TA C24 C23 SING N N 3 1TA C25 C23 SING N N 4 1TA C20 C19 SING N N 5 1TA C20 C21 SING N N 6 1TA C23 O22 SING N N 7 1TA C19 C18 SING N N 8 1TA O30 C27 DOUB N N 9 1TA O22 C21 SING N N 10 1TA C09 C08 SING N N 11 1TA C09 C10 SING N N 12 1TA C21 C27 SING N N 13 1TA C21 C16 SING N N 14 1TA C18 C10 SING N N 15 1TA C18 C16 SING N N 16 1TA C27 C28 SING N N 17 1TA C08 C07 SING N N 18 1TA C10 C11 SING N N 19 1TA C16 C17 SING N N 20 1TA C16 C15 SING N N 21 1TA C28 O29 SING N N 22 1TA F12 C11 SING N N 23 1TA C07 C31 DOUB N N 24 1TA C07 C05 SING N N 25 1TA C11 C05 SING N N 26 1TA C11 C13 SING N N 27 1TA C15 C13 SING N N 28 1TA C31 C02 SING N N 29 1TA C05 C06 SING N N 30 1TA C05 C04 SING N N 31 1TA C13 O14 SING N N 32 1TA C02 O01 DOUB N N 33 1TA C02 C03 SING N N 34 1TA C04 C03 DOUB N N 35 1TA C03 H031 SING N N 36 1TA C04 H041 SING N N 37 1TA C06 H062 SING N N 38 1TA C06 H063 SING N N 39 1TA C06 H061 SING N N 40 1TA C08 H081 SING N N 41 1TA C08 H082 SING N N 42 1TA C09 H092 SING N N 43 1TA C09 H091 SING N N 44 1TA C10 H101 SING N N 45 1TA C13 H131 SING N N 46 1TA C15 H152 SING N N 47 1TA C15 H151 SING N N 48 1TA C17 H172 SING N N 49 1TA C17 H171 SING N N 50 1TA C17 H173 SING N N 51 1TA C18 H181 SING N N 52 1TA C19 H192 SING N N 53 1TA C19 H191 SING N N 54 1TA C20 H201 SING N N 55 1TA C24 H241 SING N N 56 1TA C24 H243 SING N N 57 1TA C24 H242 SING N N 58 1TA C25 H251 SING N N 59 1TA C25 H253 SING N N 60 1TA C25 H252 SING N N 61 1TA C28 H282 SING N N 62 1TA C28 H281 SING N N 63 1TA C31 H311 SING N N 64 1TA O14 H141 SING N N 65 1TA O29 H291 SING N N 66 # # 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 1TA SMILES ACDLabs 12.01 "C1(=O)C=CC2(C)C(=C1)CCC3C2(C(O)CC4(C)C3CC5C4(C(CO)=O)OC(C)(C)O5)F" 1TA InChI InChI 1.03 "InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1" 1TA InChIKey InChI 1.03 YNDXUCZADRHECN-JNQJZLCISA-N 1TA SMILES_CANONICAL CACTVS 3.385 "CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO" 1TA SMILES CACTVS 3.385 "CC1(C)O[CH]2C[CH]3[CH]4CCC5=CC(=O)C=C[C]5(C)[C]4(F)[CH](O)C[C]3(C)[C]2(O1)C(=O)CO" 1TA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O" 1TA SMILES "OpenEye OEToolkits" 2.0.6 "CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 1TA "SYSTEMATIC NAME" ACDLabs 12.01 "(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one" 1TA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{R},13~{S})-12-fluoranyl-6,6,9,13-tetramethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-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 1TA "Create component" 2017-01-18 RCSB 1TA "Initial release" 2017-04-26 RCSB 1TA "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1TA _pdbx_chem_comp_synonyms.name "(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##