data_6SB # _chem_comp.id 6SB _chem_comp.name Taurodeoxycholate _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H45 N O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,12-bis(oxidanyl)-2,3,4,5,6 ,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-14 _chem_comp.pdbx_modified_date 2020-06-17 _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 499.704 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6SB _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 5KEW _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 6SB S01 S1 S 0 1 N N N -31.357 26.238 -21.948 9.611 -0.082 -0.045 S01 6SB 1 6SB O02 O1 O 0 1 N N N -27.997 17.210 -22.988 -2.878 1.776 -1.367 O02 6SB 2 6SB O03 O2 O 0 1 N N N -22.965 15.270 -20.053 -8.455 0.941 -2.119 O03 6SB 3 6SB O04 O3 O 0 1 N N N -33.152 21.698 -20.737 4.454 -0.191 -1.335 O04 6SB 4 6SB O05 O4 O 0 1 N N N -31.864 27.656 -21.830 9.854 0.939 -1.003 O05 6SB 5 6SB O06 O5 O 0 1 N N N -31.492 26.000 -23.434 9.750 -1.455 -0.387 O06 6SB 6 6SB O07 O6 O 0 1 N N N -29.919 26.126 -21.503 10.668 0.148 1.025 O07 6SB 7 6SB N08 N1 N 0 1 N N N -32.400 23.082 -22.423 5.608 0.234 0.512 N08 6SB 8 6SB C09 C1 C 0 1 N N R -29.881 16.280 -22.087 -1.834 0.153 0.079 C09 6SB 9 6SB C10 C2 C 0 1 N N S -29.357 15.922 -20.618 -2.711 -0.914 -0.632 C10 6SB 10 6SB C11 C3 C 0 1 N N R -28.551 14.601 -20.520 -3.926 -1.145 0.245 C11 6SB 11 6SB C12 C4 C 0 1 N N S -27.320 14.553 -21.630 -4.721 0.169 0.279 C12 6SB 12 6SB C13 C5 C 0 1 N N S -26.427 13.289 -21.484 -5.957 -0.014 1.161 C13 6SB 13 6SB C14 C6 C 0 1 N N R -30.686 17.653 -21.824 -0.505 0.066 -0.664 C14 6SB 14 6SB C15 C7 C 0 1 N N S -28.817 16.181 -23.127 -2.572 1.474 -0.004 C15 6SB 15 6SB C16 C8 C 0 1 N N N -27.894 14.724 -23.012 -3.873 1.323 0.803 C16 6SB 16 6SB C17 C9 C 0 1 N N R -25.977 13.059 -20.011 -6.839 -1.119 0.575 C17 6SB 17 6SB C18 C10 C 0 1 N N N -30.613 16.192 -19.650 -1.735 -2.091 -0.746 C18 6SB 18 6SB C19 C11 C 0 1 N N N -28.094 14.368 -19.113 -4.807 -2.248 -0.346 C19 6SB 19 6SB C20 C12 C 0 1 N N N -31.391 17.396 -20.265 -0.404 -1.400 -1.153 C20 6SB 20 6SB C21 C13 C 0 1 N N N -27.226 13.034 -18.992 -6.050 -2.430 0.528 C21 6SB 21 6SB C22 C14 C 0 1 N N N -25.190 13.393 -22.416 -6.748 1.296 1.208 C22 6SB 22 6SB C23 C15 C 0 1 N N N -30.894 15.197 -22.462 -1.634 -0.237 1.545 C23 6SB 23 6SB C24 C16 C 0 1 N N R -31.649 17.955 -22.750 0.653 0.390 0.283 C24 6SB 24 6SB C25 C17 C 0 1 N N N -25.001 14.129 -19.537 -7.267 -0.732 -0.842 C25 6SB 25 6SB C26 C18 C 0 1 N N N -27.227 12.049 -21.910 -5.523 -0.402 2.575 C26 6SB 26 6SB C27 C19 C 0 1 N N N -24.191 14.451 -21.942 -7.176 1.684 -0.208 C27 6SB 27 6SB C28 C20 C 0 1 N N R -23.768 14.218 -20.473 -8.056 0.578 -0.796 C28 6SB 28 6SB C29 C21 C 0 1 N N N -32.482 19.282 -22.292 1.982 0.147 -0.435 C29 6SB 29 6SB C30 C22 C 0 1 N N N -30.987 18.234 -24.146 0.566 1.855 0.713 C30 6SB 30 6SB C31 C23 C 0 1 N N N -31.595 20.573 -22.158 3.137 0.350 0.547 C31 6SB 31 6SB C32 C24 C 0 1 N N N -32.450 21.799 -21.684 4.446 0.111 -0.161 C32 6SB 32 6SB C33 C25 C 0 1 N N N -33.221 24.213 -21.957 6.880 0.002 -0.176 C33 6SB 33 6SB C34 C26 C 0 1 N N N -32.404 25.092 -20.997 8.035 0.205 0.806 C34 6SB 34 6SB H021 H1 H 0 0 N N N -28.491 18.019 -23.049 -3.379 2.595 -1.485 H021 6SB 35 6SB H031 H2 H 0 0 N N N -22.704 15.129 -19.151 -8.961 1.763 -2.167 H031 6SB 36 6SB H081 H3 H 0 0 N N N -31.816 23.179 -23.229 5.601 0.477 1.451 H081 6SB 37 6SB H101 H4 H 0 0 N N N -28.639 16.719 -20.374 -3.015 -0.562 -1.618 H101 6SB 38 6SB H111 H5 H 0 0 N N N -29.235 13.783 -20.790 -3.608 -1.427 1.248 H111 6SB 39 6SB H121 H6 H 0 0 N N N -26.685 15.426 -21.420 -5.043 0.414 -0.733 H121 6SB 40 6SB H141 H7 H 0 0 N N N -29.955 18.468 -21.717 -0.502 0.749 -1.513 H141 6SB 41 6SB H151 H8 H 0 0 N N N -29.288 16.171 -24.121 -1.961 2.269 0.424 H151 6SB 42 6SB H161 H9 H 0 0 N N N -28.545 13.867 -23.239 -4.446 2.248 0.733 H161 6SB 43 6SB H162 H10 H 0 0 N N N -27.071 14.762 -23.741 -3.625 1.138 1.848 H162 6SB 44 6SB H171 H11 H 0 0 N N N -25.480 12.079 -19.952 -7.722 -1.248 1.200 H171 6SB 45 6SB H182 H12 H 0 0 N N N -31.259 15.303 -19.608 -1.628 -2.598 0.213 H182 6SB 46 6SB H181 H13 H 0 0 N N N -30.266 16.441 -18.636 -2.061 -2.789 -1.516 H181 6SB 47 6SB H192 H14 H 0 0 N N N -27.482 15.223 -18.790 -5.110 -1.969 -1.355 H192 6SB 48 6SB H191 H15 H 0 0 N N N -28.976 14.281 -18.461 -4.247 -3.182 -0.379 H191 6SB 49 6SB H202 H16 H 0 0 N N N -31.273 18.291 -19.637 -0.286 -1.426 -2.237 H202 6SB 50 6SB H201 H17 H 0 0 N N N -32.460 17.154 -20.361 0.438 -1.898 -0.673 H201 6SB 51 6SB H211 H18 H 0 0 N N N -27.863 12.168 -19.226 -5.747 -2.707 1.538 H211 6SB 52 6SB H212 H19 H 0 0 N N N -26.848 12.944 -17.963 -6.677 -3.216 0.108 H212 6SB 53 6SB H221 H20 H 0 0 N N N -25.531 13.657 -23.428 -7.632 1.164 1.832 H221 6SB 54 6SB H222 H21 H 0 0 N N N -24.684 12.416 -22.443 -6.122 2.083 1.627 H222 6SB 55 6SB H233 H22 H 0 0 N N N -31.721 15.201 -21.737 -0.997 0.501 2.033 H233 6SB 56 6SB H231 H23 H 0 0 N N N -31.288 15.397 -23.469 -2.601 -0.270 2.047 H231 6SB 57 6SB H232 H24 H 0 0 N N N -30.401 14.214 -22.449 -1.162 -1.217 1.599 H232 6SB 58 6SB H241 H25 H 0 0 N N N -32.368 17.130 -22.863 0.593 -0.251 1.163 H241 6SB 59 6SB H251 H26 H 0 0 N N N -24.662 13.881 -18.520 -6.383 -0.601 -1.466 H251 6SB 60 6SB H252 H27 H 0 0 N N N -25.514 15.102 -19.525 -7.894 -1.519 -1.260 H252 6SB 61 6SB H263 H28 H 0 0 N N N -28.114 11.945 -21.267 -4.894 0.385 2.991 H263 6SB 62 6SB H262 H29 H 0 0 N N N -27.544 12.160 -22.957 -6.405 -0.532 3.203 H262 6SB 63 6SB H261 H30 H 0 0 N N N -26.596 11.154 -21.811 -4.961 -1.335 2.540 H261 6SB 64 6SB H272 H31 H 0 0 N N N -23.297 14.410 -22.582 -7.738 2.617 -0.175 H272 6SB 65 6SB H271 H32 H 0 0 N N N -24.656 15.444 -22.026 -6.292 1.814 -0.832 H271 6SB 66 6SB H281 H33 H 0 0 N N N -23.220 13.266 -20.416 -8.940 0.448 -0.173 H281 6SB 67 6SB H291 H34 H 0 0 N N N -33.265 19.475 -23.040 2.006 -0.873 -0.820 H291 6SB 68 6SB H292 H35 H 0 0 N N N -32.949 19.079 -21.317 2.081 0.850 -1.263 H292 6SB 69 6SB H302 H36 H 0 0 N N N -30.421 17.347 -24.468 -0.383 2.029 1.221 H302 6SB 70 6SB H303 H37 H 0 0 N N N -31.770 18.457 -24.885 1.388 2.085 1.390 H303 6SB 71 6SB H301 H38 H 0 0 N N N -30.305 19.093 -24.063 0.629 2.496 -0.166 H301 6SB 72 6SB H311 H39 H 0 0 N N N -30.797 20.386 -21.424 3.112 1.370 0.931 H311 6SB 73 6SB H312 H40 H 0 0 N N N -31.147 20.804 -23.136 3.038 -0.352 1.375 H312 6SB 74 6SB H332 H41 H 0 0 N N N -33.538 24.814 -22.822 6.905 -1.018 -0.560 H332 6SB 75 6SB H331 H42 H 0 0 N N N -34.108 23.828 -21.433 6.979 0.705 -1.004 H331 6SB 76 6SB H341 H43 H 0 0 N N N -33.089 25.668 -20.358 7.936 -0.497 1.634 H341 6SB 77 6SB H342 H44 H 0 0 N N N -31.767 24.452 -20.369 8.011 1.225 1.190 H342 6SB 78 6SB H1 H45 H 0 1 N N N -29.370 25.925 -22.252 11.576 0.028 0.713 H1 6SB 79 # # 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 6SB C30 C24 SING N N 1 6SB O06 S01 DOUB N N 2 6SB C15 C16 SING N N 3 6SB C15 O02 SING N N 4 6SB C15 C09 SING N N 5 6SB C16 C12 SING N N 6 6SB C24 C29 SING N N 7 6SB C24 C14 SING N N 8 6SB C23 C09 SING N N 9 6SB N08 C33 SING N N 10 6SB N08 C32 SING N N 11 6SB C22 C27 SING N N 12 6SB C22 C13 SING N N 13 6SB C29 C31 SING N N 14 6SB C31 C32 SING N N 15 6SB C09 C14 SING N N 16 6SB C09 C10 SING N N 17 6SB C33 C34 SING N N 18 6SB S01 O05 DOUB N N 19 6SB S01 O07 SING N N 20 6SB S01 C34 SING N N 21 6SB C27 C28 SING N N 22 6SB C26 C13 SING N N 23 6SB C14 C20 SING N N 24 6SB C32 O04 DOUB N N 25 6SB C12 C13 SING N N 26 6SB C12 C11 SING N N 27 6SB C13 C17 SING N N 28 6SB C10 C11 SING N N 29 6SB C10 C18 SING N N 30 6SB C11 C19 SING N N 31 6SB C28 O03 SING N N 32 6SB C28 C25 SING N N 33 6SB C20 C18 SING N N 34 6SB C17 C25 SING N N 35 6SB C17 C21 SING N N 36 6SB C19 C21 SING N N 37 6SB O02 H021 SING N N 38 6SB O03 H031 SING N N 39 6SB N08 H081 SING N N 40 6SB C10 H101 SING N N 41 6SB C11 H111 SING N N 42 6SB C12 H121 SING N N 43 6SB C14 H141 SING N N 44 6SB C15 H151 SING N N 45 6SB C16 H161 SING N N 46 6SB C16 H162 SING N N 47 6SB C17 H171 SING N N 48 6SB C18 H182 SING N N 49 6SB C18 H181 SING N N 50 6SB C19 H192 SING N N 51 6SB C19 H191 SING N N 52 6SB C20 H202 SING N N 53 6SB C20 H201 SING N N 54 6SB C21 H211 SING N N 55 6SB C21 H212 SING N N 56 6SB C22 H221 SING N N 57 6SB C22 H222 SING N N 58 6SB C23 H233 SING N N 59 6SB C23 H231 SING N N 60 6SB C23 H232 SING N N 61 6SB C24 H241 SING N N 62 6SB C25 H251 SING N N 63 6SB C25 H252 SING N N 64 6SB C26 H263 SING N N 65 6SB C26 H262 SING N N 66 6SB C26 H261 SING N N 67 6SB C27 H272 SING N N 68 6SB C27 H271 SING N N 69 6SB C28 H281 SING N N 70 6SB C29 H291 SING N N 71 6SB C29 H292 SING N N 72 6SB C30 H302 SING N N 73 6SB C30 H303 SING N N 74 6SB C30 H301 SING N N 75 6SB C31 H311 SING N N 76 6SB C31 H312 SING N N 77 6SB C33 H332 SING N N 78 6SB C33 H331 SING N N 79 6SB C34 H341 SING N N 80 6SB C34 H342 SING N N 81 6SB O07 H1 SING N N 82 # # 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 6SB InChI InChI 1.03 "InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1" 6SB InChIKey InChI 1.03 AWDRATDZQPNJFN-VAYUFCLWSA-N 6SB SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCC(=O)NCC[S](O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C" 6SB SMILES CACTVS 3.385 "C[CH](CCC(=O)NCC[S](O)(=O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C" 6SB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C" 6SB SMILES "OpenEye OEToolkits" 2.0.5 "CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C" # _pdbx_chem_comp_identifier.comp_id 6SB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6SB "Create component" 2016-06-14 RCSB 6SB "Initial release" 2016-07-20 RCSB 6SB "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6SB _pdbx_chem_comp_synonyms.name "2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##