data_5D5 # _chem_comp.id 5D5 _chem_comp.name "2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid" _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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-08 _chem_comp.pdbx_modified_date 2016-04-08 _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 5D5 _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 5DLW _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 5D5 C1 C1 C 0 1 N N N -4.096 -11.439 7.499 -6.661 1.842 0.773 C1 5D5 1 5D5 C2 C2 C 0 1 N N N -2.766 -11.025 6.893 -7.057 1.941 -0.702 C2 5D5 2 5D5 C3 C3 C 0 1 N N R -1.710 -11.974 7.427 -7.974 0.771 -1.064 C3 5D5 3 5D5 C4 C4 C 0 1 N N N -1.570 -11.681 8.923 -7.239 -0.548 -0.820 C4 5D5 4 5D5 C5 C5 C 0 1 N N S -2.895 -12.024 9.617 -6.843 -0.647 0.655 C5 5D5 5 5D5 C6 C6 C 0 1 N N N -2.738 -11.794 11.118 -6.108 -1.966 0.898 C6 5D5 6 5D5 C7 C7 C 0 1 N N S -2.881 -10.342 11.542 -4.849 -2.018 0.029 C7 5D5 7 5D5 C8 C8 C 0 1 N N R -4.176 -9.732 11.018 -3.931 -0.850 0.393 C8 5D5 8 5D5 C9 C9 C 0 1 N N S -4.208 -9.853 9.492 -4.672 0.472 0.137 C9 5D5 9 5D5 C10 C10 C 0 1 N N S -4.149 -11.329 9.036 -5.924 0.523 1.014 C10 5D5 10 5D5 C11 C11 C 0 1 N N N -5.360 -9.043 8.861 -3.789 1.677 0.442 C11 5D5 11 5D5 O3 O1 O 0 1 N N N -0.482 -11.781 6.736 -8.343 0.863 -2.441 O3 5D5 12 5D5 O25 O2 O 0 1 N N N -9.629 -4.065 13.536 4.503 -0.355 -1.316 O25 5D5 13 5D5 C24 C12 C 0 1 N N N -8.485 -3.775 13.859 4.497 0.135 -0.207 C24 5D5 14 5D5 N26 N1 N 0 1 N N N -7.920 -4.101 15.023 5.661 0.363 0.434 N26 5D5 15 5D5 C25 C13 C 0 1 N N N -8.555 -5.032 15.930 6.931 0.020 -0.209 C25 5D5 16 5D5 C26 C14 C 0 1 N N N -9.246 -4.376 17.112 8.089 0.378 0.725 C26 5D5 17 5D5 S27 S1 S 0 1 N N N -10.572 -5.276 17.574 9.663 -0.046 -0.072 S27 5D5 18 5D5 O30 O3 O 0 1 N N N -10.095 -6.532 18.205 9.799 -1.456 -0.186 O30 5D5 19 5D5 O28 O4 O 0 1 N N N -11.429 -5.578 16.401 9.904 0.806 -1.183 O28 5D5 20 5D5 O29 O5 O 0 1 N N N -11.409 -4.511 18.528 10.723 0.353 0.944 O29 5D5 21 5D5 C23 C15 C 0 1 N N N -7.603 -3.080 12.863 3.190 0.487 0.455 C23 5D5 22 5D5 C22 C16 C 0 1 N N N -6.449 -3.995 12.432 2.033 0.129 -0.479 C22 5D5 23 5D5 C20 C17 C 0 1 N N R -6.816 -5.321 11.728 0.706 0.487 0.193 C20 5D5 24 5D5 C21 C18 C 0 1 N N N -7.471 -5.092 10.365 0.621 2.004 0.379 C21 5D5 25 5D5 C17 C19 C 0 1 N N R -5.567 -6.215 11.581 -0.455 0.016 -0.686 C17 5D5 26 5D5 C13 C20 C 0 1 N N R -5.657 -7.608 10.923 -1.787 0.306 -0.002 C13 5D5 27 5D5 C18 C21 C 0 1 N N N -6.931 -8.336 11.373 -1.617 0.225 1.516 C18 5D5 28 5D5 C14 C22 C 0 1 N N S -4.359 -8.259 11.398 -2.698 -0.853 -0.491 C14 5D5 29 5D5 C15 C23 C 0 1 N N N -4.297 -7.896 12.871 -1.769 -2.062 -0.339 C15 5D5 30 5D5 C16 C24 C 0 1 N N N -4.969 -6.532 12.952 -0.408 -1.523 -0.857 C16 5D5 31 5D5 C12 C25 C 0 1 N N N -5.573 -7.632 9.416 -2.467 1.615 -0.341 C12 5D5 32 5D5 C19 C26 C 0 1 N N N -5.409 -12.113 9.485 -5.523 0.425 2.487 C19 5D5 33 5D5 O7 O6 O 0 1 N N N -2.870 -10.374 12.970 -4.164 -3.251 0.256 O7 5D5 34 5D5 H1 H1 H 0 1 N N N -4.882 -10.795 7.079 -6.009 2.676 1.030 H1 5D5 35 5D5 H2 H2 H 0 1 N N N -4.292 -12.485 7.221 -7.557 1.877 1.393 H2 5D5 36 5D5 H3 H3 H 0 1 N N N -2.525 -9.992 7.184 -7.582 2.881 -0.875 H3 5D5 37 5D5 H4 H4 H 0 1 N N N -2.814 -11.095 5.796 -6.161 1.905 -1.322 H4 5D5 38 5D5 H5 H5 H 0 1 N N N -2.061 -13.009 7.300 -8.871 0.807 -0.445 H5 5D5 39 5D5 H6 H6 H 0 1 N N N -0.761 -12.294 9.346 -7.893 -1.382 -1.077 H6 5D5 40 5D5 H7 H7 H 0 1 N N N -1.339 -10.616 9.072 -6.343 -0.585 -1.439 H7 5D5 41 5D5 H8 H8 H 0 1 N N N -3.048 -13.105 9.480 -7.739 -0.610 1.276 H8 5D5 42 5D5 H9 H9 H 0 1 N N N -3.506 -12.383 11.640 -5.826 -2.037 1.949 H9 5D5 43 5D5 H10 H10 H 0 1 N N N -1.740 -12.145 11.419 -6.761 -2.799 0.640 H10 5D5 44 5D5 H11 H11 H 0 1 N N N -2.026 -9.764 11.160 -5.130 -1.946 -1.022 H11 5D5 45 5D5 H12 H12 H 0 1 N N N -5.021 -10.303 11.429 -3.635 -0.927 1.439 H12 5D5 46 5D5 H13 H13 H 0 1 N N N -3.279 -9.388 9.130 -4.973 0.510 -0.910 H13 5D5 47 5D5 H14 H14 H 0 1 N N N -6.291 -9.608 9.013 -4.323 2.588 0.169 H14 5D5 48 5D5 H15 H15 H 0 1 N N N -5.157 -8.953 7.784 -3.571 1.699 1.509 H15 5D5 49 5D5 H16 H16 H 0 1 N N N 0.172 -12.380 7.078 -8.814 1.676 -2.669 H16 5D5 50 5D5 H17 H17 H 0 1 N N N -7.041 -3.694 15.273 5.657 0.755 1.322 H17 5D5 51 5D5 H18 H18 H 0 1 N N N -9.306 -5.605 15.366 6.954 -1.048 -0.423 H18 5D5 52 5D5 H19 H19 H 0 1 N N N -7.785 -5.716 16.317 7.030 0.579 -1.140 H19 5D5 53 5D5 H20 H20 H 0 1 N N N -8.541 -4.309 17.954 8.067 1.447 0.938 H20 5D5 54 5D5 H21 H21 H 0 1 N N N -9.574 -3.366 16.827 7.991 -0.180 1.656 H21 5D5 55 5D5 H22 H22 H 0 1 N N N -7.190 -2.168 13.320 3.092 -0.071 1.386 H22 5D5 56 5D5 H23 H23 H 0 1 N N N -8.199 -2.809 11.979 3.168 1.556 0.668 H23 5D5 57 5D5 H24 H24 H 0 1 N N N -5.875 -4.249 13.335 2.131 0.688 -1.410 H24 5D5 58 5D5 H25 H25 H 0 1 N N N -5.813 -3.421 11.742 2.055 -0.939 -0.692 H25 5D5 59 5D5 H26 H26 H 0 1 N N N -7.537 -5.852 12.367 0.647 -0.002 1.165 H26 5D5 60 5D5 H27 H27 H 0 1 N N N -8.359 -4.454 10.487 1.448 2.339 1.006 H27 5D5 61 5D5 H28 H28 H 0 1 N N N -6.754 -4.599 9.692 0.680 2.493 -0.593 H28 5D5 62 5D5 H29 H29 H 0 1 N N N -7.771 -6.059 9.935 -0.324 2.259 0.858 H29 5D5 63 5D5 H30 H30 H 0 1 N N N -4.817 -5.638 11.021 -0.414 0.506 -1.659 H30 5D5 64 5D5 H31 H31 H 0 1 N N N -6.995 -8.320 12.471 -1.161 -0.729 1.780 H31 5D5 65 5D5 H32 H32 H 0 1 N N N -7.811 -7.832 10.947 -0.977 1.040 1.854 H32 5D5 66 5D5 H33 H33 H 0 1 N N N -6.901 -9.378 11.023 -2.593 0.306 1.995 H33 5D5 67 5D5 H34 H34 H 0 1 N N N -3.541 -7.711 10.908 -2.978 -0.704 -1.534 H34 5D5 68 5D5 H35 H35 H 0 1 N N N -4.841 -8.635 13.477 -1.693 -2.361 0.706 H35 5D5 69 5D5 H36 H36 H 0 1 N N N -3.254 -7.837 13.214 -2.114 -2.893 -0.955 H36 5D5 70 5D5 H37 H37 H 0 1 N N N -4.227 -5.766 13.221 -0.280 -1.778 -1.909 H37 5D5 71 5D5 H38 H38 H 0 1 N N N -5.766 -6.553 13.710 0.409 -1.940 -0.268 H38 5D5 72 5D5 H39 H39 H 0 1 N N N -4.731 -6.998 9.100 -2.668 1.638 -1.412 H39 5D5 73 5D5 H40 H40 H 0 1 N N N -6.510 -7.229 9.004 -1.832 2.457 -0.064 H40 5D5 74 5D5 H41 H41 H 0 1 N N N -5.498 -12.068 10.580 -6.417 0.460 3.110 H41 5D5 75 5D5 H42 H42 H 0 1 N N N -6.303 -11.665 9.026 -4.998 -0.515 2.659 H42 5D5 76 5D5 H43 H43 H 0 1 N N N -5.320 -13.162 9.167 -4.869 1.258 2.743 H43 5D5 77 5D5 H44 H44 H 0 1 N N N -2.055 -10.757 13.272 -4.688 -4.037 0.046 H44 5D5 78 5D5 H45 H45 H 0 1 N N N -12.280 -4.399 18.166 11.629 0.183 0.654 H45 5D5 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 5D5 O3 C3 SING N N 1 5D5 C2 C3 SING N N 2 5D5 C2 C1 SING N N 3 5D5 C3 C4 SING N N 4 5D5 C1 C10 SING N N 5 5D5 C11 C12 SING N N 6 5D5 C11 C9 SING N N 7 5D5 C4 C5 SING N N 8 5D5 C10 C19 SING N N 9 5D5 C10 C9 SING N N 10 5D5 C10 C5 SING N N 11 5D5 C12 C13 SING N N 12 5D5 C9 C8 SING N N 13 5D5 C5 C6 SING N N 14 5D5 C21 C20 SING N N 15 5D5 C13 C18 SING N N 16 5D5 C13 C14 SING N N 17 5D5 C13 C17 SING N N 18 5D5 C8 C14 SING N N 19 5D5 C8 C7 SING N N 20 5D5 C6 C7 SING N N 21 5D5 C14 C15 SING N N 22 5D5 C7 O7 SING N N 23 5D5 C17 C20 SING N N 24 5D5 C17 C16 SING N N 25 5D5 C20 C22 SING N N 26 5D5 C22 C23 SING N N 27 5D5 C23 C24 SING N N 28 5D5 C15 C16 SING N N 29 5D5 O25 C24 DOUB N N 30 5D5 C24 N26 SING N N 31 5D5 N26 C25 SING N N 32 5D5 C25 C26 SING N N 33 5D5 O28 S27 DOUB N N 34 5D5 C26 S27 SING N N 35 5D5 S27 O30 DOUB N N 36 5D5 S27 O29 SING N N 37 5D5 C1 H1 SING N N 38 5D5 C1 H2 SING N N 39 5D5 C2 H3 SING N N 40 5D5 C2 H4 SING N N 41 5D5 C3 H5 SING N N 42 5D5 C4 H6 SING N N 43 5D5 C4 H7 SING N N 44 5D5 C5 H8 SING N N 45 5D5 C6 H9 SING N N 46 5D5 C6 H10 SING N N 47 5D5 C7 H11 SING N N 48 5D5 C8 H12 SING N N 49 5D5 C9 H13 SING N N 50 5D5 C11 H14 SING N N 51 5D5 C11 H15 SING N N 52 5D5 O3 H16 SING N N 53 5D5 N26 H17 SING N N 54 5D5 C25 H18 SING N N 55 5D5 C25 H19 SING N N 56 5D5 C26 H20 SING N N 57 5D5 C26 H21 SING N N 58 5D5 C23 H22 SING N N 59 5D5 C23 H23 SING N N 60 5D5 C22 H24 SING N N 61 5D5 C22 H25 SING N N 62 5D5 C20 H26 SING N N 63 5D5 C21 H27 SING N N 64 5D5 C21 H28 SING N N 65 5D5 C21 H29 SING N N 66 5D5 C17 H30 SING N N 67 5D5 C18 H31 SING N N 68 5D5 C18 H32 SING N N 69 5D5 C18 H33 SING N N 70 5D5 C14 H34 SING N N 71 5D5 C15 H35 SING N N 72 5D5 C15 H36 SING N N 73 5D5 C16 H37 SING N N 74 5D5 C16 H38 SING N N 75 5D5 C12 H39 SING N N 76 5D5 C12 H40 SING N N 77 5D5 C19 H41 SING N N 78 5D5 C19 H42 SING N N 79 5D5 C19 H43 SING N N 80 5D5 O7 H44 SING N N 81 5D5 O29 H45 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 5D5 SMILES ACDLabs 12.01 "C1C4(C(CC(C1)O)CC(O)C3C2C(C(C(CCC(=O)NCCS(=O)(O)=O)C)CC2)(C)CCC34)C" 5D5 InChI InChI 1.03 "InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1" 5D5 InChIKey InChI 1.03 BHTRKEVKTKCXOH-LBSADWJPSA-N 5D5 SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCC(=O)NCC[S](O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C" 5D5 SMILES CACTVS 3.385 "C[CH](CCC(=O)NCC[S](O)(=O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C" 5D5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C" 5D5 SMILES "OpenEye OEToolkits" 1.9.2 "CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)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 5D5 "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid" 5D5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-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 5D5 "Create component" 2015-09-08 EBI 5D5 "Initial release" 2016-04-13 RCSB #