data_9L1 # _chem_comp.id 9L1 _chem_comp.name "5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H45 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-19 _chem_comp.pdbx_modified_date 2017-06-30 _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 539.703 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9L1 _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 5Q0M _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 9L1 C4 C1 C 0 1 Y N N -3.395 43.392 3.419 -6.932 1.386 0.285 C4 9L1 1 9L1 C5 C2 C 0 1 Y N N -2.229 43.535 4.169 -8.198 0.904 -0.054 C5 9L1 2 9L1 C6 C3 C 0 1 Y N N -1.986 44.727 4.845 -8.404 -0.467 -0.198 C6 9L1 3 9L1 C8 C4 C 0 1 N N N -1.241 42.420 4.250 -9.318 1.846 -0.260 C8 9L1 4 9L1 C15 C5 C 0 1 N N R -11.267 41.061 -4.651 4.908 0.725 -0.862 C15 9L1 5 9L1 C17 C6 C 0 1 N N N -9.547 40.311 -2.836 2.660 0.515 -2.119 C17 9L1 6 9L1 C20 C7 C 0 1 N N R -9.187 42.548 -1.937 1.391 -0.346 -0.165 C20 9L1 7 9L1 C21 C8 C 0 1 N N N -11.060 43.699 -3.393 3.475 -0.637 1.340 C21 9L1 8 9L1 C22 C9 C 0 1 N N N -11.539 41.903 -1.772 2.718 1.623 0.613 C22 9L1 9 9L1 C24 C10 C 0 1 N N S -12.622 42.021 -6.606 6.985 0.793 0.525 C24 9L1 10 9L1 C26 C11 C 0 1 N N N -11.862 39.608 -6.655 7.066 1.425 -1.905 C26 9L1 11 9L1 C28 C12 C 0 1 N N R -12.112 40.845 -7.480 7.836 0.742 -0.746 C28 9L1 12 9L1 C1 C13 C 0 1 Y N N -2.906 45.770 4.774 -7.345 -1.352 -0.002 C1 9L1 13 9L1 C11 C14 C 0 1 N N N -2.652 47.053 5.484 -7.558 -2.806 -0.153 C11 9L1 14 9L1 C14 C15 C 0 1 N N S -10.148 41.417 -3.701 3.613 -0.042 -1.056 C14 9L1 15 9L1 C16 C16 C 0 1 N N R -10.472 42.488 -2.731 2.779 0.140 0.240 C16 9L1 16 9L1 C18 C17 C 0 1 N N S -11.600 42.300 -5.468 5.671 0.048 0.287 C18 9L1 17 9L1 C19 C18 C 0 1 N N N -10.849 39.899 -5.556 5.746 0.687 -2.140 C19 9L1 18 9L1 C2 C19 C 0 1 Y N N -4.065 45.618 4.022 -6.082 -0.862 0.337 C2 9L1 19 9L1 C23 C20 C 0 1 N N N -8.788 41.073 -1.753 1.282 -0.055 -1.683 C23 9L1 20 9L1 C25 C21 C 0 1 N N N -12.018 43.429 -4.562 4.846 0.021 1.569 C25 9L1 21 9L1 C27 C22 C 0 1 N N R -9.092 43.330 -0.605 0.314 0.424 0.601 C27 9L1 22 9L1 C29 C23 C 0 1 N N N -12.786 43.252 -7.513 7.747 0.132 1.675 C29 9L1 23 9L1 C3 C24 C 0 1 Y N N -4.316 44.436 3.345 -5.879 0.503 0.473 C3 9L1 24 9L1 C30 C25 C 0 1 N N N -13.996 41.670 -6.019 6.687 2.251 0.881 C30 9L1 25 9L1 C31 C26 C 0 1 N N N -7.628 43.287 -0.122 -1.069 -0.032 0.133 C31 9L1 26 9L1 C32 C27 C 0 1 N N N -9.559 44.763 -0.699 0.461 0.152 2.100 C32 9L1 27 9L1 C33 C28 C 0 1 N N N -10.891 41.209 -8.317 8.126 -0.714 -1.116 C33 9L1 28 9L1 C34 C29 C 0 1 N N N -11.535 43.596 -8.320 8.043 -1.326 1.319 C34 9L1 29 9L1 C35 C30 C 0 1 N N N -7.419 43.848 1.276 -2.143 0.825 0.808 C35 9L1 30 9L1 C36 C31 C 0 1 N N R -11.121 42.427 -9.175 8.888 -1.388 0.027 C36 9L1 31 9L1 C37 C32 C 0 1 N N N -6.095 43.456 1.882 -3.506 0.376 0.347 C37 9L1 32 9L1 N7 N1 N 0 1 N N N -5.535 44.430 2.625 -4.611 0.991 0.812 N7 9L1 33 9L1 O10 O1 O 0 1 N N N -1.536 41.364 3.540 -9.137 3.040 -0.135 O10 9L1 34 9L1 O12 O2 O 0 1 N N N -3.374 48.030 5.312 -6.635 -3.576 0.017 O12 9L1 35 9L1 O13 O3 O 0 1 N N N -1.631 47.039 6.306 -8.777 -3.277 -0.481 O13 9L1 36 9L1 O38 O4 O 0 1 N N N -9.933 42.729 -9.915 9.159 -2.752 -0.300 O38 9L1 37 9L1 O39 O5 O 0 1 N N N -5.596 42.345 1.697 -3.608 -0.539 -0.443 O39 9L1 38 9L1 O9 O6 O 0 1 N N N -0.232 42.503 4.940 -10.538 1.379 -0.587 O9 9L1 39 9L1 H1 H1 H 0 1 N N N -3.586 42.468 2.893 -6.772 2.448 0.396 H1 9L1 40 9L1 H2 H2 H 0 1 N N N -1.083 44.843 5.425 -9.382 -0.843 -0.460 H2 9L1 41 9L1 H3 H3 H 0 1 N N N -12.153 40.763 -4.072 4.687 1.759 -0.598 H3 9L1 42 9L1 H4 H4 H 0 1 N N N -10.337 39.685 -2.395 2.651 1.605 -2.096 H4 9L1 43 9L1 H5 H5 H 0 1 N N N -8.864 39.680 -3.424 2.930 0.154 -3.111 H5 9L1 44 9L1 H6 H6 H 0 1 N N N -8.430 42.989 -2.603 1.295 -1.416 0.022 H6 9L1 45 9L1 H7 H7 H 0 1 N N N -10.229 44.311 -3.773 2.885 -0.593 2.256 H7 9L1 46 9L1 H8 H8 H 0 1 N N N -11.613 44.265 -2.629 3.607 -1.675 1.035 H8 9L1 47 9L1 H9 H9 H 0 1 N N N -11.818 42.662 -1.026 3.724 1.985 0.826 H9 9L1 48 9L1 H10 H10 H 0 1 N N N -12.429 41.611 -2.348 2.296 2.189 -0.217 H10 9L1 49 9L1 H11 H11 H 0 1 N N N -11.128 41.020 -1.261 2.092 1.750 1.496 H11 9L1 50 9L1 H12 H12 H 0 1 N N N -12.807 39.279 -6.199 6.859 2.461 -1.635 H12 9L1 51 9L1 H13 H13 H 0 1 N N N -11.472 38.811 -7.305 7.663 1.400 -2.817 H13 9L1 52 9L1 H14 H14 H 0 1 N N N -12.922 40.604 -8.185 8.775 1.268 -0.574 H14 9L1 53 9L1 H15 H15 H 0 1 N N N -9.325 41.797 -4.324 3.821 -1.094 -1.247 H15 9L1 54 9L1 H16 H16 H 0 1 N N N -10.668 42.614 -5.960 5.896 -0.980 0.004 H16 9L1 55 9L1 H17 H17 H 0 1 N N N -10.734 38.997 -4.938 5.953 -0.350 -2.408 H17 9L1 56 9L1 H18 H18 H 0 1 N N N -9.885 40.148 -6.024 5.198 1.169 -2.949 H18 9L1 57 9L1 H19 H19 H 0 1 N N N -4.776 46.429 3.965 -5.261 -1.547 0.489 H19 9L1 58 9L1 H20 H20 H 0 1 N N N -9.081 40.717 -0.754 0.498 0.679 -1.867 H20 9L1 59 9L1 H21 H21 H 0 1 N N N -7.703 40.949 -1.883 1.069 -0.976 -2.226 H21 9L1 60 9L1 H22 H22 H 0 1 N N N -12.089 44.345 -5.166 4.697 1.043 1.918 H22 9L1 61 9L1 H23 H23 H 0 1 N N N -13.007 43.187 -4.146 5.388 -0.539 2.331 H23 9L1 62 9L1 H24 H24 H 0 1 N N N -9.712 42.810 0.140 0.428 1.492 0.413 H24 9L1 63 9L1 H25 H25 H 0 1 N N N -13.040 44.116 -6.882 8.685 0.663 1.842 H25 9L1 64 9L1 H26 H26 H 0 1 N N N -13.609 43.057 -8.216 7.142 0.169 2.581 H26 9L1 65 9L1 H27 H27 H 0 1 N N N -13.902 40.790 -5.365 6.080 2.287 1.786 H27 9L1 66 9L1 H28 H28 H 0 1 N N N -14.374 42.522 -5.435 7.624 2.782 1.051 H28 9L1 67 9L1 H29 H29 H 0 1 N N N -14.697 41.446 -6.836 6.145 2.722 0.061 H29 9L1 68 9L1 H30 H30 H 0 1 N N N -7.293 42.239 -0.127 -1.142 0.080 -0.948 H30 9L1 69 9L1 H31 H31 H 0 1 N N N -7.015 43.872 -0.824 -1.217 -1.078 0.402 H31 9L1 70 9L1 H32 H32 H 0 1 N N N -9.460 45.247 0.284 1.447 0.476 2.433 H32 9L1 71 9L1 H33 H33 H 0 1 N N N -8.945 45.301 -1.436 -0.306 0.701 2.646 H33 9L1 72 9L1 H34 H34 H 0 1 N N N -10.613 44.785 -1.014 0.347 -0.916 2.288 H34 9L1 73 9L1 H35 H35 H 0 1 N N N -10.645 40.359 -8.970 7.186 -1.240 -1.286 H35 9L1 74 9L1 H36 H36 H 0 1 N N N -10.047 41.408 -7.641 8.729 -0.746 -2.023 H36 9L1 75 9L1 H37 H37 H 0 1 N N N -10.716 43.847 -7.629 8.586 -1.798 2.138 H37 9L1 76 9L1 H38 H38 H 0 1 N N N -11.748 44.460 -8.967 7.106 -1.857 1.152 H38 9L1 77 9L1 H39 H39 H 0 1 N N N -7.468 44.946 1.223 -2.071 0.713 1.890 H39 9L1 78 9L1 H40 H40 H 0 1 N N N -8.225 43.476 1.926 -1.995 1.871 0.540 H40 9L1 79 9L1 H41 H41 H 0 1 N N N -11.939 42.205 -9.876 9.828 -0.858 0.182 H41 9L1 80 9L1 H42 H42 H 0 1 N N N -6.061 45.279 2.676 -4.528 1.771 1.383 H42 9L1 81 9L1 H43 H43 H 0 1 N N N -1.552 47.886 6.728 -8.868 -4.236 -0.568 H43 9L1 82 9L1 H44 H44 H 0 1 N N N -9.691 41.979 -10.446 9.647 -3.231 0.383 H44 9L1 83 9L1 H45 H45 H 0 1 N N N 0.269 41.699 4.867 -11.239 2.034 -0.712 H45 9L1 84 # 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 9L1 O38 C36 SING N N 1 9L1 C36 C34 SING N N 2 9L1 C36 C33 SING N N 3 9L1 C34 C29 SING N N 4 9L1 C33 C28 SING N N 5 9L1 C29 C24 SING N N 6 9L1 C28 C26 SING N N 7 9L1 C28 C24 SING N N 8 9L1 C26 C19 SING N N 9 9L1 C24 C30 SING N N 10 9L1 C24 C18 SING N N 11 9L1 C19 C15 SING N N 12 9L1 C18 C15 SING N N 13 9L1 C18 C25 SING N N 14 9L1 C15 C14 SING N N 15 9L1 C25 C21 SING N N 16 9L1 C14 C17 SING N N 17 9L1 C14 C16 SING N N 18 9L1 C21 C16 SING N N 19 9L1 C17 C23 SING N N 20 9L1 C16 C20 SING N N 21 9L1 C16 C22 SING N N 22 9L1 C20 C23 SING N N 23 9L1 C20 C27 SING N N 24 9L1 C32 C27 SING N N 25 9L1 C27 C31 SING N N 26 9L1 C31 C35 SING N N 27 9L1 C35 C37 SING N N 28 9L1 O39 C37 DOUB N N 29 9L1 C37 N7 SING N N 30 9L1 N7 C3 SING N N 31 9L1 C3 C4 DOUB Y N 32 9L1 C3 C2 SING Y N 33 9L1 C4 C5 SING Y N 34 9L1 O10 C8 DOUB N N 35 9L1 C2 C1 DOUB Y N 36 9L1 C5 C8 SING N N 37 9L1 C5 C6 DOUB Y N 38 9L1 C8 O9 SING N N 39 9L1 C1 C6 SING Y N 40 9L1 C1 C11 SING N N 41 9L1 O12 C11 DOUB N N 42 9L1 C11 O13 SING N N 43 9L1 C4 H1 SING N N 44 9L1 C6 H2 SING N N 45 9L1 C15 H3 SING N N 46 9L1 C17 H4 SING N N 47 9L1 C17 H5 SING N N 48 9L1 C20 H6 SING N N 49 9L1 C21 H7 SING N N 50 9L1 C21 H8 SING N N 51 9L1 C22 H9 SING N N 52 9L1 C22 H10 SING N N 53 9L1 C22 H11 SING N N 54 9L1 C26 H12 SING N N 55 9L1 C26 H13 SING N N 56 9L1 C28 H14 SING N N 57 9L1 C14 H15 SING N N 58 9L1 C18 H16 SING N N 59 9L1 C19 H17 SING N N 60 9L1 C19 H18 SING N N 61 9L1 C2 H19 SING N N 62 9L1 C23 H20 SING N N 63 9L1 C23 H21 SING N N 64 9L1 C25 H22 SING N N 65 9L1 C25 H23 SING N N 66 9L1 C27 H24 SING N N 67 9L1 C29 H25 SING N N 68 9L1 C29 H26 SING N N 69 9L1 C30 H27 SING N N 70 9L1 C30 H28 SING N N 71 9L1 C30 H29 SING N N 72 9L1 C31 H30 SING N N 73 9L1 C31 H31 SING N N 74 9L1 C32 H32 SING N N 75 9L1 C32 H33 SING N N 76 9L1 C32 H34 SING N N 77 9L1 C33 H35 SING N N 78 9L1 C33 H36 SING N N 79 9L1 C34 H37 SING N N 80 9L1 C34 H38 SING N N 81 9L1 C35 H39 SING N N 82 9L1 C35 H40 SING N N 83 9L1 C36 H41 SING N N 84 9L1 N7 H42 SING N N 85 9L1 O13 H43 SING N N 86 9L1 O38 H44 SING N N 87 9L1 O9 H45 SING N N 88 # 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 9L1 SMILES ACDLabs 12.01 "c1c(C(O)=O)cc(C(O)=O)cc1NC(CCC(C4CCC5C2C(C3(C)C(CC2)CC(CC3)O)CCC45C)C)=O" 9L1 InChI InChI 1.03 "InChI=1S/C32H45NO6/c1-18(4-9-28(35)33-22-15-19(29(36)37)14-20(16-22)30(38)39)25-7-8-26-24-6-5-21-17-23(34)10-12-31(21,2)27(24)11-13-32(25,26)3/h14-16,18,21,23-27,34H,4-13,17H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)/t18-,21-,23-,24+,25-,26+,27+,31+,32-/m1/s1" 9L1 InChIKey InChI 1.03 BFYYXWCXPZTBMZ-ZCONXCDASA-N 9L1 SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C" 9L1 SMILES CACTVS 3.385 "C[CH](CCC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)[CH]2CC[CH]3[CH]4CC[CH]5C[CH](O)CC[C]5(C)[CH]4CC[C]23C" 9L1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CCC(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C" 9L1 SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCC(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O)C2CCC3C2(CCC4C3CCC5C4(CCC(C5)O)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 9L1 "SYSTEMATIC NAME" ACDLabs 12.01 "5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid" 9L1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-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]benzene-1,3-dicarboxylic 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 9L1 "Create component" 2017-05-19 RCSB 9L1 "Initial release" 2017-07-05 RCSB #