data_1N7 # _chem_comp.id 1N7 _chem_comp.name CHAPSO _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H59 N2 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-hydroxy-N,N-dimethyl-3-sulfo-N-(3-{[(3beta,5beta,7beta,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)propan-1-aminium" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2013-04-04 _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 631.884 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1N7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4JYD _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 1N7 C1 C1 C 0 1 N N N 56.840 5.168 -5.460 9.232 -1.497 0.142 C1 1N7 1 1N7 C2 C2 C 0 1 N N S 58.287 4.711 -5.301 8.348 -0.530 0.932 C2 1N7 2 1N7 C3 C3 C 0 1 N N N 59.171 6.990 -6.116 6.353 -1.495 -0.227 C3 1N7 3 1N7 C4 C4 C 0 1 N N S 60.280 7.723 -6.825 5.030 -1.203 -0.954 C4 1N7 4 1N7 C5 C5 C 0 1 N N R 61.678 7.216 -6.472 4.204 -0.311 -0.048 C5 1N7 5 1N7 C6 C6 C 0 1 N N S 61.736 5.744 -6.832 4.967 1.033 0.102 C6 1N7 6 1N7 C7 C7 C 0 1 N N N 63.220 5.378 -6.763 3.905 1.920 0.761 C7 1N7 7 1N7 C8 C8 C 0 1 N N N 63.941 6.677 -7.154 2.610 1.541 -0.008 C8 1N7 8 1N7 C9 C9 C 0 1 N N R 62.834 7.749 -7.311 2.838 0.118 -0.575 C9 1N7 9 1N7 C10 C10 C 0 1 N N N 61.898 7.461 -4.960 4.045 -0.972 1.323 C10 1N7 10 1N7 C11 C11 C 0 1 N N N 58.588 5.001 -3.836 7.947 -1.176 2.260 C11 1N7 11 1N7 C12 C12 C 0 1 N N N 56.214 4.840 -6.795 9.639 -0.853 -1.184 C12 1N7 12 1N7 C13 C13 C 0 1 N N R 56.197 3.337 -6.965 10.412 0.439 -0.908 C13 1N7 13 1N7 C14 C14 C 0 1 N N N 57.624 2.806 -6.884 9.525 1.406 -0.121 C14 1N7 14 1N7 C15 C15 C 0 1 N N S 58.393 3.204 -5.621 9.122 0.761 1.206 C15 1N7 15 1N7 C16 C16 C 0 1 N N N 59.847 2.652 -5.580 8.240 1.729 1.998 C16 1N7 16 1N7 C17 C17 C 0 1 N N R 60.843 3.440 -6.420 6.976 2.044 1.195 C17 1N7 17 1N7 C18 C18 C 0 1 N N R 60.736 4.910 -6.022 6.203 0.751 0.934 C18 1N7 18 1N7 C19 C19 C 0 1 N N S 59.283 5.446 -6.212 7.091 -0.207 0.123 C19 1N7 19 1N7 C20 C20 C 0 1 N N R 63.326 9.165 -7.003 1.752 -0.834 -0.070 C20 1N7 20 1N7 C21 C21 C 0 1 N N N 62.316 10.177 -7.528 2.016 -2.241 -0.610 C21 1N7 21 1N7 C22 C22 C 0 1 N N N 64.703 9.480 -7.570 0.384 -0.350 -0.553 C22 1N7 22 1N7 C23 C23 C 0 1 N N N 64.729 9.305 -9.084 -0.712 -1.229 0.053 C23 1N7 23 1N7 C24 C24 C 0 1 N N N 65.875 9.983 -9.778 -2.059 -0.752 -0.423 C24 1N7 24 1N7 N1 N1 N 0 1 N N N 66.373 9.321 -10.811 -3.180 -1.380 -0.015 N1 1N7 25 1N7 O1 O1 O 0 1 N N N 66.298 11.056 -9.411 -2.136 0.198 -1.174 O1 1N7 26 1N7 O2 O2 O 0 1 N N N 55.621 3.114 -8.253 10.792 1.041 -2.147 O2 1N7 27 1N7 O3 O3 O 0 1 N N N 60.602 3.246 -7.836 7.339 2.643 -0.051 O3 1N7 28 1N7 O4 O4 O 0 1 N N N 60.092 7.691 -8.228 5.292 -0.533 -2.189 O4 1N7 29 1N7 H1 H1 H 0 1 N N N 56.810 6.259 -5.327 10.125 -1.730 0.723 H1 1N7 30 1N7 H2 H2 H 0 1 N N N 56.241 4.686 -4.674 8.679 -2.416 -0.056 H2 1N7 31 1N7 H3 H3 H 0 1 N N N 59.191 7.274 -5.054 6.142 -2.045 0.690 H3 1N7 32 1N7 H4 H4 H 0 1 N N N 58.213 7.297 -6.560 6.986 -2.105 -0.871 H4 1N7 33 1N7 H5 H5 H 0 1 N N N 60.232 8.772 -6.498 4.497 -2.135 -1.143 H5 1N7 34 1N7 H6 H6 H 0 1 N N N 61.437 5.660 -7.887 5.238 1.429 -0.877 H6 1N7 35 1N7 H7 H7 H 0 1 N N N 63.457 4.571 -7.471 3.808 1.683 1.820 H7 1N7 36 1N7 H8 H8 H 0 1 N N N 63.499 5.067 -5.746 4.144 2.974 0.624 H8 1N7 37 1N7 H9 H9 H 0 1 N N N 64.481 6.544 -8.103 1.758 1.542 0.671 H9 1N7 38 1N7 H10 H10 H 0 1 N N N 64.650 6.972 -6.367 2.439 2.246 -0.822 H10 1N7 39 1N7 H11 H11 H 0 1 N N N 62.513 7.734 -8.363 2.842 0.141 -1.664 H11 1N7 40 1N7 H12 H12 H 0 1 N N N 61.043 7.062 -4.395 5.030 -1.191 1.736 H12 1N7 41 1N7 H13 H13 H 0 1 N N N 62.819 6.954 -4.637 3.512 -0.296 1.992 H13 1N7 42 1N7 H14 H14 H 0 1 N N N 61.989 8.541 -4.773 3.481 -1.898 1.217 H14 1N7 43 1N7 H15 H15 H 0 1 N N N 57.866 4.467 -3.200 8.843 -1.404 2.838 H15 1N7 44 1N7 H16 H16 H 0 1 N N N 59.607 4.663 -3.597 7.317 -0.487 2.823 H16 1N7 45 1N7 H17 H17 H 0 1 N N N 58.508 6.083 -3.653 7.396 -2.095 2.065 H17 1N7 46 1N7 H18 H18 H 0 1 N N N 56.804 5.297 -7.603 10.271 -1.542 -1.743 H18 1N7 47 1N7 H19 H19 H 0 1 N N N 55.185 5.228 -6.827 8.747 -0.624 -1.766 H19 1N7 48 1N7 H20 H20 H 0 1 N N N 55.586 2.879 -6.174 11.305 0.210 -0.326 H20 1N7 49 1N7 H21 H21 H 0 1 N N N 57.582 1.708 -6.926 10.074 2.326 0.074 H21 1N7 50 1N7 H22 H22 H 0 1 N N N 58.179 3.185 -7.755 8.630 1.632 -0.702 H22 1N7 51 1N7 H23 H23 H 0 1 N N N 57.873 2.698 -4.794 10.016 0.530 1.784 H23 1N7 52 1N7 H24 H24 H 0 1 N N N 59.832 1.615 -5.947 7.963 1.273 2.948 H24 1N7 53 1N7 H25 H25 H 0 1 N N N 60.191 2.666 -4.535 8.791 2.651 2.185 H25 1N7 54 1N7 H26 H26 H 0 1 N N N 61.856 3.089 -6.173 6.350 2.734 1.761 H26 1N7 55 1N7 H27 H27 H 0 1 N N N 60.994 5.000 -4.957 5.914 0.297 1.882 H27 1N7 56 1N7 H28 H28 H 0 1 N N N 59.001 5.187 -7.243 7.394 0.288 -0.799 H28 1N7 57 1N7 H29 H29 H 0 1 N N N 63.377 9.274 -5.910 1.766 -0.855 1.020 H29 1N7 58 1N7 H30 H30 H 0 1 N N N 61.321 9.949 -7.118 2.991 -2.586 -0.265 H30 1N7 59 1N7 H31 H31 H 0 1 N N N 62.617 11.189 -7.219 1.242 -2.919 -0.250 H31 1N7 60 1N7 H32 H32 H 0 1 N N N 62.281 10.124 -8.626 2.003 -2.220 -1.700 H32 1N7 61 1N7 H33 H33 H 0 1 N N N 65.441 8.801 -7.118 0.234 0.684 -0.243 H33 1N7 62 1N7 H34 H34 H 0 1 N N N 64.963 10.520 -7.325 0.340 -0.413 -1.641 H34 1N7 63 1N7 H35 H35 H 0 1 N N N 63.792 9.713 -9.492 -0.562 -2.263 -0.257 H35 1N7 64 1N7 H36 H36 H 0 1 N N N 64.785 8.228 -9.303 -0.668 -1.165 1.141 H36 1N7 65 1N7 H41 H41 H 0 1 N N N 67.175 9.106 -11.368 -3.118 -2.139 0.586 H41 1N7 66 1N7 H43 H43 H 0 1 N N N 54.735 3.456 -8.268 11.357 0.482 -2.699 H43 1N7 67 1N7 H44 H44 H 0 1 N N N 60.677 2.323 -8.047 7.832 3.469 0.039 H44 1N7 68 1N7 H45 H45 H 0 1 N N N 59.221 8.007 -8.439 5.817 -1.051 -2.814 H45 1N7 69 1N7 C25 C25 C 0 1 N N N ? ? ? -4.490 -0.916 -0.478 C25 1N7 70 1N7 C26 C26 C 0 1 N N N ? ? ? -5.586 -1.795 0.129 C26 1N7 71 1N7 C27 C27 C 0 1 N N N ? ? ? -6.954 -1.311 -0.355 C27 1N7 72 1N7 N2 N2 N 1 1 N N N ? ? ? -8.006 -2.154 0.228 N2 1N7 73 1N7 C28 C28 C 0 1 N N N ? ? ? -9.320 -1.689 -0.237 C28 1N7 74 1N7 C29 C29 C 0 1 N N N ? ? ? -7.804 -3.548 -0.191 C29 1N7 75 1N7 C30 C30 C 0 1 N N N ? ? ? -7.946 -2.069 1.693 C30 1N7 76 1N7 C31 C31 C 0 1 N N N ? ? ? -9.497 -0.214 0.127 C31 1N7 77 1N7 C32 C32 C 0 1 N N N ? ? ? -10.782 0.318 -0.511 C32 1N7 78 1N7 O5 O5 O 0 1 N N N ? ? ? -9.579 -0.081 1.548 O5 1N7 79 1N7 S1 S1 S 0 1 N N N ? ? ? -10.916 2.101 -0.203 S1 1N7 80 1N7 O7 O7 O 0 1 N N N ? ? ? -9.914 2.808 -0.921 O7 1N7 81 1N7 O8 O8 O 0 1 N N N ? ? ? -12.218 2.506 -0.878 O8 1N7 82 1N7 O6 O6 O 0 1 N N N ? ? ? -11.144 2.353 1.177 O6 1N7 83 1N7 H37 H37 H 0 1 N N N ? ? ? -4.640 0.118 -0.168 H37 1N7 84 1N7 H38 H38 H 0 1 N N N ? ? ? -4.534 -0.979 -1.565 H38 1N7 85 1N7 H39 H39 H 0 1 N N N ? ? ? -5.436 -2.829 -0.182 H39 1N7 86 1N7 H40 H40 H 0 1 N N N ? ? ? -5.542 -1.732 1.216 H40 1N7 87 1N7 H42 H42 H 0 1 N N N ? ? ? -7.104 -0.277 -0.045 H42 1N7 88 1N7 H46 H46 H 0 1 N N N ? ? ? -6.998 -1.374 -1.442 H46 1N7 89 1N7 H47 H47 H 0 1 N N N ? ? ? -9.385 -1.807 -1.319 H47 1N7 90 1N7 H48 H48 H 0 1 N N N ? ? ? -10.103 -2.278 0.240 H48 1N7 91 1N7 H49 H49 H 0 1 N N N ? ? ? -6.877 -3.926 0.241 H49 1N7 92 1N7 H50 H50 H 0 1 N N N ? ? ? -8.640 -4.156 0.155 H50 1N7 93 1N7 H51 H51 H 0 1 N N N ? ? ? -7.745 -3.596 -1.278 H51 1N7 94 1N7 H52 H52 H 0 1 N N N ? ? ? -7.903 -1.023 1.995 H52 1N7 95 1N7 H53 H53 H 0 1 N N N ? ? ? -8.835 -2.534 2.120 H53 1N7 96 1N7 H54 H54 H 0 1 N N N ? ? ? -7.057 -2.588 2.051 H54 1N7 97 1N7 H55 H55 H 0 1 N N N ? ? ? -8.644 0.356 -0.242 H55 1N7 98 1N7 H56 H56 H 0 1 N N N ? ? ? -10.757 0.136 -1.585 H56 1N7 99 1N7 H57 H57 H 0 1 N N N ? ? ? -11.641 -0.191 -0.075 H57 1N7 100 1N7 H58 H58 H 0 1 N N N ? ? ? -10.317 -0.563 1.946 H58 1N7 101 1N7 H59 H59 H 0 1 N N N ? ? ? -12.428 3.446 -0.797 H59 1N7 102 # # 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 1N7 N1 C24 SING N N 1 1N7 C24 O1 DOUB N N 2 1N7 C24 C23 SING N N 3 1N7 C23 C22 SING N N 4 1N7 O2 C13 SING N N 5 1N7 O4 C4 SING N N 6 1N7 O3 C17 SING N N 7 1N7 C22 C20 SING N N 8 1N7 C21 C20 SING N N 9 1N7 C9 C8 SING N N 10 1N7 C9 C20 SING N N 11 1N7 C9 C5 SING N N 12 1N7 C8 C7 SING N N 13 1N7 C13 C14 SING N N 14 1N7 C13 C12 SING N N 15 1N7 C14 C15 SING N N 16 1N7 C6 C7 SING N N 17 1N7 C6 C5 SING N N 18 1N7 C6 C18 SING N N 19 1N7 C4 C5 SING N N 20 1N7 C4 C3 SING N N 21 1N7 C12 C1 SING N N 22 1N7 C5 C10 SING N N 23 1N7 C17 C18 SING N N 24 1N7 C17 C16 SING N N 25 1N7 C19 C3 SING N N 26 1N7 C19 C18 SING N N 27 1N7 C19 C2 SING N N 28 1N7 C15 C16 SING N N 29 1N7 C15 C2 SING N N 30 1N7 C1 C2 SING N N 31 1N7 C2 C11 SING N N 32 1N7 C1 H1 SING N N 33 1N7 C1 H2 SING N N 34 1N7 C3 H3 SING N N 35 1N7 C3 H4 SING N N 36 1N7 C4 H5 SING N N 37 1N7 C6 H6 SING N N 38 1N7 C7 H7 SING N N 39 1N7 C7 H8 SING N N 40 1N7 C8 H9 SING N N 41 1N7 C8 H10 SING N N 42 1N7 C9 H11 SING N N 43 1N7 C10 H12 SING N N 44 1N7 C10 H13 SING N N 45 1N7 C10 H14 SING N N 46 1N7 C11 H15 SING N N 47 1N7 C11 H16 SING N N 48 1N7 C11 H17 SING N N 49 1N7 C12 H18 SING N N 50 1N7 C12 H19 SING N N 51 1N7 C13 H20 SING N N 52 1N7 C14 H21 SING N N 53 1N7 C14 H22 SING N N 54 1N7 C15 H23 SING N N 55 1N7 C16 H24 SING N N 56 1N7 C16 H25 SING N N 57 1N7 C17 H26 SING N N 58 1N7 C18 H27 SING N N 59 1N7 C19 H28 SING N N 60 1N7 C20 H29 SING N N 61 1N7 C21 H30 SING N N 62 1N7 C21 H31 SING N N 63 1N7 C21 H32 SING N N 64 1N7 C22 H33 SING N N 65 1N7 C22 H34 SING N N 66 1N7 C23 H35 SING N N 67 1N7 C23 H36 SING N N 68 1N7 N1 H41 SING N N 69 1N7 O2 H43 SING N N 70 1N7 O3 H44 SING N N 71 1N7 O4 H45 SING N N 72 1N7 N1 C25 SING N N 73 1N7 C25 C26 SING N N 74 1N7 C26 C27 SING N N 75 1N7 C27 N2 SING N N 76 1N7 N2 C28 SING N N 77 1N7 N2 C29 SING N N 78 1N7 N2 C30 SING N N 79 1N7 C28 C31 SING N N 80 1N7 C31 C32 SING N N 81 1N7 C31 O5 SING N N 82 1N7 C32 S1 SING N N 83 1N7 S1 O7 DOUB N N 84 1N7 S1 O8 SING N N 85 1N7 S1 O6 DOUB N N 86 1N7 C25 H37 SING N N 87 1N7 C25 H38 SING N N 88 1N7 C26 H39 SING N N 89 1N7 C26 H40 SING N N 90 1N7 C27 H42 SING N N 91 1N7 C27 H46 SING N N 92 1N7 C28 H47 SING N N 93 1N7 C28 H48 SING N N 94 1N7 C29 H49 SING N N 95 1N7 C29 H50 SING N N 96 1N7 C29 H51 SING N N 97 1N7 C30 H52 SING N N 98 1N7 C30 H53 SING N N 99 1N7 C30 H54 SING N N 100 1N7 C31 H55 SING N N 101 1N7 C32 H56 SING N N 102 1N7 C32 H57 SING N N 103 1N7 O5 H58 SING N N 104 1N7 O8 H59 SING N N 105 # # 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 1N7 SMILES ACDLabs 12.01 "O=S(=O)(O)CC(O)C[N+](C)(C)CCCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C" 1N7 InChI InChI 1.03 "InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/p+1/t20-,21+,22-,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1" 1N7 InChIKey InChI 1.03 GUQQBLRVXOUDTN-XOHPMCGNSA-O 1N7 SMILES_CANONICAL CACTVS 3.370 "C[C@H](CCC(=O)NCCC[N+](C)(C)CC(O)C[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]3C[C@H](O)[C@]12C" 1N7 SMILES CACTVS 3.370 "C[CH](CCC(=O)NCCC[N+](C)(C)CC(O)C[S](O)(=O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C" 1N7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C" 1N7 SMILES "OpenEye OEToolkits" 1.7.6 "CC(CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)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 1N7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-hydroxy-N,N-dimethyl-3-sulfo-N-(3-{[(3beta,5beta,7beta,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)propan-1-aminium" 1N7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-(2-oxidanyl-3-sulfo-propyl)azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1N7 "Create component" 2013-04-04 RCSB 1N7 "Initial release" 2013-05-01 RCSB 1N7 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1N7 _pdbx_chem_comp_synonyms.name "2-hydroxy-N,N-dimethyl-3-sulfo-N-(3-{[(3beta,5beta,7beta,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)propan-1-aminium" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##