data_07P # _chem_comp.id 07P _chem_comp.name "N-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-(alpha-D-galactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C55 H107 N O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SMC124 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-03 _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 910.440 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 07P _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 3TVM _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 07P CCL CCL C 0 1 N N N 23.390 -11.627 14.041 17.551 15.054 -2.064 CCL 07P 1 07P CCK CCK C 0 1 N N N 24.658 -11.162 14.759 17.428 13.565 -2.391 CCK 07P 2 07P CCJ CCJ C 0 1 N N N 24.465 -9.779 15.383 16.530 12.888 -1.353 CCJ 07P 3 07P CCI CCI C 0 1 N N N 24.038 -9.881 16.847 16.407 11.398 -1.679 CCI 07P 4 07P CCH CCH C 0 1 N N N 25.176 -10.385 17.735 15.509 10.721 -0.642 CCH 07P 5 07P CCG CCG C 0 1 N N N 24.583 -11.075 18.954 15.386 9.231 -0.968 CCG 07P 6 07P CCF CCF C 0 1 N N N 24.533 -10.117 20.139 14.488 8.554 0.070 CCF 07P 7 07P CCE CCE C 0 1 N N N 25.603 -10.493 21.153 14.365 7.065 -0.257 CCE 07P 8 07P CCD CCD C 0 1 N N N 26.853 -9.638 20.944 13.467 6.388 0.781 CCD 07P 9 07P CCC CCC C 0 1 N N N 27.528 -9.350 22.284 13.344 4.898 0.454 CCC 07P 10 07P CCB CCB C 0 1 N N S 27.158 -7.975 22.845 12.446 4.221 1.492 CCB 07P 11 07P CCA CCA C 0 1 N N N 26.116 -7.151 22.069 13.080 3.150 2.383 CCA 07P 12 07P CBZ CBZ C 0 1 N N S 27.597 -6.824 21.957 12.103 2.746 1.275 CBZ 07P 13 07P CBY CBY C 0 1 N N N 28.051 -5.596 22.714 10.711 2.275 1.698 CBY 07P 14 07P CAH CAH C 0 1 N N N 29.283 -5.107 21.984 10.520 0.813 1.288 CAH 07P 15 07P CAI CAI C 0 1 N N N 30.183 -4.322 22.920 9.128 0.342 1.711 CAI 07P 16 07P CAJ CAJ C 0 1 N N N 31.205 -3.594 22.076 8.937 -1.120 1.301 CAJ 07P 17 07P CAF CAF C 0 1 N N N 30.517 -2.911 20.901 7.545 -1.591 1.724 CAF 07P 18 07P CAE CAE C 0 1 N N N 31.270 -1.644 20.581 7.354 -3.053 1.313 CAE 07P 19 07P CAD CAD C 0 1 N N N 32.750 -1.895 20.833 5.962 -3.524 1.737 CAD 07P 20 07P CAC CAC C 0 1 N N R 33.579 -1.030 19.920 5.771 -4.986 1.326 CAC 07P 21 07P OAG OAG O 0 1 N N N 32.925 -0.938 18.656 6.686 -5.808 2.054 OAG 07P 22 07P CAB CAB C 0 1 N N S 33.750 0.354 20.529 4.338 -5.420 1.636 CAB 07P 23 07P CAA CAA C 0 1 N N N 34.769 1.139 19.720 4.162 -6.896 1.275 CAA 07P 24 07P O1 O1 O 0 1 N N N 35.983 0.419 19.906 4.523 -7.098 -0.093 O1 07P 25 07P C1 C1 C 0 1 N N S 36.981 0.945 19.067 4.395 -8.450 -0.535 C1 07P 26 07P O5 O5 O 0 1 N N N 37.361 2.252 19.544 3.011 -8.797 -0.614 O5 07P 27 07P C5 C5 C 0 1 N N R 37.823 2.258 20.909 2.251 -7.969 -1.497 C5 07P 28 07P C6 C6 C 0 1 N N N 38.154 3.697 21.262 0.787 -8.412 -1.479 C6 07P 29 07P O6 O6 O 0 1 N N N 37.898 3.872 22.651 0.236 -8.184 -0.180 O6 07P 30 07P C4 C4 C 0 1 N N R 39.027 1.321 21.105 2.806 -8.098 -2.918 C4 07P 31 07P O4 O4 O 0 1 N N N 40.168 1.849 20.431 2.665 -9.448 -3.365 O4 07P 32 07P C3 C3 C 0 1 N N S 38.734 -0.077 20.562 4.288 -7.711 -2.917 C3 07P 33 07P O3 O3 O 0 1 N N N 39.938 -0.826 20.554 4.832 -7.897 -4.225 O3 07P 34 07P C2 C2 C 0 1 N N R 38.169 -0.016 19.137 5.036 -8.599 -1.918 C2 07P 35 07P O2 O2 O 0 1 N N N 37.749 -1.312 18.716 6.406 -8.198 -1.854 O2 07P 36 07P NAW NAW N 0 1 N N N 34.270 0.202 21.891 3.402 -4.610 0.852 NAW 07P 37 07P CAX CAX C 0 1 N N N 34.063 1.089 22.855 2.138 -4.433 1.285 CAX 07P 38 07P OAY OAY O 0 1 N N N 33.401 2.119 22.732 1.775 -4.944 2.324 OAY 07P 39 07P CAZ CAZ C 0 1 N N N 34.737 0.733 24.180 1.175 -3.600 0.478 CAZ 07P 40 07P CBA CBA C 0 1 N N N 33.861 1.093 25.371 -0.181 -3.559 1.186 CBA 07P 41 07P CBB CBB C 0 1 N N N 32.788 0.032 25.592 -1.158 -2.714 0.367 CBB 07P 42 07P CBC CBC C 0 1 N N N 31.608 0.660 26.314 -2.514 -2.673 1.075 CBC 07P 43 07P CBD CBD C 0 1 N N N 30.733 -0.413 26.941 -3.492 -1.828 0.256 CBD 07P 44 07P CBE CBE C 0 1 N N N 29.962 0.193 28.110 -4.848 -1.787 0.963 CBE 07P 45 07P CBF CBF C 0 1 N N N 29.108 -0.860 28.826 -5.825 -0.941 0.144 CBF 07P 46 07P CBG CBG C 0 1 N N N 27.733 -1.016 28.167 -7.181 -0.900 0.852 CBG 07P 47 07P CBH CBH C 0 1 N N N 27.024 0.334 28.034 -8.158 -0.055 0.033 CBH 07P 48 07P CBI CBI C 0 1 N N N 26.034 0.556 29.176 -9.514 -0.014 0.741 CBI 07P 49 07P CBJ CBJ C 0 1 N N N 24.670 0.980 28.634 -10.492 0.831 -0.078 CBJ 07P 50 07P CBK CBK C 0 1 N N N 24.728 2.384 28.030 -11.848 0.872 0.629 CBK 07P 51 07P CBL CBL C 0 1 N N N 24.114 3.401 28.984 -12.825 1.718 -0.190 CBL 07P 52 07P CBM CBM C 0 1 N N N 24.888 4.711 28.950 -14.181 1.758 0.518 CBM 07P 53 07P CBN CBN C 0 1 N N N 24.438 5.603 30.098 -15.158 2.604 -0.301 CBN 07P 54 07P CBO CBO C 0 1 N N N 25.635 6.030 30.943 -16.514 2.645 0.407 CBO 07P 55 07P CBP CBP C 0 1 N N N 25.172 6.473 32.330 -17.492 3.490 -0.412 CBP 07P 56 07P CBQ CBQ C 0 1 N N N 26.250 7.272 33.056 -18.848 3.531 0.295 CBQ 07P 57 07P CBR CBR C 0 1 N N N 26.552 6.638 34.417 -19.825 4.377 -0.524 CBR 07P 58 07P CBS CBS C 0 1 N N N 28.040 6.304 34.565 -21.181 4.418 0.184 CBS 07P 59 07P CBT CBT C 0 1 N N N 28.329 4.872 34.120 -22.159 5.263 -0.635 CBT 07P 60 07P CBU CBU C 0 1 N N N 29.425 4.246 34.982 -23.514 5.304 0.073 CBU 07P 61 07P CBV CBV C 0 1 N N N 29.894 2.912 34.390 -24.492 6.149 -0.746 CBV 07P 62 07P CBW CBW C 0 1 N N N 28.834 1.811 34.539 -25.848 6.190 -0.039 CBW 07P 63 07P CBX CBX C 0 1 N N N 28.760 0.945 33.274 -26.825 7.036 -0.858 CBX 07P 64 07P H1 H1 H 0 1 N N N 23.560 -12.622 13.604 16.563 15.514 -2.083 H1 07P 65 07P H2 H2 H 0 1 N N N 22.560 -11.680 14.761 17.988 15.174 -1.073 H2 07P 66 07P H3 H3 H 0 1 N N N 23.139 -10.914 13.242 18.191 15.536 -2.804 H3 07P 67 07P H4 H4 H 0 1 N N N 24.901 -11.881 15.555 16.990 13.445 -3.382 H4 07P 68 07P H5 H5 H 0 1 N N N 25.482 -11.113 14.032 18.416 13.105 -2.372 H5 07P 69 07P H6 H6 H 0 1 N N N 25.416 -9.229 15.328 16.967 13.007 -0.361 H6 07P 70 07P H7 H7 H 0 1 N N N 23.685 -9.243 14.823 15.542 13.347 -1.372 H7 07P 71 07P H8 H8 H 0 1 N N N 23.733 -8.883 17.196 15.969 11.279 -2.671 H8 07P 72 07P H9 H9 H 0 1 N N N 23.195 -10.584 16.921 17.395 10.939 -1.660 H9 07P 73 07P H10 H10 H 0 1 N N N 25.796 -11.098 17.172 15.946 10.841 0.350 H10 07P 74 07P H11 H11 H 0 1 N N N 25.798 -9.536 18.056 14.521 11.181 -0.661 H11 07P 75 07P H12 H12 H 0 1 N N N 23.562 -11.409 18.718 14.948 9.112 -1.960 H12 07P 76 07P H13 H13 H 0 1 N N N 25.208 -11.941 19.217 16.374 8.772 -0.949 H13 07P 77 07P H14 H14 H 0 1 N N N 24.711 -9.091 19.785 14.925 8.674 1.061 H14 07P 78 07P H15 H15 H 0 1 N N N 23.543 -10.177 20.615 13.500 9.014 0.051 H15 07P 79 07P H16 H16 H 0 1 N N N 25.215 -10.325 22.168 13.927 6.945 -1.248 H16 07P 80 07P H17 H17 H 0 1 N N N 25.865 -11.554 21.027 15.353 6.606 -0.238 H17 07P 81 07P H18 H18 H 0 1 N N N 27.556 -10.178 20.293 13.904 6.508 1.772 H18 07P 82 07P H19 H19 H 0 1 N N N 26.566 -8.687 20.472 12.479 6.847 0.762 H19 07P 83 07P H20 H20 H 0 1 N N N 27.211 -10.117 23.006 12.906 4.779 -0.537 H20 07P 84 07P H21 H21 H 0 1 N N N 28.618 -9.385 22.139 14.332 4.439 0.474 H21 07P 85 07P H22 H22 H 0 1 N N N 27.264 -8.262 23.902 11.679 4.856 1.936 H22 07P 86 07P H23 H23 H 0 1 N N N 25.265 -6.547 22.417 14.135 2.928 2.229 H23 07P 87 07P H24 H24 H 0 1 N N N 25.380 -7.447 21.307 12.729 3.081 3.413 H24 07P 88 07P H25 H25 H 0 1 N N N 28.296 -6.707 21.116 12.517 2.257 0.393 H25 07P 89 07P H26 H26 H 0 1 N N N 27.266 -4.825 22.717 10.610 2.365 2.780 H26 07P 90 07P H27 H27 H 0 1 N N N 28.288 -5.845 23.759 9.955 2.891 1.211 H27 07P 91 07P H28 H28 H 0 1 N N N 29.838 -5.973 21.594 10.621 0.724 0.206 H28 07P 92 07P H29 H29 H 0 1 N N N 28.974 -4.456 21.153 11.276 0.198 1.776 H29 07P 93 07P H30 H30 H 0 1 N N N 29.588 -3.599 23.497 9.027 0.432 2.793 H30 07P 94 07P H31 H31 H 0 1 N N N 30.689 -5.006 23.618 8.372 0.958 1.223 H31 07P 95 07P H32 H32 H 0 1 N N N 31.943 -4.315 21.696 9.038 -1.209 0.219 H32 07P 96 07P H33 H33 H 0 1 N N N 31.712 -2.836 22.691 9.693 -1.735 1.788 H33 07P 97 07P H34 H34 H 0 1 N N N 29.477 -2.670 21.166 7.444 -1.501 2.805 H34 07P 98 07P H35 H35 H 0 1 N N N 30.521 -3.579 20.027 6.789 -0.975 1.236 H35 07P 99 07P H36 H36 H 0 1 N N N 30.914 -0.825 21.223 7.455 -3.142 0.232 H36 07P 100 07P H37 H37 H 0 1 N N N 31.111 -1.369 19.528 8.110 -3.668 1.801 H37 07P 101 07P H38 H38 H 0 1 N N N 32.978 -2.953 20.638 5.861 -3.434 2.818 H38 07P 102 07P H39 H39 H 0 1 N N N 32.988 -1.652 21.879 5.206 -2.908 1.249 H39 07P 103 07P H40 H40 H 0 1 N N N 34.576 -1.475 19.787 5.960 -5.090 0.258 H40 07P 104 07P H41 H41 H 0 1 N N N 32.824 -1.808 18.287 6.583 -5.756 3.014 H41 07P 105 07P H42 H42 H 0 1 N N N 32.784 0.880 20.533 4.137 -5.280 2.699 H42 07P 106 07P H43 H43 H 0 1 N N N 34.857 2.174 20.083 4.802 -7.505 1.913 H43 07P 107 07P H44 H44 H 0 1 N N N 34.488 1.183 18.657 3.122 -7.185 1.422 H44 07P 108 07P H45 H45 H 0 1 N N N 36.629 1.048 18.030 4.896 -9.113 0.171 H45 07P 109 07P H46 H46 H 0 1 N N N 37.043 1.874 21.583 2.321 -6.931 -1.173 H46 07P 110 07P H47 H47 H 0 1 N N N 39.212 3.905 21.044 0.225 -7.840 -2.218 H47 07P 111 07P H48 H48 H 0 1 N N N 37.528 4.384 20.673 0.726 -9.474 -1.718 H48 07P 112 07P H49 H49 H 0 1 N N N 38.097 4.767 22.900 -0.692 -8.442 -0.095 H49 07P 113 07P H50 H50 H 0 1 N N N 39.224 1.248 22.185 2.257 -7.434 -3.586 H50 07P 114 07P H51 H51 H 0 1 N N N 40.358 2.719 20.762 2.997 -9.603 -4.260 H51 07P 115 07P H52 H52 H 0 1 N N N 37.983 -0.553 21.209 4.391 -6.666 -2.624 H52 07P 116 07P H53 H53 H 0 1 N N N 40.292 -0.867 21.435 5.770 -7.670 -4.297 H53 07P 117 07P H54 H54 H 0 1 N N N 38.966 0.347 18.471 4.974 -9.639 -2.238 H54 07P 118 07P H55 H55 H 0 1 N N N 38.484 -1.913 18.758 6.939 -8.716 -1.236 H55 07P 119 07P H56 H56 H 0 1 N N N 34.809 -0.613 22.104 3.692 -4.202 0.021 H56 07P 120 07P H57 H57 H 0 1 N N N 34.931 -0.350 24.198 1.564 -2.587 0.380 H57 07P 121 07P H58 H58 H 0 1 N N N 35.683 1.289 24.256 1.055 -4.041 -0.512 H58 07P 122 07P H59 H59 H 0 1 N N N 34.489 1.161 26.271 -0.571 -4.573 1.284 H59 07P 123 07P H60 H60 H 0 1 N N N 33.375 2.061 25.180 -0.061 -3.119 2.176 H60 07P 124 07P H61 H61 H 0 1 N N N 32.457 -0.366 24.621 -0.769 -1.701 0.269 H61 07P 125 07P H62 H62 H 0 1 N N N 33.199 -0.787 26.200 -1.278 -3.154 -0.623 H62 07P 126 07P H63 H63 H 0 1 N N N 31.983 1.326 27.105 -2.904 -3.686 1.172 H63 07P 127 07P H64 H64 H 0 1 N N N 31.010 1.236 25.593 -2.394 -2.233 2.065 H64 07P 128 07P H65 H65 H 0 1 N N N 30.025 -0.797 26.191 -3.102 -0.814 0.158 H65 07P 129 07P H66 H66 H 0 1 N N N 31.363 -1.239 27.303 -3.612 -2.268 -0.734 H66 07P 130 07P H67 H67 H 0 1 N N N 30.681 0.615 28.828 -5.237 -2.800 1.061 H67 07P 131 07P H68 H68 H 0 1 N N N 29.301 0.984 27.727 -4.728 -1.347 1.953 H68 07P 132 07P H69 H69 H 0 1 N N N 29.631 -1.827 28.786 -5.436 0.072 0.047 H69 07P 133 07P H70 H70 H 0 1 N N N 28.966 -0.549 29.871 -5.945 -1.382 -0.846 H70 07P 134 07P H71 H71 H 0 1 N N N 27.115 -1.683 28.786 -7.571 -1.914 0.950 H71 07P 135 07P H72 H72 H 0 1 N N N 27.866 -1.448 27.164 -7.061 -0.460 1.842 H72 07P 136 07P H73 H73 H 0 1 N N N 27.778 1.135 28.056 -7.769 0.958 -0.065 H73 07P 137 07P H74 H74 H 0 1 N N N 26.477 0.356 27.080 -8.278 -0.495 -0.957 H74 07P 138 07P H75 H75 H 0 1 N N N 25.921 -0.381 29.740 -9.904 -1.027 0.838 H75 07P 139 07P H76 H76 H 0 1 N N N 26.419 1.346 29.837 -9.394 0.426 1.730 H76 07P 140 07P H77 H77 H 0 1 N N N 23.942 0.976 29.459 -10.102 1.845 -0.176 H77 07P 141 07P H78 H78 H 0 1 N N N 24.360 0.269 27.854 -10.612 0.391 -1.068 H78 07P 142 07P H79 H79 H 0 1 N N N 25.778 2.653 27.843 -12.237 -0.141 0.727 H79 07P 143 07P H80 H80 H 0 1 N N N 24.167 2.393 27.084 -11.728 1.312 1.619 H80 07P 144 07P H81 H81 H 0 1 N N N 23.073 3.592 28.683 -12.436 2.731 -0.287 H81 07P 145 07P H82 H82 H 0 1 N N N 24.141 2.995 30.006 -12.945 1.277 -1.180 H82 07P 146 07P H83 H83 H 0 1 N N N 25.963 4.502 29.049 -14.571 0.745 0.616 H83 07P 147 07P H84 H84 H 0 1 N N N 24.699 5.222 27.995 -14.061 2.199 1.508 H84 07P 148 07P H85 H85 H 0 1 N N N 23.948 6.499 29.688 -14.769 3.617 -0.399 H85 07P 149 07P H86 H86 H 0 1 N N N 23.730 5.047 30.730 -15.278 2.164 -1.291 H86 07P 150 07P H87 H87 H 0 1 N N N 26.327 5.181 31.046 -16.904 1.632 0.504 H87 07P 151 07P H88 H88 H 0 1 N N N 26.147 6.868 30.448 -16.394 3.085 1.396 H88 07P 152 07P H89 H89 H 0 1 N N N 24.278 7.105 32.219 -17.102 4.503 -0.510 H89 07P 153 07P H90 H90 H 0 1 N N N 24.934 5.579 32.925 -17.612 3.050 -1.402 H90 07P 154 07P H91 H91 H 0 1 N N N 27.167 7.279 32.448 -19.237 2.518 0.393 H91 07P 155 07P H92 H92 H 0 1 N N N 25.897 8.303 33.207 -18.728 3.971 1.285 H92 07P 156 07P H93 H93 H 0 1 N N N 26.268 7.347 35.209 -19.436 5.390 -0.622 H93 07P 157 07P H94 H94 H 0 1 N N N 25.970 5.710 34.512 -19.945 3.936 -1.514 H94 07P 158 07P H95 H95 H 0 1 N N N 28.327 6.414 35.621 -21.571 3.404 0.282 H95 07P 159 07P H96 H96 H 0 1 N N N 28.625 6.996 33.942 -21.061 4.858 1.174 H96 07P 160 07P H97 H97 H 0 1 N N N 27.411 4.274 34.217 -21.769 6.276 -0.733 H97 07P 161 07P H98 H98 H 0 1 N N N 28.660 4.882 33.071 -22.278 4.823 -1.625 H98 07P 162 07P H99 H99 H 0 1 N N N 30.280 4.936 35.030 -23.904 4.291 0.170 H99 07P 163 07P H100 H100 H 0 0 N N N 29.028 4.069 35.992 -23.394 5.744 1.062 H100 07P 164 07P H101 H101 H 0 0 N N N 30.806 2.595 34.917 -24.102 7.162 -0.844 H101 07P 165 07P H102 H102 H 0 0 N N N 30.102 3.057 33.320 -24.612 5.709 -1.736 H102 07P 166 07P H103 H103 H 0 0 N N N 27.853 2.279 34.710 -26.237 5.177 0.059 H103 07P 167 07P H104 H104 H 0 0 N N N 29.099 1.173 35.395 -25.728 6.630 0.951 H104 07P 168 07P H105 H105 H 0 0 N N N 27.995 0.166 33.407 -26.945 6.595 -1.848 H105 07P 169 07P H106 H106 H 0 0 N N N 28.495 1.576 32.413 -27.791 7.065 -0.354 H106 07P 170 07P H107 H107 H 0 0 N N N 29.737 0.472 33.096 -26.436 8.049 -0.956 H107 07P 171 # # 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 07P CCL CCK SING N N 1 07P CCK CCJ SING N N 2 07P CCJ CCI SING N N 3 07P CCI CCH SING N N 4 07P CCH CCG SING N N 5 07P OAG CAC SING N N 6 07P O2 C2 SING N N 7 07P CCG CCF SING N N 8 07P C1 C2 SING N N 9 07P C1 O5 SING N N 10 07P C1 O1 SING N N 11 07P C2 C3 SING N N 12 07P O5 C5 SING N N 13 07P CAA O1 SING N N 14 07P CAA CAB SING N N 15 07P CAC CAB SING N N 16 07P CAC CAD SING N N 17 07P CCF CCE SING N N 18 07P O4 C4 SING N N 19 07P CAB NAW SING N N 20 07P O3 C3 SING N N 21 07P C3 C4 SING N N 22 07P CAE CAD SING N N 23 07P CAE CAF SING N N 24 07P CAF CAJ SING N N 25 07P C5 C4 SING N N 26 07P C5 C6 SING N N 27 07P CCD CCE SING N N 28 07P CCD CCC SING N N 29 07P C6 O6 SING N N 30 07P NAW CAX SING N N 31 07P CBZ CCA SING N N 32 07P CBZ CBY SING N N 33 07P CBZ CCB SING N N 34 07P CAH CBY SING N N 35 07P CAH CAI SING N N 36 07P CCA CCB SING N N 37 07P CAJ CAI SING N N 38 07P CCC CCB SING N N 39 07P OAY CAX DOUB N N 40 07P CAX CAZ SING N N 41 07P CAZ CBA SING N N 42 07P CBA CBB SING N N 43 07P CBB CBC SING N N 44 07P CBC CBD SING N N 45 07P CBD CBE SING N N 46 07P CBK CBJ SING N N 47 07P CBK CBL SING N N 48 07P CBH CBG SING N N 49 07P CBH CBI SING N N 50 07P CBE CBF SING N N 51 07P CBG CBF SING N N 52 07P CBJ CBI SING N N 53 07P CBM CBL SING N N 54 07P CBM CBN SING N N 55 07P CBN CBO SING N N 56 07P CBO CBP SING N N 57 07P CBP CBQ SING N N 58 07P CBQ CBR SING N N 59 07P CBX CBW SING N N 60 07P CBT CBS SING N N 61 07P CBT CBU SING N N 62 07P CBV CBW SING N N 63 07P CBV CBU SING N N 64 07P CBR CBS SING N N 65 07P CCL H1 SING N N 66 07P CCL H2 SING N N 67 07P CCL H3 SING N N 68 07P CCK H4 SING N N 69 07P CCK H5 SING N N 70 07P CCJ H6 SING N N 71 07P CCJ H7 SING N N 72 07P CCI H8 SING N N 73 07P CCI H9 SING N N 74 07P CCH H10 SING N N 75 07P CCH H11 SING N N 76 07P CCG H12 SING N N 77 07P CCG H13 SING N N 78 07P CCF H14 SING N N 79 07P CCF H15 SING N N 80 07P CCE H16 SING N N 81 07P CCE H17 SING N N 82 07P CCD H18 SING N N 83 07P CCD H19 SING N N 84 07P CCC H20 SING N N 85 07P CCC H21 SING N N 86 07P CCB H22 SING N N 87 07P CCA H23 SING N N 88 07P CCA H24 SING N N 89 07P CBZ H25 SING N N 90 07P CBY H26 SING N N 91 07P CBY H27 SING N N 92 07P CAH H28 SING N N 93 07P CAH H29 SING N N 94 07P CAI H30 SING N N 95 07P CAI H31 SING N N 96 07P CAJ H32 SING N N 97 07P CAJ H33 SING N N 98 07P CAF H34 SING N N 99 07P CAF H35 SING N N 100 07P CAE H36 SING N N 101 07P CAE H37 SING N N 102 07P CAD H38 SING N N 103 07P CAD H39 SING N N 104 07P CAC H40 SING N N 105 07P OAG H41 SING N N 106 07P CAB H42 SING N N 107 07P CAA H43 SING N N 108 07P CAA H44 SING N N 109 07P C1 H45 SING N N 110 07P C5 H46 SING N N 111 07P C6 H47 SING N N 112 07P C6 H48 SING N N 113 07P O6 H49 SING N N 114 07P C4 H50 SING N N 115 07P O4 H51 SING N N 116 07P C3 H52 SING N N 117 07P O3 H53 SING N N 118 07P C2 H54 SING N N 119 07P O2 H55 SING N N 120 07P NAW H56 SING N N 121 07P CAZ H57 SING N N 122 07P CAZ H58 SING N N 123 07P CBA H59 SING N N 124 07P CBA H60 SING N N 125 07P CBB H61 SING N N 126 07P CBB H62 SING N N 127 07P CBC H63 SING N N 128 07P CBC H64 SING N N 129 07P CBD H65 SING N N 130 07P CBD H66 SING N N 131 07P CBE H67 SING N N 132 07P CBE H68 SING N N 133 07P CBF H69 SING N N 134 07P CBF H70 SING N N 135 07P CBG H71 SING N N 136 07P CBG H72 SING N N 137 07P CBH H73 SING N N 138 07P CBH H74 SING N N 139 07P CBI H75 SING N N 140 07P CBI H76 SING N N 141 07P CBJ H77 SING N N 142 07P CBJ H78 SING N N 143 07P CBK H79 SING N N 144 07P CBK H80 SING N N 145 07P CBL H81 SING N N 146 07P CBL H82 SING N N 147 07P CBM H83 SING N N 148 07P CBM H84 SING N N 149 07P CBN H85 SING N N 150 07P CBN H86 SING N N 151 07P CBO H87 SING N N 152 07P CBO H88 SING N N 153 07P CBP H89 SING N N 154 07P CBP H90 SING N N 155 07P CBQ H91 SING N N 156 07P CBQ H92 SING N N 157 07P CBR H93 SING N N 158 07P CBR H94 SING N N 159 07P CBS H95 SING N N 160 07P CBS H96 SING N N 161 07P CBT H97 SING N N 162 07P CBT H98 SING N N 163 07P CBU H99 SING N N 164 07P CBU H100 SING N N 165 07P CBV H101 SING N N 166 07P CBV H102 SING N N 167 07P CBW H103 SING N N 168 07P CBW H104 SING N N 169 07P CBX H105 SING N N 170 07P CBX H106 SING N N 171 07P CBX H107 SING N N 172 # # 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 07P SMILES ACDLabs 12.01 "O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)CCCCCCCC2CC2CCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC" 07P InChI InChI 1.03 "InChI=1S/C55H107NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-34-38-42-51(59)56-48(45-63-55-54(62)53(61)52(60)50(44-57)64-55)49(58)41-37-33-30-32-36-40-47-43-46(47)39-35-31-28-12-10-8-6-4-2/h46-50,52-55,57-58,60-62H,3-45H2,1-2H3,(H,56,59)/t46-,47-,48+,49-,50-,52+,53+,54-,55+/m1/s1" 07P InChIKey InChI 1.03 BCHXWZQXEKOXKQ-IYKQKVLOSA-N 07P SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCC[C@@H]2C[C@H]2CCCCCCCCCC" 07P SMILES CACTVS 3.370 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)CCCCCCC[CH]2C[CH]2CCCCCCCCCC" 07P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCC[C@@H]2C[C@H]2CCCCCCCCCC)O" 07P SMILES "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCC2CC2CCCCCCCCCC)O" # # 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 07P "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-(alpha-D-galactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide" 07P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-decan-2-yl]hexacosanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 07P "Create component" 2011-10-03 RCSB 07P "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 07P _pdbx_chem_comp_synonyms.name SMC124 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##