data_H4S # _chem_comp.id H4S _chem_comp.name "N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C50 H100 N2 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-05 _chem_comp.pdbx_modified_date 2012-02-17 _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 841.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H4S _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 3RTQ _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 H4S NAA NAA N 0 1 N N N 23.616 28.137 -19.417 -4.333 2.300 -0.089 NAA H4S 1 H4S CAB CAB C 0 1 N N N 24.971 28.503 -19.850 -5.510 1.537 -0.528 CAB H4S 2 H4S CAC CAC C 0 1 N N S 25.961 27.731 -18.976 -5.231 0.040 -0.381 CAC H4S 3 H4S CAD CAD C 0 1 N N S 25.946 28.279 -17.539 -6.405 -0.756 -0.953 CAD H4S 4 H4S CAE CAE C 0 1 N N S 22.569 28.737 -20.251 -4.565 3.745 -0.217 CAE H4S 5 H4S CAF CAF C 0 1 N N S 21.252 28.711 -19.460 -3.224 4.465 -0.367 CAF H4S 6 H4S CAG CAG C 0 1 N N R 20.741 27.274 -19.267 -3.466 5.970 -0.500 CAG H4S 7 H4S CAH CAH C 0 1 N N R 20.600 26.548 -20.611 -4.183 6.484 0.750 CAH H4S 8 H4S CAI CAI C 0 1 N N S 21.922 26.553 -21.394 -5.525 5.764 0.900 CAI H4S 9 H4S CAJ CAJ C 0 1 N N N 22.450 27.981 -21.590 -5.283 4.259 1.033 CAJ H4S 10 H4S OAK OAK O 0 1 N N N 21.446 29.327 -18.182 -2.416 4.213 0.784 OAK H4S 11 H4S OAL OAL O 0 1 N N N 19.479 27.300 -18.598 -4.274 6.223 -1.651 OAL H4S 12 H4S OAM OAM O 0 1 N N N 21.730 25.949 -22.676 -6.333 6.016 -0.252 OAM H4S 13 H4S NAN NAN N 0 1 N N N 25.586 26.302 -18.977 -4.007 -0.303 -1.110 NAN H4S 14 H4S CAO CAO C 0 1 N N N 25.969 25.445 -19.925 -2.806 -0.152 -0.518 CAO H4S 15 H4S CAP CAP C 0 1 N N R 26.931 27.567 -16.605 -7.657 -0.493 -0.114 CAP H4S 16 H4S OAQ OAQ O 0 1 N N N 26.681 25.732 -20.888 -2.737 0.267 0.618 OAQ H4S 17 H4S OAR OAR O 0 1 N N N 26.225 29.682 -17.545 -6.643 -0.351 -2.303 OAR H4S 18 H4S OAS OAS O 0 1 N N N 26.861 28.190 -15.319 -7.419 -0.899 1.236 OAS H4S 19 H4S CAT CAT C 0 1 N N N 28.377 27.591 -17.129 -8.831 -1.290 -0.686 CAT H4S 20 H4S CAU CAU C 0 1 N N N 29.393 27.132 -16.076 -10.109 -0.932 0.075 CAU H4S 21 H4S CAV CAV C 0 1 N N N 29.148 25.691 -15.611 -11.284 -1.728 -0.498 CAV H4S 22 H4S CAW CAW C 0 1 N N N 30.347 25.156 -14.823 -12.562 -1.370 0.264 CAW H4S 23 H4S CAX CAX C 0 1 N N N 30.282 25.585 -13.355 -13.736 -2.167 -0.309 CAX H4S 24 H4S CAY CAY C 0 1 N N N 31.497 25.076 -12.582 -15.014 -1.809 0.452 CAY H4S 25 H4S CAZ CAZ C 0 1 N N N 31.480 25.591 -11.143 -16.189 -2.605 -0.120 CAZ H4S 26 H4S CBA CBA C 0 1 N N N 32.515 26.699 -10.955 -17.467 -2.247 0.641 CBA H4S 27 H4S CBB CBB C 0 1 N N N 32.263 27.466 -9.656 -18.641 -3.043 0.068 CBB H4S 28 H4S CBC CBC C 0 1 N N N 33.530 28.192 -9.204 -19.919 -2.685 0.830 CBC H4S 29 H4S CBD CBD C 0 1 N N N 33.188 29.432 -8.382 -21.094 -3.482 0.257 CBD H4S 30 H4S CBE CBE C 0 1 N N N 33.886 30.668 -8.948 -22.372 -3.124 1.018 CBE H4S 31 H4S CBF CBF C 0 1 N N N 34.559 31.471 -7.834 -23.546 -3.920 0.446 CBF H4S 32 H4S CBG CBG C 0 1 N N N 34.520 32.971 -8.136 -24.824 -3.562 1.207 CBG H4S 33 H4S CBH CBH C 0 1 N N N 25.458 24.018 -19.739 -1.547 -0.505 -1.267 CBH H4S 34 H4S CBI CBI C 0 1 N N N 26.370 23.240 -18.793 -0.331 -0.243 -0.375 CBI H4S 35 H4S CBJ CBJ C 0 1 N N N 27.209 22.218 -19.555 0.947 -0.601 -1.136 CBJ H4S 36 H4S CBK CBK C 0 1 N N N 28.690 22.362 -19.206 2.162 -0.339 -0.244 CBK H4S 37 H4S CBL CBL C 0 1 N N N 29.069 21.505 -17.997 3.440 -0.697 -1.005 CBL H4S 38 H4S CBM CBM C 0 1 N N N 30.578 21.536 -17.762 4.655 -0.436 -0.112 CBM H4S 39 H4S CBN CBN C 0 1 N N N 31.218 20.211 -18.183 5.933 -0.794 -0.874 CBN H4S 40 H4S CBO CBO C 0 1 N N N 32.733 20.239 -17.971 7.148 -0.532 0.019 CBO H4S 41 H4S CBP CBP C 0 1 N N N 33.454 20.689 -19.242 8.426 -0.890 -0.742 CBP H4S 42 H4S CBQ CBQ C 0 1 N N N 34.897 20.186 -19.267 9.641 -0.628 0.150 CBQ H4S 43 H4S CBR CBR C 0 1 N N N 35.629 20.711 -20.503 10.919 -0.986 -0.611 CBR H4S 44 H4S CBS CBS C 0 1 N N N 35.660 19.653 -21.606 12.134 -0.725 0.281 CBS H4S 45 H4S CBT CBT C 0 1 N N N 36.112 20.257 -22.937 13.413 -1.082 -0.480 CBT H4S 46 H4S CBU CBU C 0 1 N N N 35.222 19.790 -24.091 14.627 -0.821 0.412 CBU H4S 47 H4S CBV CBV C 0 1 N N N 35.857 18.620 -24.845 15.906 -1.179 -0.349 CBV H4S 48 H4S CBW CBW C 0 1 N N N 35.141 17.312 -24.513 17.121 -0.917 0.543 CBW H4S 49 H4S CBX CBX C 0 1 N N N 34.869 16.502 -25.780 18.399 -1.275 -0.218 CBX H4S 50 H4S CBY CBY C 0 1 N N N 34.370 15.098 -25.433 19.614 -1.013 0.675 CBY H4S 51 H4S CBZ CBZ C 0 1 N N N 32.842 15.032 -25.468 20.892 -1.371 -0.086 CBZ H4S 52 H4S CCA CCA C 0 1 N N N 32.326 13.899 -24.581 22.107 -1.110 0.806 CCA H4S 53 H4S CCB CCB C 0 1 N N N 31.443 14.433 -23.453 23.385 -1.468 0.045 CCB H4S 54 H4S CCC CCC C 0 1 N N N 31.563 13.548 -22.211 24.600 -1.206 0.937 CCC H4S 55 H4S CCD CCD C 0 1 N N N 30.892 14.196 -21.000 25.878 -1.564 0.176 CCD H4S 56 H4S CCE CCE C 0 1 N N N 31.933 14.768 -20.035 27.093 -1.302 1.068 CCE H4S 57 H4S CCF CCF C 0 1 N N N 31.258 15.428 -18.829 28.372 -1.660 0.307 CCF H4S 58 H4S OCG OCG O 0 1 N N N 20.184 25.203 -20.380 -3.376 6.231 1.901 OCG H4S 59 H4S HNAA HNAA H 0 0 N N N 23.527 27.142 -19.468 -4.077 2.057 0.856 HNAA H4S 60 H4S HAB HAB H 0 1 N N N 25.114 28.238 -20.908 -6.369 1.809 0.085 HAB H4S 61 H4S HABA HABA H 0 0 N N N 25.126 29.585 -19.731 -5.722 1.766 -1.572 HABA H4S 62 H4S HAC HAC H 0 1 N N N 26.977 27.850 -19.380 -5.106 -0.204 0.674 HAC H4S 63 H4S HAD HAD H 0 1 N N N 24.936 28.088 -17.147 -6.168 -1.820 -0.929 HAD H4S 64 H4S HAE HAE H 0 1 N N N 22.820 29.780 -20.496 -5.182 3.938 -1.095 HAE H4S 65 H4S HAF HAF H 0 1 N N N 20.498 29.268 -20.035 -2.713 4.099 -1.257 HAF H4S 66 H4S HAG HAG H 0 1 N N N 21.475 26.726 -18.658 -2.510 6.484 -0.607 HAG H4S 67 H4S HAH HAH H 0 1 N N N 19.848 27.079 -21.213 -4.356 7.556 0.655 HAH H4S 68 H4S HAI HAI H 0 1 N N N 22.659 25.981 -20.811 -6.036 6.129 1.790 HAI H4S 69 H4S HAJ HAJ H 0 1 N N N 21.754 28.528 -22.243 -6.239 3.745 1.140 HAJ H4S 70 H4S HAJA HAJA H 0 0 N N N 23.446 27.928 -22.055 -4.667 4.066 1.911 HAJA H4S 71 H4S HOAK HOAK H 0 0 N N N 20.631 29.310 -17.695 -1.549 4.640 0.757 HOAK H4S 72 H4S HOAL HOAL H 0 0 N N N 19.165 26.411 -18.479 -4.467 7.159 -1.798 HOAL H4S 73 H4S HOAM HOAM H 0 0 N N N 22.550 25.955 -23.155 -6.527 6.952 -0.398 HOAM H4S 74 H4S HNAN HNAN H 0 0 N N N 25.016 25.960 -18.230 -4.061 -0.638 -2.018 HNAN H4S 75 H4S HAP HAP H 0 1 N N N 26.643 26.507 -16.546 -7.893 0.570 -0.138 HAP H4S 76 H4S HOAR HOAR H 0 0 N N N 26.214 30.011 -16.654 -6.859 0.586 -2.400 HOAR H4S 77 H4S HOAS HOAS H 0 0 N N N 27.466 27.761 -14.725 -7.203 -1.836 1.333 HOAS H4S 78 H4S HAT HAT H 0 1 N N N 28.445 26.916 -17.995 -8.956 -1.046 -1.741 HAT H4S 79 H4S HATA HATA H 0 0 N N N 28.623 28.622 -17.424 -8.632 -2.356 -0.581 HATA H4S 80 H4S HAU HAU H 0 1 N N N 30.400 27.190 -16.515 -9.984 -1.176 1.130 HAU H4S 81 H4S HAUA HAUA H 0 0 N N N 29.315 27.797 -15.204 -10.308 0.135 -0.030 HAUA H4S 82 H4S HAV HAV H 0 1 N N N 28.258 25.671 -14.965 -11.408 -1.484 -1.553 HAV H4S 83 H4S HAVA HAVA H 0 0 N N N 28.987 25.054 -16.493 -11.085 -2.795 -0.393 HAVA H4S 84 H4S HAW HAW H 0 1 N N N 30.344 24.057 -14.873 -12.437 -1.615 1.318 HAW H4S 85 H4S HAWA HAWA H 0 0 N N N 31.271 25.552 -15.269 -12.761 -0.304 0.159 HAWA H4S 86 H4S HAX HAX H 0 1 N N N 30.260 26.684 -13.304 -13.861 -1.922 -1.364 HAX H4S 87 H4S HAXA HAXA H 0 0 N N N 29.370 25.170 -12.901 -13.537 -3.233 -0.204 HAXA H4S 88 H4S HAY HAY H 0 1 N N N 31.479 23.976 -12.570 -14.889 -2.053 1.507 HAY H4S 89 H4S HAYA HAYA H 0 0 N N N 32.412 25.430 -13.079 -15.213 -0.742 0.347 HAYA H4S 90 H4S HAZ HAZ H 0 1 N N N 30.481 25.990 -10.916 -16.313 -2.361 -1.175 HAZ H4S 91 H4S HAZA HAZA H 0 0 N N N 31.715 24.760 -10.461 -15.990 -3.672 -0.015 HAZA H4S 92 H4S HBA HBA H 0 1 N N N 33.518 26.249 -10.917 -17.342 -2.491 1.696 HBA H4S 93 H4S HBAA HBAA H 0 0 N N N 32.449 27.398 -11.802 -17.666 -1.181 0.536 HBAA H4S 94 H4S HBB HBB H 0 1 N N N 31.466 28.205 -9.824 -18.766 -2.799 -0.986 HBB H4S 95 H4S HBBA HBBA H 0 0 N N N 31.956 26.757 -8.873 -18.442 -4.110 0.174 HBBA H4S 96 H4S HBC HBC H 0 1 N N N 34.132 27.509 -8.587 -19.794 -2.930 1.885 HBC H4S 97 H4S HBCA HBCA H 0 0 N N N 34.102 28.499 -10.092 -20.118 -1.619 0.725 HBCA H4S 98 H4S HBD HBD H 0 1 N N N 32.100 29.591 -8.408 -21.218 -3.238 -0.798 HBD H4S 99 H4S HBDA HBDA H 0 0 N N N 33.519 29.277 -7.344 -20.895 -4.549 0.362 HBDA H4S 100 H4S HBE HBE H 0 1 N N N 34.651 30.348 -9.671 -22.247 -3.368 2.073 HBE H4S 101 H4S HBEA HBEA H 0 0 N N N 33.140 31.304 -9.448 -22.570 -2.057 0.913 HBEA H4S 102 H4S HBF HBF H 0 1 N N N 34.029 31.283 -6.888 -23.671 -3.676 -0.609 HBF H4S 103 H4S HBFA HBFA H 0 0 N N N 35.608 31.151 -7.747 -23.347 -4.987 0.551 HBFA H4S 104 H4S HBG HBG H 0 1 N N N 35.010 33.523 -7.320 -24.699 -3.807 2.262 HBG H4S 105 H4S HBGA HBGA H 0 0 N N N 35.048 33.169 -9.081 -25.023 -2.496 1.102 HBGA H4S 106 H4S HBGB HBGB H 0 0 N N N 33.474 33.300 -8.225 -25.661 -4.130 0.799 HBGB H4S 107 H4S HBH HBH H 0 1 N N N 24.444 24.051 -19.315 -1.573 -1.558 -1.546 HBH H4S 108 H4S HBHA HBHA H 0 0 N N N 25.438 23.513 -20.716 -1.476 0.107 -2.166 HBHA H4S 109 H4S HBI HBI H 0 1 N N N 27.043 23.946 -18.285 -0.306 0.810 -0.096 HBI H4S 110 H4S HBIA HBIA H 0 0 N N N 25.750 22.712 -18.053 -0.402 -0.855 0.524 HBIA H4S 111 H4S HBJ HBJ H 0 1 N N N 26.874 21.206 -19.285 0.921 -1.655 -1.415 HBJ H4S 112 H4S HBJA HBJA H 0 0 N N N 27.078 22.380 -20.635 1.018 0.011 -2.035 HBJA H4S 113 H4S HBK HBK H 0 1 N N N 29.290 22.041 -20.070 2.188 0.714 0.035 HBK H4S 114 H4S HBKA HBKA H 0 0 N N N 28.898 23.416 -18.972 2.091 -0.951 0.655 HBKA H4S 115 H4S HBL HBL H 0 1 N N N 28.559 21.898 -17.105 3.414 -1.751 -1.283 HBL H4S 116 H4S HBLA HBLA H 0 0 N N N 28.756 20.467 -18.181 3.511 -0.085 -1.904 HBLA H4S 117 H4S HBM HBM H 0 1 N N N 31.017 22.352 -18.355 4.681 0.618 0.166 HBM H4S 118 H4S HBMA HBMA H 0 0 N N N 30.772 21.705 -16.692 4.584 -1.048 0.787 HBMA H4S 119 H4S HBN HBN H 0 1 N N N 30.788 19.399 -17.578 5.907 -1.847 -1.152 HBN H4S 120 H4S HBNA HBNA H 0 0 N N N 31.010 20.037 -19.249 6.004 -0.182 -1.773 HBNA H4S 121 H4S HBO HBO H 0 1 N N N 32.968 20.942 -17.158 7.174 0.521 0.297 HBO H4S 122 H4S HBOA HBOA H 0 0 N N N 33.076 19.229 -17.704 7.077 -1.144 0.918 HBOA H4S 123 H4S HBP HBP H 0 1 N N N 32.921 20.286 -20.116 8.400 -1.943 -1.021 HBP H4S 124 H4S HBPA HBPA H 0 0 N N N 33.459 21.788 -19.278 8.497 -0.278 -1.642 HBPA H4S 125 H4S HBQ HBQ H 0 1 N N N 35.417 20.539 -18.364 9.667 0.425 0.428 HBQ H4S 126 H4S HBQA HBQA H 0 0 N N N 34.894 19.086 -19.291 9.570 -1.240 1.049 HBQA H4S 127 H4S HBR HBR H 0 1 N N N 35.106 21.604 -20.877 10.893 -2.040 -0.890 HBR H4S 128 H4S HBRA HBRA H 0 0 N N N 36.661 20.970 -20.225 10.990 -0.374 -1.510 HBRA H4S 129 H4S HBS HBS H 0 1 N N N 36.363 18.858 -21.318 12.160 0.329 0.560 HBS H4S 130 H4S HBSA HBSA H 0 0 N N N 34.650 19.236 -21.728 12.063 -1.337 1.180 HBSA H4S 131 H4S HBT HBT H 0 1 N N N 36.057 21.353 -22.867 13.387 -2.136 -0.759 HBT H4S 132 H4S HBTA HBTA H 0 0 N N N 37.147 19.943 -23.137 13.483 -0.470 -1.379 HBTA H4S 133 H4S HBU HBU H 0 1 N N N 34.253 19.467 -23.684 14.654 0.233 0.691 HBU H4S 134 H4S HBUA HBUA H 0 0 N N N 35.078 20.627 -24.790 14.557 -1.433 1.311 HBUA H4S 135 H4S HBV HBV H 0 1 N N N 35.782 18.806 -25.927 15.880 -2.232 -0.627 HBV H4S 136 H4S HBVA HBVA H 0 0 N N N 36.914 18.535 -24.553 15.977 -0.567 -1.248 HBVA H4S 137 H4S HBW HBW H 0 1 N N N 35.775 16.718 -23.838 17.147 0.136 0.822 HBW H4S 138 H4S HBWA HBWA H 0 0 N N N 34.184 17.542 -24.023 17.050 -1.529 1.443 HBWA H4S 139 H4S HBX HBX H 0 1 N N N 34.102 17.017 -26.377 18.373 -2.329 -0.496 HBX H4S 140 H4S HBXA HBXA H 0 0 N N N 35.801 16.418 -26.358 18.470 -0.663 -1.117 HBXA H4S 141 H4S HBY HBY H 0 1 N N N 34.775 14.384 -26.166 19.640 0.040 0.953 HBY H4S 142 H4S HBYA HBYA H 0 0 N N N 34.715 14.836 -24.422 19.543 -1.625 1.574 HBYA H4S 143 H4S HBZ HBZ H 0 1 N N N 32.434 15.986 -25.104 20.866 -2.425 -0.365 HBZ H4S 144 H4S HBZA HBZA H 0 0 N N N 32.515 14.854 -26.503 20.963 -0.759 -0.986 HBZA H4S 145 H4S HCA HCA H 0 1 N N N 31.735 13.206 -25.198 22.133 -0.056 1.084 HCA H4S 146 H4S HCAA HCAA H 0 0 N N N 33.186 13.373 -24.141 22.036 -1.722 1.705 HCAA H4S 147 H4S HCB HCB H 0 1 N N N 31.762 15.455 -23.199 23.359 -2.521 -0.234 HCB H4S 148 H4S HCBA HCBA H 0 0 N N N 30.396 14.442 -23.789 23.456 -0.856 -0.854 HCBA H4S 149 H4S HCC HCC H 0 1 N N N 31.076 12.583 -22.414 24.626 -0.153 1.216 HCC H4S 150 H4S HCCA HCCA H 0 0 N N N 32.629 13.393 -21.986 24.529 -1.818 1.836 HCCA H4S 151 H4S HCD HCD H 0 1 N N N 30.240 15.012 -21.347 25.852 -2.618 -0.103 HCD H4S 152 H4S HCDA HCDA H 0 0 N N N 30.296 13.436 -20.473 25.949 -0.952 -0.723 HCDA H4S 153 H4S HCE HCE H 0 1 N N N 32.579 13.951 -19.681 27.119 -0.249 1.347 HCE H4S 154 H4S HCEA HCEA H 0 0 N N N 32.536 15.521 -20.564 27.022 -1.914 1.967 HCEA H4S 155 H4S HCF HCF H 0 1 N N N 32.027 15.830 -18.153 28.346 -2.714 0.029 HCF H4S 156 H4S HCFA HCFA H 0 0 N N N 30.609 16.247 -19.175 28.442 -1.048 -0.592 HCFA H4S 157 H4S HCFB HCFB H 0 0 N N N 30.653 14.681 -18.294 29.237 -1.474 0.943 HCFB H4S 158 H4S HOCG HOCG H 0 0 N N N 20.096 24.751 -21.211 -3.769 6.531 2.731 HOCG H4S 159 # 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 H4S NAA CAB SING N N 1 H4S NAA CAE SING N N 2 H4S CAB CAC SING N N 3 H4S CAC CAD SING N N 4 H4S CAC NAN SING N N 5 H4S CAD CAP SING N N 6 H4S CAD OAR SING N N 7 H4S CAE CAF SING N N 8 H4S CAE CAJ SING N N 9 H4S CAF CAG SING N N 10 H4S CAF OAK SING N N 11 H4S CAG CAH SING N N 12 H4S CAG OAL SING N N 13 H4S CAH CAI SING N N 14 H4S CAH OCG SING N N 15 H4S CAI CAJ SING N N 16 H4S CAI OAM SING N N 17 H4S NAN CAO SING N N 18 H4S CAO OAQ DOUB N N 19 H4S CAO CBH SING N N 20 H4S CAP OAS SING N N 21 H4S CAP CAT SING N N 22 H4S CAT CAU SING N N 23 H4S CAU CAV SING N N 24 H4S CAV CAW SING N N 25 H4S CAW CAX SING N N 26 H4S CAX CAY SING N N 27 H4S CAY CAZ SING N N 28 H4S CAZ CBA SING N N 29 H4S CBA CBB SING N N 30 H4S CBB CBC SING N N 31 H4S CBC CBD SING N N 32 H4S CBD CBE SING N N 33 H4S CBE CBF SING N N 34 H4S CBF CBG SING N N 35 H4S CBH CBI SING N N 36 H4S CBI CBJ SING N N 37 H4S CBJ CBK SING N N 38 H4S CBK CBL SING N N 39 H4S CBL CBM SING N N 40 H4S CBM CBN SING N N 41 H4S CBN CBO SING N N 42 H4S CBO CBP SING N N 43 H4S CBP CBQ SING N N 44 H4S CBQ CBR SING N N 45 H4S CBR CBS SING N N 46 H4S CBS CBT SING N N 47 H4S CBT CBU SING N N 48 H4S CBU CBV SING N N 49 H4S CBV CBW SING N N 50 H4S CBW CBX SING N N 51 H4S CBX CBY SING N N 52 H4S CBY CBZ SING N N 53 H4S CBZ CCA SING N N 54 H4S CCA CCB SING N N 55 H4S CCB CCC SING N N 56 H4S CCC CCD SING N N 57 H4S CCD CCE SING N N 58 H4S CCE CCF SING N N 59 H4S NAA HNAA SING N N 60 H4S CAB HAB SING N N 61 H4S CAB HABA SING N N 62 H4S CAC HAC SING N N 63 H4S CAD HAD SING N N 64 H4S CAE HAE SING N N 65 H4S CAF HAF SING N N 66 H4S CAG HAG SING N N 67 H4S CAH HAH SING N N 68 H4S CAI HAI SING N N 69 H4S CAJ HAJ SING N N 70 H4S CAJ HAJA SING N N 71 H4S OAK HOAK SING N N 72 H4S OAL HOAL SING N N 73 H4S OAM HOAM SING N N 74 H4S NAN HNAN SING N N 75 H4S CAP HAP SING N N 76 H4S OAR HOAR SING N N 77 H4S OAS HOAS SING N N 78 H4S CAT HAT SING N N 79 H4S CAT HATA SING N N 80 H4S CAU HAU SING N N 81 H4S CAU HAUA SING N N 82 H4S CAV HAV SING N N 83 H4S CAV HAVA SING N N 84 H4S CAW HAW SING N N 85 H4S CAW HAWA SING N N 86 H4S CAX HAX SING N N 87 H4S CAX HAXA SING N N 88 H4S CAY HAY SING N N 89 H4S CAY HAYA SING N N 90 H4S CAZ HAZ SING N N 91 H4S CAZ HAZA SING N N 92 H4S CBA HBA SING N N 93 H4S CBA HBAA SING N N 94 H4S CBB HBB SING N N 95 H4S CBB HBBA SING N N 96 H4S CBC HBC SING N N 97 H4S CBC HBCA SING N N 98 H4S CBD HBD SING N N 99 H4S CBD HBDA SING N N 100 H4S CBE HBE SING N N 101 H4S CBE HBEA SING N N 102 H4S CBF HBF SING N N 103 H4S CBF HBFA SING N N 104 H4S CBG HBG SING N N 105 H4S CBG HBGA SING N N 106 H4S CBG HBGB SING N N 107 H4S CBH HBH SING N N 108 H4S CBH HBHA SING N N 109 H4S CBI HBI SING N N 110 H4S CBI HBIA SING N N 111 H4S CBJ HBJ SING N N 112 H4S CBJ HBJA SING N N 113 H4S CBK HBK SING N N 114 H4S CBK HBKA SING N N 115 H4S CBL HBL SING N N 116 H4S CBL HBLA SING N N 117 H4S CBM HBM SING N N 118 H4S CBM HBMA SING N N 119 H4S CBN HBN SING N N 120 H4S CBN HBNA SING N N 121 H4S CBO HBO SING N N 122 H4S CBO HBOA SING N N 123 H4S CBP HBP SING N N 124 H4S CBP HBPA SING N N 125 H4S CBQ HBQ SING N N 126 H4S CBQ HBQA SING N N 127 H4S CBR HBR SING N N 128 H4S CBR HBRA SING N N 129 H4S CBS HBS SING N N 130 H4S CBS HBSA SING N N 131 H4S CBT HBT SING N N 132 H4S CBT HBTA SING N N 133 H4S CBU HBU SING N N 134 H4S CBU HBUA SING N N 135 H4S CBV HBV SING N N 136 H4S CBV HBVA SING N N 137 H4S CBW HBW SING N N 138 H4S CBW HBWA SING N N 139 H4S CBX HBX SING N N 140 H4S CBX HBXA SING N N 141 H4S CBY HBY SING N N 142 H4S CBY HBYA SING N N 143 H4S CBZ HBZ SING N N 144 H4S CBZ HBZA SING N N 145 H4S CCA HCA SING N N 146 H4S CCA HCAA SING N N 147 H4S CCB HCB SING N N 148 H4S CCB HCBA SING N N 149 H4S CCC HCC SING N N 150 H4S CCC HCCA SING N N 151 H4S CCD HCD SING N N 152 H4S CCD HCDA SING N N 153 H4S CCE HCE SING N N 154 H4S CCE HCEA SING N N 155 H4S CCF HCF SING N N 156 H4S CCF HCFA SING N N 157 H4S CCF HCFB SING N N 158 H4S OCG HOCG SING N N 159 # 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 H4S SMILES ACDLabs 12.01 "O=C(NC(C(O)C(O)CCCCCCCCCCCCCC)CNC1C(O)C(O)C(O)C(O)C1)CCCCCCCCCCCCCCCCCCCCCCCCC" H4S SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" H4S SMILES CACTVS 3.370 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CN[CH]1C[CH](O)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC" H4S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O" H4S SMILES "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CNC1CC(C(C(C1O)O)O)O)C(C(CCCCCCCCCCCCCC)O)O" H4S InChI InChI 1.03 ;InChI=1S/C50H100N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(55)52-43(41-51-42-40-45(54)49(58)50(59)48(42)57)47(56)44(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-45,47-51,53-54,56-59H,3-41H2,1-2H3,(H,52,55)/t42-,43-,44+,45-,47-,48-,49+,50+/m0/s1 ; H4S InChIKey InChI 1.03 XXEARWSQDQWKKF-KVWQTNEHSA-N # 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 H4S "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosanamide" H4S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-[(2S,3S,4R)-3,4-bis(oxidanyl)-1-[[(1S,2S,3R,4R,5S)-2,3,4,5-tetrakis(oxidanyl)cyclohexyl]amino]octadecan-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 H4S "Create component" 2011-05-05 RCSB H4S "Modify descriptor" 2011-06-04 RCSB #