data_6SA # _chem_comp.id 6SA _chem_comp.name "ACARBOSE DERIVED HEXASACCHARIDE" _chem_comp.type SACCHARIDE _chem_comp.pdbx_type ATOMS _chem_comp.formula "C37 H63 N O28" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4,6-DIDEOXY-4-{[(4R,5R)-4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYRANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL-(1->4)-ALPHA-D-XYLO-HEXOPYRANOSYL-(1->6)-BETA-D-ARABINO-HEXOPYRANOSE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-09-15 _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 969.886 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6SA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1XD1 _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 6SA CR1 CR1 C 0 1 N N S 1.536 15.771 40.418 -6.558 -1.178 2.817 CR1 6SA 1 6SA CR2 CR2 C 0 1 N N R 1.573 14.606 41.447 -6.488 0.105 3.648 CR2 6SA 2 6SA CR3 CR3 C 0 1 N N R 2.772 15.036 42.403 -5.913 1.231 2.781 CR3 6SA 3 6SA CR4 CR4 C 0 1 N N S 4.090 15.100 41.565 -4.578 0.762 2.190 CR4 6SA 4 6SA CR5 CR5 C 0 1 N N R 3.942 16.160 40.439 -4.791 -0.572 1.470 CR5 6SA 5 6SA CR6 CR6 C 0 1 N N N 5.190 16.226 39.539 -3.470 -1.033 0.850 CR6 6SA 6 6SA OR1 OR1 O 0 1 N N N 1.347 17.022 41.199 -7.378 -0.956 1.668 OR1 6SA 7 6SA OR2 OR2 O 0 1 N N N 0.374 14.575 42.203 -7.799 0.463 4.089 OR2 6SA 8 6SA OR3 OR3 O 0 1 N N N 2.946 14.038 43.413 -5.700 2.395 3.581 OR3 6SA 9 6SA OR4 OR4 O 0 1 N N N 5.199 15.512 42.383 -4.098 1.736 1.261 OR4 6SA 10 6SA OR5 OR5 O 0 1 N N N 2.806 15.810 39.636 -5.248 -1.554 2.397 OR5 6SA 11 6SA OR6 OR6 O 0 1 N N N 5.338 15.042 38.798 -3.692 -2.218 0.083 OR6 6SA 12 6SA CY1 CY1 C 0 1 N N R 6.313 14.714 42.497 -3.473 2.766 2.029 CY1 6SA 13 6SA CY2 CY2 C 0 1 N N R 6.725 14.597 43.978 -3.221 3.983 1.136 CY2 6SA 14 6SA CY3 CY3 C 0 1 N N S 7.189 15.975 44.543 -2.330 3.564 -0.039 CY3 6SA 15 6SA CY4 CY4 C 0 1 N N S 8.401 16.441 43.723 -1.070 2.892 0.519 CY4 6SA 16 6SA CY5 CY5 C 0 1 N N R 7.942 16.598 42.227 -1.484 1.757 1.457 CY5 6SA 17 6SA CY6 CY6 C 0 1 N N N 9.092 17.046 41.333 -0.233 1.057 1.992 CY6 6SA 18 6SA OY2 OY2 O 0 1 N N N 5.609 14.091 44.687 -4.467 4.478 0.640 OY2 6SA 19 6SA OY3 OY3 O 0 1 N N N 7.554 15.820 45.888 -1.965 4.718 -0.799 OY3 6SA 20 6SA NY4 NY4 N 0 1 N N N 8.918 17.779 44.231 -0.272 2.348 -0.588 NY4 6SA 21 6SA OY5 OY5 O 0 1 N N N 7.433 15.275 41.736 -2.235 2.284 2.549 OY5 6SA 22 6SA CQ1 CQ1 C 0 1 N N S 10.133 17.767 45.189 0.670 3.402 -0.988 CQ1 6SA 23 6SA CQ2 CQ2 C 0 1 N N S 11.010 19.031 45.014 1.030 3.228 -2.465 CQ2 6SA 24 6SA OQ2 OQ2 O 0 1 N N N 10.246 20.173 45.220 -0.163 3.067 -3.235 OQ2 6SA 25 6SA CQ3 CQ3 C 0 1 N N R 11.643 19.047 43.558 1.908 1.982 -2.610 CQ3 6SA 26 6SA OQ3 OQ3 O 0 1 N N N 12.422 20.186 43.365 2.121 1.696 -3.994 OQ3 6SA 27 6SA CQ4 CQ4 C 0 1 N N R 12.538 17.797 43.320 3.251 2.257 -1.929 CQ4 6SA 28 6SA OQ4 OQ4 O 0 1 N N N 12.565 17.454 41.944 3.990 1.037 -1.837 OQ4 6SA 29 6SA CQ5 CQ5 C 0 1 N N N 12.090 16.523 44.131 3.028 2.808 -0.551 CQ5 6SA 30 6SA CQ6 CQ6 C 0 1 N N N 11.011 16.518 44.966 1.907 3.310 -0.143 CQ6 6SA 31 6SA CQ7 CQ7 C 0 1 N N N 12.889 15.264 43.967 4.182 2.775 0.418 CQ7 6SA 32 6SA OQ7 OQ7 O 0 1 N N N 14.015 15.375 44.833 3.833 3.501 1.599 OQ7 6SA 33 6SA CW1 CW1 C 0 1 N N R 1.619 19.635 37.193 -8.681 -1.013 -2.215 CW1 6SA 34 6SA CW2 CW2 C 0 1 N N R 0.454 18.966 36.499 -9.041 -2.305 -2.952 CW2 6SA 35 6SA CW3 CW3 C 0 1 N N S -0.772 18.987 37.479 -9.724 -3.265 -1.972 CW3 6SA 36 6SA CW4 CW4 C 0 1 N N S -0.316 18.123 38.700 -8.817 -3.443 -0.749 CW4 6SA 37 6SA CW5 CW5 C 0 1 N N R 0.874 18.922 39.369 -8.475 -2.065 -0.177 CW5 6SA 38 6SA CW6 CW6 C 0 1 N N N 1.572 18.273 40.551 -7.599 -2.233 1.065 CW6 6SA 39 6SA OW2 OW2 O 0 1 N N N 0.190 19.702 35.312 -9.929 -2.008 -4.031 OW2 6SA 40 6SA OW3 OW3 O 0 1 N N N -1.845 18.354 36.841 -9.932 -4.529 -2.606 OW3 6SA 41 6SA OW4 OW4 O 0 1 N N N -1.360 18.057 39.651 -9.497 -4.216 0.242 OW4 6SA 42 6SA OW5 OW5 O 0 1 N N N 1.962 19.026 38.418 -7.772 -1.299 -1.154 OW5 6SA 43 6SA OW1 OW1 O 0 1 N Y N 2.775 19.647 36.362 -8.071 -0.100 -3.130 OW1 6SA 44 6SA CP1 CP1 C 0 1 N N S 13.593 18.097 41.257 5.256 1.274 -2.457 CP1 6SA 45 6SA CP2 CP2 C 0 1 N N R 13.251 18.367 39.783 5.703 0.013 -3.198 CP2 6SA 46 6SA CP3 CP3 C 0 1 N N R 13.252 17.098 38.950 5.798 -1.147 -2.202 CP3 6SA 47 6SA CP4 CP4 C 0 1 N N S 14.648 16.451 39.037 6.700 -0.720 -1.039 CP4 6SA 48 6SA CP5 CP5 C 0 1 N N R 14.882 16.093 40.554 6.178 0.597 -0.460 CP5 6SA 49 6SA CP6 CP6 C 0 1 N N N 16.243 15.419 40.788 7.054 1.013 0.724 CP6 6SA 50 6SA OU2 OU2 O 0 1 N N N 11.996 19.030 39.725 4.752 -0.307 -4.216 OU2 6SA 51 6SA OP3 OP3 O 0 1 N N N 12.945 17.438 37.613 6.356 -2.293 -2.847 OP3 6SA 52 6SA OP4 OP4 O 0 1 N N N 14.678 15.260 38.265 6.685 -1.727 -0.025 OP4 6SA 53 6SA OP5 OP5 O 0 1 N N N 14.852 17.339 41.329 6.217 1.613 -1.459 OP5 6SA 54 6SA OP6 OP6 O 0 1 N N N 17.302 16.185 40.260 6.514 2.192 1.325 OP6 6SA 55 6SA CV1 CV1 C 0 1 N N R 15.737 15.341 37.282 7.668 -2.698 -0.393 CV1 6SA 56 6SA CV2 CV2 C 0 1 N N R 15.247 15.146 35.822 7.406 -4.000 0.367 CV2 6SA 57 6SA CV3 CV3 C 0 1 N N S 14.676 13.720 35.659 7.458 -3.721 1.872 CV3 6SA 58 6SA CV4 CV4 C 0 1 N N S 15.812 12.736 35.955 8.789 -3.034 2.196 CV4 6SA 59 6SA CV5 CV5 C 0 1 N N R 16.285 12.946 37.443 8.947 -1.804 1.299 CV5 6SA 60 6SA CV6 CV6 C 0 1 N N N 17.439 11.995 37.791 10.259 -1.093 1.640 CV6 6SA 61 6SA OV2 OV2 O 0 1 N N N 14.248 16.116 35.558 6.115 -4.506 0.018 OV2 6SA 62 6SA OV3 OV3 O 0 1 N N N 14.233 13.554 34.324 7.364 -4.950 2.594 OV3 6SA 63 6SA OV4 OV4 O 0 1 N N N 15.326 11.410 35.803 8.799 -2.630 3.567 OV4 6SA 64 6SA OV5 OV5 O 0 1 N N N 16.756 14.315 37.577 8.966 -2.204 -0.070 OV5 6SA 65 6SA OV6 OV6 O 0 1 N N N 17.040 10.647 37.677 10.350 0.121 0.892 OV6 6SA 66 6SA HR1 HR1 H 0 1 N N N 0.707 15.640 39.684 -6.988 -1.978 3.421 HR1 6SA 67 6SA HR2 HR2 H 0 1 N N N 1.690 13.604 40.973 -5.843 -0.055 4.513 HR2 6SA 68 6SA HR3 HR3 H 0 1 N N N 2.546 16.026 42.863 -6.608 1.463 1.975 HR3 6SA 69 6SA HR4 HR4 H 0 1 N N N 4.274 14.082 41.148 -3.850 0.632 2.991 HR4 6SA 70 6SA HR5 HR5 H 0 1 N N N 3.813 17.161 40.914 -5.534 -0.442 0.684 HR5 6SA 71 6SA HR61 1HR6 H 0 0 N N N 6.108 16.462 40.126 -3.080 -0.248 0.202 HR61 6SA 72 6SA HR62 2HR6 H 0 0 N N N 5.175 17.125 38.880 -2.750 -1.242 1.642 HR62 6SA 73 6SA H5 H5 H 0 1 N N N 0.397 13.863 42.832 -8.122 -0.271 4.630 H5 6SA 74 6SA H4 H4 H 0 1 N N N 3.661 14.295 43.983 -6.563 2.655 3.932 H4 6SA 75 6SA HR6 HR6 H 0 1 N N N 6.108 15.083 38.243 -2.837 -2.474 -0.289 HR6 6SA 76 6SA HY1 HY1 H 0 1 N N N 6.062 13.707 42.090 -4.126 3.051 2.854 HY1 6SA 77 6SA HY2 HY2 H 0 1 N N N 7.594 13.907 44.090 -2.723 4.762 1.712 HY2 6SA 78 6SA HY3 HY3 H 0 1 N N N 6.369 16.728 44.474 -2.868 2.862 -0.675 HY3 6SA 79 6SA H1 H1 H 0 1 N N N 9.222 15.693 43.816 -0.479 3.625 1.068 H1 6SA 80 6SA HY5 HY5 H 0 1 N N N 7.143 17.375 42.185 -2.095 1.039 0.910 HY5 6SA 81 6SA HY61 1HY6 H 0 0 N N N 9.968 16.361 41.421 -0.518 0.345 2.767 HY61 6SA 82 6SA HY62 2HY6 H 0 0 N N N 8.767 17.157 40.272 0.264 0.529 1.178 HY62 6SA 83 6SA HY63 3HY6 H 0 0 N N N 9.565 17.981 41.715 0.447 1.798 2.412 HY63 6SA 84 6SA H3 H3 H 0 1 N N N 5.863 14.019 45.600 -4.997 4.722 1.411 H3 6SA 85 6SA H2 H2 H 0 1 N N N 7.837 16.659 46.232 -2.788 5.114 -1.118 H2 6SA 86 6SA HY4 HY4 H 0 1 N N N 8.151 18.291 44.668 0.280 1.596 -0.205 HY4 6SA 87 6SA HQ1 HQ1 H 0 1 N N N 9.719 17.750 46.224 0.205 4.377 -0.842 HQ1 6SA 88 6SA HQ2 HQ2 H 0 1 N N N 11.833 19.013 45.766 1.576 4.104 -2.814 HQ2 6SA 89 6SA H10 H10 H 0 1 N N N 10.784 20.949 45.113 0.112 2.947 -4.154 H10 6SA 90 6SA HQ3 HQ3 H 0 1 N N N 10.794 19.043 42.836 1.421 1.132 -2.131 HQ3 6SA 91 6SA H11 H11 H 0 1 N N N 12.801 20.196 42.494 1.251 1.530 -4.382 H11 6SA 92 6SA HQ4 HQ4 H 0 1 N N N 13.549 18.094 43.684 3.815 2.978 -2.520 HQ4 6SA 93 6SA HQ6 HQ6 H 0 1 N N N 10.854 15.537 45.445 1.859 3.687 0.868 HQ6 6SA 94 6SA HQ71 1HQ7 H 0 0 N N N 13.168 15.056 42.908 4.406 1.741 0.681 HQ71 6SA 95 6SA HQ72 2HQ7 H 0 0 N N N 12.291 14.339 44.140 5.057 3.231 -0.043 HQ72 6SA 96 6SA HQ7 HQ7 H 0 1 N N N 14.521 14.578 44.729 4.624 3.527 2.155 HQ7 6SA 97 6SA HW1 HW1 H 0 1 N N N 1.277 20.675 37.402 -9.586 -0.565 -1.805 HW1 6SA 98 6SA HW2 HW2 H 0 1 N N N 0.668 17.906 36.229 -8.134 -2.767 -3.343 HW2 6SA 99 6SA HW3 HW3 H 0 1 N N N -1.081 20.015 37.781 -10.682 -2.850 -1.661 HW3 6SA 100 6SA HW4 HW4 H 0 1 N N N -0.033 17.093 38.379 -7.901 -3.954 -1.045 HW4 6SA 101 6SA HW5 HW5 H 0 1 N N N 0.373 19.862 39.698 -9.395 -1.547 0.095 HW5 6SA 102 6SA HW61 1HW6 H 0 0 N N N 2.651 18.257 40.270 -6.642 -2.670 0.779 HW61 6SA 103 6SA HW62 2HW6 H 0 0 N N N 1.512 19.030 41.367 -8.100 -2.889 1.777 HW62 6SA 104 6SA H7 H7 H 0 1 N N N -0.542 19.282 34.876 -9.462 -1.397 -4.618 H7 6SA 105 6SA H8 H8 H 0 1 N N N -2.587 18.367 37.434 -10.496 -4.367 -3.374 H8 6SA 106 6SA H9 H9 H 0 1 N N N -1.083 17.532 40.393 -9.700 -5.071 -0.161 H9 6SA 107 6SA H6 H6 H 0 1 N N N 3.507 20.067 36.798 -7.864 0.701 -2.629 H6 6SA 108 6SA HP1 HP1 H 0 1 N N N 13.721 19.079 41.769 5.164 2.097 -3.166 HP1 6SA 109 6SA HP2 HP2 H 0 1 N N N 14.041 19.019 39.341 6.679 0.183 -3.653 HP2 6SA 110 6SA HP3 HP3 H 0 1 N N N 12.493 16.373 39.326 4.804 -1.387 -1.825 HP3 6SA 111 6SA HP4 HP4 H 0 1 N N N 15.434 17.141 38.650 7.719 -0.581 -1.400 HP4 6SA 112 6SA HP5 HP5 H 0 1 N N N 14.083 15.382 40.869 5.151 0.461 -0.120 HP5 6SA 113 6SA HP61 1HP6 H 0 0 N N N 16.255 14.378 40.388 7.077 0.209 1.459 HP61 6SA 114 6SA HP62 2HP6 H 0 0 N N N 16.404 15.193 41.868 8.066 1.215 0.373 HP62 6SA 115 6SA HU2 HU2 H 0 1 N N N 11.785 19.197 38.814 4.724 0.447 -4.820 HU2 6SA 116 6SA H15 H15 H 0 1 N N N 12.946 16.644 37.092 5.758 -2.527 -3.570 H15 6SA 117 6SA HP6 HP6 H 0 1 N N N 18.143 15.768 40.405 7.047 2.374 2.111 HP6 6SA 118 6SA HV1 HV1 H 0 1 N N N 16.157 16.372 37.354 7.608 -2.885 -1.465 HV1 6SA 119 6SA HV2 HV2 H 0 1 N N N 16.089 15.272 35.102 8.168 -4.734 0.105 HV2 6SA 120 6SA HV3 HV3 H 0 1 N N N 13.819 13.544 36.350 6.631 -3.068 2.152 HV3 6SA 121 6SA HV4 HV4 H 0 1 N N N 16.663 12.907 35.255 9.611 -3.726 2.014 HV4 6SA 122 6SA HV5 HV5 H 0 1 N N N 15.433 12.738 38.131 8.112 -1.124 1.467 HV5 6SA 123 6SA HV61 1HV6 H 0 0 N N N 17.861 12.214 38.800 10.283 -0.866 2.706 HV61 6SA 124 6SA HV62 2HV6 H 0 0 N N N 18.345 12.208 37.177 11.099 -1.740 1.387 HV62 6SA 125 6SA H14 H14 H 0 1 N N N 13.948 15.997 34.665 6.126 -4.667 -0.935 H14 6SA 126 6SA H13 H13 H 0 1 N N N 13.882 12.677 34.224 6.514 -5.347 2.361 H13 6SA 127 6SA H12 H12 H 0 1 N N N 16.031 10.800 35.987 8.697 -3.434 4.096 H12 6SA 128 6SA HV6 HV6 H 0 1 N N N 17.754 10.059 37.892 11.189 0.536 1.135 HV6 6SA 129 # # 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 6SA CR1 CR2 SING N N 1 6SA CR1 OR1 SING N N 2 6SA CR1 OR5 SING N N 3 6SA CR1 HR1 SING N N 4 6SA CR2 CR3 SING N N 5 6SA CR2 OR2 SING N N 6 6SA CR2 HR2 SING N N 7 6SA CR3 CR4 SING N N 8 6SA CR3 OR3 SING N N 9 6SA CR3 HR3 SING N N 10 6SA CR4 CR5 SING N N 11 6SA CR4 OR4 SING N N 12 6SA CR4 HR4 SING N N 13 6SA CR5 CR6 SING N N 14 6SA CR5 OR5 SING N N 15 6SA CR5 HR5 SING N N 16 6SA CR6 OR6 SING N N 17 6SA CR6 HR61 SING N N 18 6SA CR6 HR62 SING N N 19 6SA OR1 CW6 SING N N 20 6SA OR2 H5 SING N N 21 6SA OR3 H4 SING N N 22 6SA OR4 CY1 SING N N 23 6SA OR6 HR6 SING N N 24 6SA CY1 CY2 SING N N 25 6SA CY1 OY5 SING N N 26 6SA CY1 HY1 SING N N 27 6SA CY2 CY3 SING N N 28 6SA CY2 OY2 SING N N 29 6SA CY2 HY2 SING N N 30 6SA CY3 CY4 SING N N 31 6SA CY3 OY3 SING N N 32 6SA CY3 HY3 SING N N 33 6SA CY4 CY5 SING N N 34 6SA CY4 NY4 SING N N 35 6SA CY4 H1 SING N N 36 6SA CY5 CY6 SING N N 37 6SA CY5 OY5 SING N N 38 6SA CY5 HY5 SING N N 39 6SA CY6 HY61 SING N N 40 6SA CY6 HY62 SING N N 41 6SA CY6 HY63 SING N N 42 6SA OY2 H3 SING N N 43 6SA OY3 H2 SING N N 44 6SA NY4 CQ1 SING N N 45 6SA NY4 HY4 SING N N 46 6SA CQ1 CQ2 SING N N 47 6SA CQ1 CQ6 SING N N 48 6SA CQ1 HQ1 SING N N 49 6SA CQ2 OQ2 SING N N 50 6SA CQ2 CQ3 SING N N 51 6SA CQ2 HQ2 SING N N 52 6SA OQ2 H10 SING N N 53 6SA CQ3 OQ3 SING N N 54 6SA CQ3 CQ4 SING N N 55 6SA CQ3 HQ3 SING N N 56 6SA OQ3 H11 SING N N 57 6SA CQ4 OQ4 SING N N 58 6SA CQ4 CQ5 SING N N 59 6SA CQ4 HQ4 SING N N 60 6SA OQ4 CP1 SING N N 61 6SA CQ5 CQ6 DOUB N N 62 6SA CQ5 CQ7 SING N N 63 6SA CQ6 HQ6 SING N N 64 6SA CQ7 OQ7 SING N N 65 6SA CQ7 HQ71 SING N N 66 6SA CQ7 HQ72 SING N N 67 6SA OQ7 HQ7 SING N N 68 6SA CW1 CW2 SING N N 69 6SA CW1 OW5 SING N N 70 6SA CW1 OW1 SING N N 71 6SA CW1 HW1 SING N N 72 6SA CW2 CW3 SING N N 73 6SA CW2 OW2 SING N N 74 6SA CW2 HW2 SING N N 75 6SA CW3 CW4 SING N N 76 6SA CW3 OW3 SING N N 77 6SA CW3 HW3 SING N N 78 6SA CW4 CW5 SING N N 79 6SA CW4 OW4 SING N N 80 6SA CW4 HW4 SING N N 81 6SA CW5 CW6 SING N N 82 6SA CW5 OW5 SING N N 83 6SA CW5 HW5 SING N N 84 6SA CW6 HW61 SING N N 85 6SA CW6 HW62 SING N N 86 6SA OW2 H7 SING N N 87 6SA OW3 H8 SING N N 88 6SA OW4 H9 SING N N 89 6SA OW1 H6 SING N N 90 6SA CP1 CP2 SING N N 91 6SA CP1 OP5 SING N N 92 6SA CP1 HP1 SING N N 93 6SA CP2 CP3 SING N N 94 6SA CP2 OU2 SING N N 95 6SA CP2 HP2 SING N N 96 6SA CP3 CP4 SING N N 97 6SA CP3 OP3 SING N N 98 6SA CP3 HP3 SING N N 99 6SA CP4 CP5 SING N N 100 6SA CP4 OP4 SING N N 101 6SA CP4 HP4 SING N N 102 6SA CP5 CP6 SING N N 103 6SA CP5 OP5 SING N N 104 6SA CP5 HP5 SING N N 105 6SA CP6 OP6 SING N N 106 6SA CP6 HP61 SING N N 107 6SA CP6 HP62 SING N N 108 6SA OU2 HU2 SING N N 109 6SA OP3 H15 SING N N 110 6SA OP4 CV1 SING N N 111 6SA OP6 HP6 SING N N 112 6SA CV1 CV2 SING N N 113 6SA CV1 OV5 SING N N 114 6SA CV1 HV1 SING N N 115 6SA CV2 CV3 SING N N 116 6SA CV2 OV2 SING N N 117 6SA CV2 HV2 SING N N 118 6SA CV3 CV4 SING N N 119 6SA CV3 OV3 SING N N 120 6SA CV3 HV3 SING N N 121 6SA CV4 CV5 SING N N 122 6SA CV4 OV4 SING N N 123 6SA CV4 HV4 SING N N 124 6SA CV5 CV6 SING N N 125 6SA CV5 OV5 SING N N 126 6SA CV5 HV5 SING N N 127 6SA CV6 OV6 SING N N 128 6SA CV6 HV61 SING N N 129 6SA CV6 HV62 SING N N 130 6SA OV2 H14 SING N N 131 6SA OV3 H13 SING N N 132 6SA OV4 H12 SING N N 133 6SA OV6 HV6 SING N N 134 # # 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 6SA SMILES ACDLabs 10.04 "O(C4C(=CC(NC3C(OC(OC2C(O)C(O)C(OCC1OC(O)C(O)C(O)C1O)OC2CO)C(O)C3O)C)C(O)C4O)CO)C6OC(C(OC5OC(CO)C(O)C(O)C5O)C(O)C6O)CO" 6SA SMILES_CANONICAL CACTVS 3.341 "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4C=C(CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O" 6SA SMILES CACTVS 3.341 "C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OC[CH]3O[CH](O)[CH](O)[CH](O)[CH]3O)O[CH]2CO)[CH](O)[CH](O)[CH]1N[CH]4C=C(CO)[CH](O[CH]5O[CH](CO)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH](O)[CH]5O)[CH](O)[CH]4O" 6SA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)CO" 6SA SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)O)O)O)O)CO)O)O)NC4C=C(C(C(C4O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)CO" 6SA InChI InChI 1.03 "InChI=1S/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16+,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-/m1/s1" 6SA InChIKey InChI 1.03 MBNITLCAVXHYER-DHAMQIFDSA-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 6SA "SYSTEMATIC NAME" ACDLabs 10.04 "4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->6)-beta-D-glucopyranose" 6SA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]-3,4-dihydroxy-6-methyl-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6SA "Create component" 2004-09-15 RCSB 6SA "Modify descriptor" 2011-06-04 RCSB 6SA "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6SA _pdbx_chem_comp_synonyms.name "4,6-DIDEOXY-4-{[(4R,5R)-4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYRANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL-(1->4)-ALPHA-D-XYLO-HEXOPYRANOSYL-(1->6)-BETA-D-ARABINO-HEXOPYRANOSE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##