data_ROM # _chem_comp.id ROM _chem_comp.name "C-1027 AROMATIZED CHROMOPHORE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C43 H45 Cl N3 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2001-02-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 847.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ROM _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 1HZL _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 ROM "C1'" "C1'" C 0 1 N N S -8.640 8.440 -7.049 -0.029 -3.540 -4.227 "C1'" ROM 1 ROM "C2'" "C2'" C 0 1 N N R -9.477 7.805 -8.137 1.378 -3.068 -3.859 "C2'" ROM 2 ROM "C3'" "C3'" C 0 1 N N R -8.755 8.007 -9.456 2.427 -3.674 -4.793 "C3'" ROM 3 ROM "C4'" "C4'" C 0 1 N N S -8.557 9.529 -9.686 2.261 -5.202 -4.825 "C4'" ROM 4 ROM "C5'" "C5'" C 0 1 N N N -7.880 10.174 -8.440 0.796 -5.649 -5.116 "C5'" ROM 5 ROM "O5'" "O5'" O 0 1 N N N -8.566 9.828 -7.252 -0.109 -4.964 -4.230 "O5'" ROM 6 ROM "O2'" "O2'" O 0 1 N N N -9.630 6.419 -7.878 1.431 -1.647 -3.915 "O2'" ROM 7 ROM "O3'" "O3'" O 0 1 N N N -7.502 7.343 -9.400 2.272 -3.110 -6.094 "O3'" ROM 8 ROM "N4'" "N4'" N 0 1 N N N -7.835 9.847 -10.942 3.235 -5.795 -5.742 "N4'" ROM 9 ROM C6D "C6'B" C 0 1 N N N -7.900 11.693 -8.621 0.624 -7.142 -4.773 C6D ROM 10 ROM O9 O9 O 0 1 N N N -9.202 8.199 -5.761 -0.974 -3.015 -3.290 O9 ROM 11 ROM C6B "C6'A" C 0 1 N N N -6.420 9.728 -8.345 0.337 -5.456 -6.572 C6B ROM 12 ROM C4D "C4'B" C 0 1 N N N -8.775 9.997 -12.047 3.083 -7.249 -5.778 C4D ROM 13 ROM C4B "C4'A" C 0 1 N N N -6.819 8.850 -11.271 4.594 -5.432 -5.347 C4B ROM 14 ROM "C'8" "C'8" C 0 1 Y N N -0.180 6.246 -8.791 -4.558 -0.123 3.826 "C'8" ROM 15 ROM "C'7" "C'7" C 0 1 Y N N 0.220 7.177 -9.740 -4.475 1.188 4.296 "C'7" ROM 16 ROM "C'6" "C'6" C 0 1 Y N N -0.701 7.681 -10.643 -3.287 1.907 4.160 "C'6" ROM 17 ROM "C'5" "C'5" C 0 1 Y N N -2.017 7.255 -10.600 -2.182 1.309 3.553 "C'5" ROM 18 ROM C15 "C'10" C 0 1 Y N N -2.417 6.321 -9.648 -2.266 0.002 3.085 C15 ROM 19 ROM "C'9" "C'9" C 0 1 Y N N -1.490 5.816 -8.747 -3.450 -0.695 3.228 "C'9" ROM 20 ROM "O'7" "O'7" O 0 1 N N N 1.547 7.580 -9.814 -5.555 1.768 4.888 "O'7" ROM 21 ROM C1A "C'12" C 0 1 N N N -1.878 4.799 -7.777 -3.590 -2.092 2.745 C1A ROM 22 ROM "O'4" "O'4" O 0 1 N N N -2.938 7.738 -11.519 -1.039 2.054 3.443 "O'4" ROM 23 ROM "C'3" "C'3" C 0 1 N N N -4.126 7.127 -11.645 0.069 1.475 2.841 "C'3" ROM 24 ROM "C'2" "C'2" C 0 1 N N N -4.550 6.164 -10.603 0.045 0.075 2.317 "C'2" ROM 25 ROM "N'1" "N'1" N 0 1 N N N -3.730 5.908 -9.601 -1.152 -0.585 2.478 "N'1" ROM 26 ROM C1B "C'11" C 0 1 N N N -4.910 7.386 -12.707 1.200 2.182 2.721 C1B ROM 27 ROM "O'2" "O'2" O 0 1 N N N -5.635 5.628 -10.678 1.023 -0.444 1.783 "O'2" ROM 28 ROM O13 O13 O 0 1 N N N -2.965 5.173 -7.145 -4.875 -2.346 2.376 O13 ROM 29 ROM C7X "C'7A" C 0 1 N N N 1.932 8.111 -8.569 -5.402 3.111 5.346 C7X ROM 30 ROM O11 "O'12" O 0 1 N N N -1.298 3.753 -7.563 -2.659 -2.881 2.698 O11 ROM 31 ROM C3 C3 C 0 1 Y N N -5.181 6.055 -5.831 -4.198 -2.993 -0.376 C3 ROM 32 ROM C2 C2 C 0 1 Y N N -6.364 6.473 -5.293 -3.532 -3.359 -1.530 C2 ROM 33 ROM C7 C7 C 0 1 Y N N -7.263 5.638 -4.785 -2.984 -4.644 -1.688 C7 ROM 34 ROM C6 C6 C 0 1 Y N N -7.045 4.286 -4.781 -2.991 -5.546 -0.638 C6 ROM 35 ROM C5 C5 C 0 1 Y N N -5.854 3.797 -5.317 -3.652 -5.186 0.538 C5 ROM 36 ROM C4 C4 C 0 1 Y N N -4.902 4.686 -5.846 -4.287 -3.930 0.668 C4 ROM 37 ROM C1 C1 C 0 1 N N N -6.815 7.812 -5.145 -3.311 -2.673 -2.778 C1 ROM 38 ROM C12 C12 C 0 1 N N N -6.135 8.835 -4.711 -3.979 -1.780 -3.513 C12 ROM 39 ROM C9 C9 C 0 1 N N R -8.264 7.830 -4.712 -2.302 -3.436 -3.604 C9 ROM 40 ROM C8 C8 C 0 1 N N R -8.501 6.376 -4.196 -2.520 -4.898 -3.130 C8 ROM 41 ROM C13 C13 C 0 1 N N R -3.591 4.169 -6.366 -5.136 -3.660 1.894 C13 ROM 42 ROM C10 C10 C 0 1 N N N -8.106 8.938 -3.719 -2.636 -2.936 -4.979 C10 ROM 43 ROM C11 C11 C 0 1 N N N -6.879 9.513 -3.825 -3.540 -1.942 -4.885 C11 ROM 44 ROM C14 C14 C 0 1 N N N -2.658 3.766 -5.222 -6.628 -3.805 1.569 C14 ROM 45 ROM O15 O15 O 0 1 N N N -3.403 3.607 -4.022 -6.905 -5.173 1.212 O15 ROM 46 ROM C16 C16 C 0 1 N N N -2.802 2.933 -3.058 -7.958 -5.392 0.372 C16 ROM 47 ROM C17 C17 C 0 1 N N N -3.763 2.167 -2.150 -8.069 -6.870 0.055 C17 ROM 48 ROM C18 C18 C 0 1 N N S -4.218 3.081 -1.003 -8.232 -7.123 -1.452 C18 ROM 49 ROM C20 C20 C 0 1 Y N N -6.648 3.450 -1.453 -5.840 -7.611 -2.191 C20 ROM 50 ROM C21 C21 C 0 1 Y N N -7.685 4.252 -1.862 -4.662 -7.234 -2.840 C21 ROM 51 ROM C22 C22 C 0 1 Y N N -7.494 5.555 -2.243 -4.603 -6.008 -3.499 C22 ROM 52 ROM C23 C23 C 0 1 Y N N -6.221 6.081 -2.206 -5.744 -5.216 -3.618 C23 ROM 53 ROM C24 C24 C 0 1 Y N N -5.154 5.285 -1.795 -6.921 -5.600 -2.976 C24 ROM 54 ROM C19 C19 C 0 1 Y N N -5.368 3.956 -1.417 -6.977 -6.788 -2.232 C19 ROM 55 ROM O25 O25 O 0 1 N N N -8.556 6.315 -2.738 -3.426 -5.570 -4.039 O25 ROM 56 ROM N18 N18 N 1 1 N N N -4.598 2.143 0.097 -8.671 -8.544 -1.633 N18 ROM 57 ROM O23 O23 O 0 1 N N N -6.002 7.393 -2.580 -5.735 -4.086 -4.380 O23 ROM 58 ROM CL21 CL21 CL 0 0 N N N -9.285 3.597 -1.898 -3.525 -8.498 -3.095 CL21 ROM 59 ROM O16 O16 O 0 1 N N N -1.601 2.903 -2.882 -8.722 -4.541 -0.062 O16 ROM 60 ROM "H1'" "H1'" H 0 1 N N N -7.659 8.024 -7.096 -0.331 -3.154 -5.207 "H1'" ROM 61 ROM "H2'" "H2'" H 0 1 N N N -10.446 8.280 -8.174 1.599 -3.360 -2.825 "H2'" ROM 62 ROM "H3'" "H3'" H 0 1 N N N -9.345 7.593 -10.260 3.431 -3.395 -4.453 "H3'" ROM 63 ROM "H4'" "H4'" H 0 1 N N N -9.536 9.969 -9.792 2.513 -5.559 -3.816 "H4'" ROM 64 ROM "H2'2" "2H2'" H 0 0 N N N -10.564 6.245 -7.741 1.564 -1.411 -4.847 "H2'2" ROM 65 ROM "H3'2" "2H3'" H 0 0 N N N -7.490 6.672 -10.085 1.608 -3.650 -6.550 "H3'2" ROM 66 ROM H6B1 1H6B H 0 0 N N N -7.336 11.958 -9.502 -0.325 -7.311 -4.257 H6B1 ROM 67 ROM H6B3 3H6B H 0 0 N N N -8.920 12.029 -8.731 0.635 -7.749 -5.683 H6B3 ROM 68 ROM H6B2 2H6B H 0 0 N N N -7.457 12.165 -7.755 1.435 -7.483 -4.123 H6B2 ROM 69 ROM H6A1 1H6A H 0 0 N N N -5.970 10.162 -7.463 1.198 -5.317 -7.232 H6A1 ROM 70 ROM H6A3 3H6A H 0 0 N N N -6.372 8.655 -8.277 -0.224 -6.330 -6.917 H6A3 ROM 71 ROM H6A2 2H6A H 0 0 N N N -5.884 10.060 -9.219 -0.309 -4.577 -6.658 H6A2 ROM 72 ROM H4B1 1H4B H 0 0 N N N -9.164 9.023 -12.305 2.112 -7.535 -5.364 H4B1 ROM 73 ROM H4B3 3H4B H 0 0 N N N -9.575 10.650 -11.732 3.871 -7.726 -5.189 H4B3 ROM 74 ROM H4B2 2H4B H 0 0 N N N -8.252 10.427 -12.889 3.147 -7.611 -6.807 H4B2 ROM 75 ROM H4A1 1H4A H 0 0 N N N -6.202 9.238 -12.068 4.923 -4.548 -5.899 H4A1 ROM 76 ROM H4A3 3H4A H 0 0 N N N -6.221 8.662 -10.395 5.282 -6.255 -5.558 H4A3 ROM 77 ROM H4A2 2H4A H 0 0 N N N -7.315 7.945 -11.587 4.630 -5.211 -4.276 H4A2 ROM 78 ROM "H'8" "H'8" H 0 1 N N N 0.531 5.859 -8.075 -5.489 -0.675 3.937 "H'8" ROM 79 ROM "H'6" "H'6" H 0 1 N N N -0.392 8.403 -11.382 -3.223 2.928 4.527 "H'6" ROM 80 ROM "H'1" "H'1" H 0 1 N N N -4.061 5.425 -8.822 -1.223 -1.540 2.140 "H'1" ROM 81 ROM H3A1 1H3A H 0 0 N N N -4.886 8.351 -13.180 1.258 3.201 3.088 H3A1 ROM 82 ROM H3A2 2H3A H 0 0 N N N -5.569 6.632 -13.093 2.077 1.749 2.253 H3A2 ROM 83 ROM H7A1 1H7A H 0 0 N N N 1.615 9.141 -8.509 -5.991 3.781 4.715 H7A1 ROM 84 ROM H7A3 3H7A H 0 0 N N N 1.468 7.545 -7.775 -4.347 3.391 5.308 H7A3 ROM 85 ROM H7A2 2H7A H 0 0 N N N 3.005 8.058 -8.469 -5.758 3.178 6.377 H7A2 ROM 86 ROM H3 H3 H 0 1 N N N -4.480 6.766 -6.242 -4.677 -2.021 -0.298 H3 ROM 87 ROM H6 H6 H 0 1 N N N -7.780 3.612 -4.369 -2.554 -6.534 -0.740 H6 ROM 88 ROM H5 H5 H 0 1 N N N -5.665 2.734 -5.334 -3.715 -5.913 1.344 H5 ROM 89 ROM H12 H12 H 0 1 N N N -5.141 9.093 -5.012 -4.853 -1.221 -3.219 H12 ROM 90 ROM H8 H8 H 0 1 N N N -9.403 5.986 -4.621 -1.573 -5.452 -3.120 H8 ROM 91 ROM H13 H13 H 0 1 N N N -3.771 3.312 -7.000 -4.861 -4.358 2.693 H13 ROM 92 ROM H10 H10 H 0 1 N N N -8.882 9.205 -3.032 -2.176 -3.275 -5.895 H10 ROM 93 ROM H11 H11 H 0 1 N N N -6.556 10.380 -3.293 -3.952 -1.387 -5.713 H11 ROM 94 ROM H142 2H14 H 0 0 N N N -2.174 2.829 -5.455 -7.226 -3.554 2.453 H142 ROM 95 ROM H141 1H14 H 0 0 N N N -1.915 4.534 -5.065 -6.919 -3.114 0.768 H141 ROM 96 ROM H172 2H17 H 0 0 N N N -4.624 1.849 -2.721 -7.187 -7.396 0.441 H172 ROM 97 ROM H171 1H17 H 0 0 N N N -3.261 1.302 -1.743 -8.936 -7.245 0.612 H171 ROM 98 ROM H18 H18 H 0 1 N N N -3.401 3.694 -0.685 -9.073 -6.538 -1.842 H18 ROM 99 ROM H20 H20 H 0 1 N N N -6.831 2.430 -1.162 -5.850 -8.541 -1.629 H20 ROM 100 ROM H24 H24 H 0 1 N N N -4.157 5.697 -1.764 -7.786 -4.944 -3.037 H24 ROM 101 ROM H183 3H18 H 0 0 N N N -4.273 1.181 -0.132 -9.310 -8.617 -2.426 H183 ROM 102 ROM H182 2H18 H 0 0 N N N -4.153 2.456 0.984 -9.150 -8.874 -0.795 H182 ROM 103 ROM H184 4H18 H 0 0 N N N -5.630 2.141 0.211 -7.864 -9.143 -1.807 H184 ROM 104 ROM H232 2H23 H 0 0 N N N -5.986 7.951 -1.799 -6.586 -3.626 -4.308 H232 ROM 105 # 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 ROM "C1'" "C2'" SING N N 1 ROM "C1'" "O5'" SING N N 2 ROM "C1'" O9 SING N N 3 ROM "C1'" "H1'" SING N N 4 ROM "C2'" "C3'" SING N N 5 ROM "C2'" "O2'" SING N N 6 ROM "C2'" "H2'" SING N N 7 ROM "C3'" "C4'" SING N N 8 ROM "C3'" "O3'" SING N N 9 ROM "C3'" "H3'" SING N N 10 ROM "C4'" "C5'" SING N N 11 ROM "C4'" "N4'" SING N N 12 ROM "C4'" "H4'" SING N N 13 ROM "C5'" "O5'" SING N N 14 ROM "C5'" C6D SING N N 15 ROM "C5'" C6B SING N N 16 ROM "O2'" "H2'2" SING N N 17 ROM "O3'" "H3'2" SING N N 18 ROM "N4'" C4D SING N N 19 ROM "N4'" C4B SING N N 20 ROM C6D H6B1 SING N N 21 ROM C6D H6B3 SING N N 22 ROM C6D H6B2 SING N N 23 ROM O9 C9 SING N N 24 ROM C6B H6A1 SING N N 25 ROM C6B H6A3 SING N N 26 ROM C6B H6A2 SING N N 27 ROM C4D H4B1 SING N N 28 ROM C4D H4B3 SING N N 29 ROM C4D H4B2 SING N N 30 ROM C4B H4A1 SING N N 31 ROM C4B H4A3 SING N N 32 ROM C4B H4A2 SING N N 33 ROM "C'8" "C'7" DOUB Y N 34 ROM "C'8" "C'9" SING Y N 35 ROM "C'8" "H'8" SING N N 36 ROM "C'7" "C'6" SING Y N 37 ROM "C'7" "O'7" SING N N 38 ROM "C'6" "C'5" DOUB Y N 39 ROM "C'6" "H'6" SING N N 40 ROM "C'5" C15 SING Y N 41 ROM "C'5" "O'4" SING N N 42 ROM C15 "C'9" DOUB Y N 43 ROM C15 "N'1" SING N N 44 ROM "C'9" C1A SING N N 45 ROM "O'7" C7X SING N N 46 ROM C1A O13 SING N N 47 ROM C1A O11 DOUB N N 48 ROM "O'4" "C'3" SING N N 49 ROM "C'3" "C'2" SING N N 50 ROM "C'3" C1B DOUB N N 51 ROM "C'2" "N'1" SING N N 52 ROM "C'2" "O'2" DOUB N N 53 ROM "N'1" "H'1" SING N N 54 ROM C1B H3A1 SING N N 55 ROM C1B H3A2 SING N N 56 ROM O13 C13 SING N N 57 ROM C7X H7A1 SING N N 58 ROM C7X H7A3 SING N N 59 ROM C7X H7A2 SING N N 60 ROM C3 C2 DOUB Y N 61 ROM C3 C4 SING Y N 62 ROM C3 H3 SING N N 63 ROM C2 C7 SING Y N 64 ROM C2 C1 SING N N 65 ROM C7 C6 DOUB Y N 66 ROM C7 C8 SING N N 67 ROM C6 C5 SING Y N 68 ROM C6 H6 SING N N 69 ROM C5 C4 DOUB Y N 70 ROM C5 H5 SING N N 71 ROM C4 C13 SING N N 72 ROM C1 C12 DOUB N N 73 ROM C1 C9 SING N N 74 ROM C12 C11 SING N N 75 ROM C12 H12 SING N N 76 ROM C9 C8 SING N N 77 ROM C9 C10 SING N N 78 ROM C8 O25 SING N N 79 ROM C8 H8 SING N N 80 ROM C13 C14 SING N N 81 ROM C13 H13 SING N N 82 ROM C10 C11 DOUB N N 83 ROM C10 H10 SING N N 84 ROM C11 H11 SING N N 85 ROM C14 O15 SING N N 86 ROM C14 H142 SING N N 87 ROM C14 H141 SING N N 88 ROM O15 C16 SING N N 89 ROM C16 C17 SING N N 90 ROM C16 O16 DOUB N N 91 ROM C17 C18 SING N N 92 ROM C17 H172 SING N N 93 ROM C17 H171 SING N N 94 ROM C18 C19 SING N N 95 ROM C18 N18 SING N N 96 ROM C18 H18 SING N N 97 ROM C20 C21 DOUB Y N 98 ROM C20 C19 SING Y N 99 ROM C20 H20 SING N N 100 ROM C21 C22 SING Y N 101 ROM C21 CL21 SING N N 102 ROM C22 C23 DOUB Y N 103 ROM C22 O25 SING N N 104 ROM C23 C24 SING Y N 105 ROM C23 O23 SING N N 106 ROM C24 C19 DOUB Y N 107 ROM C24 H24 SING N N 108 ROM N18 H183 SING N N 109 ROM N18 H182 SING N N 110 ROM N18 H184 SING N N 111 ROM O23 H232 SING N N 112 # 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 ROM SMILES ACDLabs 10.04 "O=C2C(\Oc1cc(OC)cc(c1N2)C(=O)OC6c8cc7C4=CC=CC4(OC3OC(C(N(C)C)C(O)C3O)(C)C)C(Oc5c(O)cc(cc5Cl)C([NH3+])CC(=O)OC6)c7cc8)=C" ROM SMILES_CANONICAL CACTVS 3.341 "COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[C@H]3COC(=O)C[C@H]([NH3+])c4cc(O)c(O[C@@H]5c6ccc3cc6C7=CC=C[C@]57O[C@@H]8OC(C)(C)[C@H]([C@@H](O)[C@H]8O)N(C)C)c(Cl)c4" ROM SMILES CACTVS 3.341 "COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[CH]3COC(=O)C[CH]([NH3+])c4cc(O)c(O[CH]5c6ccc3cc6C7=CC=C[C]57O[CH]8OC(C)(C)[CH]([CH](O)[CH]8O)N(C)C)c(Cl)c4" ROM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1([C@H]([C@H]([C@H]([C@@H](O1)O[C@]23C=CC=C2c4cc5ccc4[C@H]3Oc6c(cc(cc6Cl)[C@H](CC(=O)OC[C@@H]5OC(=O)c7cc(cc8c7NC(=O)C(=C)O8)OC)[NH3+])O)O)O)N(C)C)C" ROM SMILES "OpenEye OEToolkits" 1.5.0 "CC1(C(C(C(C(O1)OC23C=CC=C2c4cc5ccc4C3Oc6c(cc(cc6Cl)C(CC(=O)OCC5OC(=O)c7cc(cc8c7NC(=O)C(=C)O8)OC)[NH3+])O)O)O)N(C)C)C" ROM InChI InChI 1.03 ;InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/p+1/t28-,31-,34-,35+,37-,38+,41-,43+/m0/s1 ; ROM InChIKey InChI 1.03 SAWXMTQYIIZWNU-RGEBLUSTSA-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 ROM "SYSTEMATIC NAME" ACDLabs 10.04 ;(6S,11R,18aR,18bR)-21-chloro-18a-{[4,6-dideoxy-4-(dimethylamino)-5-methyl-beta-D-allopyranosyl]oxy}-3-hydroxy-11-{[(7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-yl)carbonyl]oxy}-8-oxo-7,8,10,11,18a,18b-hexahydro-6H-2,5-etheno-12,15-(metheno)pentaleno[1,2-b][1,9]dioxacyclohexadecin-6-aminium ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ROM "Create component" 2001-02-01 RCSB ROM "Modify descriptor" 2011-06-04 RCSB #