data_LUJ # _chem_comp.id LUJ _chem_comp.name ;(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxyc yclohexyl 2-amino-2,4-dideoxy-4-propyl-alpha-D-glucopyranoside ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H51 N5 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms propylamycin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-14 _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 641.709 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LUJ _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 6O97 _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 LUJ CBR C1 C 0 1 N N N 104.266 10.056 25.329 5.446 -5.646 1.834 CBR LUJ 1 LUJ CBQ C2 C 0 1 N N N 103.002 10.103 24.465 4.734 -4.866 0.727 CBQ LUJ 2 LUJ CBP C3 C 0 1 N N N 103.245 10.970 23.225 5.224 -3.417 0.729 CBP LUJ 3 LUJ CBG C4 C 0 1 N N S 102.045 10.871 22.284 4.621 -2.673 -0.464 CBG LUJ 4 LUJ CBI C5 C 0 1 N N S 102.493 10.440 20.906 5.235 -1.273 -0.558 CBI LUJ 5 LUJ OAF O1 O 0 1 N N N 101.342 10.319 20.046 4.629 -0.560 -1.638 OAF LUJ 6 LUJ CBN C6 C 0 1 N N N 103.208 9.096 21.001 6.740 -1.391 -0.805 CBN LUJ 7 LUJ OAM O2 O 0 1 N N N 104.599 9.283 20.734 7.324 -0.087 -0.820 OAM LUJ 8 LUJ CBE C7 C 0 1 N N S 101.400 12.224 22.151 3.106 -2.548 -0.278 CBE LUJ 9 LUJ OAI O3 O 0 1 N N N 100.980 12.677 23.443 2.517 -3.850 -0.264 OAI LUJ 10 LUJ CBD C8 C 0 1 N N R 100.201 12.094 21.234 2.525 -1.735 -1.439 CBD LUJ 11 LUJ NAP N1 N 0 1 N N N 99.515 13.385 21.087 1.083 -1.546 -1.233 NAP LUJ 12 LUJ CBC C9 C 0 1 N N R 100.651 11.568 19.878 3.220 -0.370 -1.494 CBC LUJ 13 LUJ OAB O4 O 0 1 N N N 101.502 12.545 19.255 2.957 0.348 -0.287 OAB LUJ 14 LUJ CAT C10 C 0 1 N N R 101.719 12.434 17.822 2.989 1.769 -0.438 CAT LUJ 15 LUJ CAU C11 C 0 1 N N S 102.977 13.231 17.519 4.208 2.332 0.295 CAU LUJ 16 LUJ NAN N2 N 0 1 N N N 104.119 12.669 18.252 5.432 1.752 -0.273 NAN LUJ 17 LUJ CAX C12 C 0 1 N N N 103.256 13.257 16.029 4.242 3.853 0.134 CAX LUJ 18 LUJ CAW C13 C 0 1 N N R 102.097 13.926 15.323 2.967 4.458 0.725 CAW LUJ 19 LUJ NAO N3 N 0 1 N N N 102.357 14.050 13.882 3.000 5.918 0.570 NAO LUJ 20 LUJ CAV C14 C 0 1 N N S 100.850 13.112 15.543 1.748 3.895 -0.008 CAV LUJ 21 LUJ OAE O5 O 0 1 N N N 99.771 13.755 14.839 0.557 4.459 0.544 OAE LUJ 22 LUJ CAS C15 C 0 1 N N R 100.525 12.997 17.036 1.714 2.374 0.153 CAS LUJ 23 LUJ "O1'" O6 O 0 1 N N N 99.430 12.092 17.169 0.575 1.847 -0.531 "O1'" LUJ 24 LUJ "C1'" C16 C 0 1 N N S 98.127 12.674 17.230 -0.601 1.765 0.275 "C1'" LUJ 25 LUJ "C2'" C17 C 0 1 N N R 97.133 11.557 17.111 -1.788 1.230 -0.557 "C2'" LUJ 26 LUJ "O2'" O7 O 0 1 N N N 97.042 11.125 15.740 -2.610 2.309 -1.006 "O2'" LUJ 27 LUJ "O4'" O8 O 0 1 N N N 97.834 13.248 18.521 -0.422 0.792 1.328 "O4'" LUJ 28 LUJ "C4'" C18 C 0 1 N N R 96.486 12.802 18.871 -1.757 0.430 1.744 "C4'" LUJ 29 LUJ "C5'" C19 C 0 1 N N N 96.614 11.642 19.860 -1.743 -0.920 2.463 "C5'" LUJ 30 LUJ "O5'" O9 O 0 1 N N N 97.012 12.146 21.140 -1.027 -0.797 3.693 "O5'" LUJ 31 LUJ "C3'" C20 C 0 1 N N S 95.909 12.290 17.562 -2.565 0.332 0.431 "C3'" LUJ 32 LUJ "O3'" O10 O 0 1 N N N 95.619 13.377 16.678 -3.892 0.829 0.622 "O3'" LUJ 33 LUJ CBF C21 C 0 1 N N R 94.199 13.537 16.741 -4.855 0.273 -0.275 CBF LUJ 34 LUJ OAG O11 O 0 1 N N N 93.864 14.235 17.950 -5.077 -1.099 0.055 OAG LUJ 35 LUJ CBM C22 C 0 1 N N S 92.433 14.339 18.107 -6.010 -1.762 -0.801 CBM LUJ 36 LUJ CBO C23 C 0 1 N N N 92.132 15.006 19.440 -6.146 -3.225 -0.373 CBO LUJ 37 LUJ NAR N4 N 0 1 N N N 92.458 14.105 20.555 -4.838 -3.886 -0.468 NAR LUJ 38 LUJ CBL C24 C 0 1 N N S 91.842 15.172 16.986 -7.373 -1.072 -0.700 CBL LUJ 39 LUJ OAL O12 O 0 1 N N N 92.376 16.510 17.030 -7.864 -1.178 0.638 OAL LUJ 40 LUJ CBJ C25 C 0 1 N N R 92.182 14.485 15.673 -7.217 0.406 -1.072 CBJ LUJ 41 LUJ OAJ O13 O 0 1 N N N 91.557 13.189 15.666 -6.790 0.514 -2.431 OAJ LUJ 42 LUJ CBH C26 C 0 1 N N R 93.699 14.319 15.543 -6.172 1.045 -0.153 CBH LUJ 43 LUJ NAQ N5 N 0 1 N N N 94.383 15.612 15.443 -6.644 0.994 1.238 NAQ LUJ 44 LUJ H1 H1 H 0 1 N N N 104.082 9.432 26.216 5.226 -5.190 2.799 H1 LUJ 45 LUJ H2 H2 H 0 1 N N N 105.094 9.627 24.745 5.097 -6.679 1.833 H2 LUJ 46 LUJ H3 H3 H 0 1 N N N 104.531 11.075 25.647 6.521 -5.626 1.660 H3 LUJ 47 LUJ H4 H4 H 0 1 N N N 102.176 10.530 25.052 4.954 -5.322 -0.238 H4 LUJ 48 LUJ H5 H5 H 0 1 N N N 102.738 9.083 24.150 3.658 -4.887 0.902 H5 LUJ 49 LUJ H6 H6 H 0 1 N N N 104.148 10.618 22.704 4.914 -2.930 1.654 H6 LUJ 50 LUJ H7 H7 H 0 1 N N N 103.383 12.017 23.532 6.311 -3.400 0.657 H7 LUJ 51 LUJ H8 H8 H 0 1 N N N 101.320 10.147 22.685 4.831 -3.225 -1.381 H8 LUJ 52 LUJ H9 H9 H 0 1 N N N 103.190 11.189 20.502 5.061 -0.737 0.375 H9 LUJ 53 LUJ H10 H10 H 0 1 N N N 102.782 8.400 20.263 7.194 -1.983 -0.010 H10 LUJ 54 LUJ H11 H11 H 0 1 N N N 103.080 8.682 22.012 6.914 -1.879 -1.764 H11 LUJ 55 LUJ H12 H12 H 0 1 N N N 105.048 8.448 20.792 8.279 -0.086 -0.972 H12 LUJ 56 LUJ H13 H13 H 0 1 N N N 102.119 12.931 21.711 2.895 -2.042 0.664 H13 LUJ 57 LUJ H14 H14 H 0 1 N N N 101.736 12.756 24.013 1.557 -3.846 -0.149 H14 LUJ 58 LUJ H15 H15 H 0 1 N N N 99.504 11.366 21.674 2.693 -2.267 -2.376 H15 LUJ 59 LUJ H16 H16 H 0 1 N N N 99.227 13.714 21.986 0.677 -1.012 -1.987 H16 LUJ 60 LUJ H17 H17 H 0 1 N N N 100.138 14.048 20.673 0.614 -2.433 -1.125 H17 LUJ 61 LUJ H19 H19 H 0 1 N N N 99.758 11.411 19.255 2.841 0.196 -2.345 H19 LUJ 62 LUJ H20 H20 H 0 1 N N N 101.875 11.383 17.539 3.053 2.021 -1.497 H20 LUJ 63 LUJ H21 H21 H 0 1 N N N 102.815 14.266 17.855 4.144 2.080 1.354 H21 LUJ 64 LUJ H22 H22 H 0 1 N N N 103.916 12.660 19.231 6.254 2.156 0.150 H22 LUJ 65 LUJ H23 H23 H 0 1 N N N 104.289 11.735 17.939 5.434 0.747 -0.178 H23 LUJ 66 LUJ H25 H25 H 0 1 N N N 103.370 12.228 15.657 5.111 4.254 0.656 H25 LUJ 67 LUJ H26 H26 H 0 1 N N N 104.180 13.821 15.837 4.307 4.105 -0.925 H26 LUJ 68 LUJ H27 H27 H 0 1 N N N 101.950 14.927 15.754 2.903 4.206 1.784 H27 LUJ 69 LUJ H28 H28 H 0 1 N N N 103.186 14.591 13.738 3.797 6.314 1.046 H28 LUJ 70 LUJ H29 H29 H 0 1 N N N 102.480 13.140 13.486 2.995 6.179 -0.405 H29 LUJ 71 LUJ H31 H31 H 0 1 N N N 101.008 12.101 15.140 1.812 4.146 -1.067 H31 LUJ 72 LUJ H32 H32 H 0 1 N N N 98.971 13.258 14.963 0.511 5.423 0.477 H32 LUJ 73 LUJ H33 H33 H 0 1 N N N 100.264 13.990 17.431 1.650 2.122 1.212 H33 LUJ 74 LUJ H34 H34 H 0 1 N N N 97.976 13.408 16.425 -0.841 2.741 0.697 H34 LUJ 75 LUJ H35 H35 H 0 1 N N N 97.378 10.729 17.793 -1.428 0.645 -1.403 H35 LUJ 76 LUJ H36 H36 H 0 1 N N N 96.411 10.418 15.672 -2.154 2.938 -1.582 H36 LUJ 77 LUJ H37 H37 H 0 1 N N N 95.874 13.615 19.288 -2.174 1.200 2.392 H37 LUJ 78 LUJ H38 H38 H 0 1 N N N 95.644 11.131 19.953 -2.766 -1.233 2.668 H38 LUJ 79 LUJ H39 H39 H 0 1 N N N 97.370 10.931 19.495 -1.255 -1.663 1.831 H39 LUJ 80 LUJ H40 H40 H 0 1 N N N 97.091 11.425 21.754 -0.978 -1.617 4.203 H40 LUJ 81 LUJ H41 H41 H 0 1 N N N 95.054 11.617 17.724 -2.590 -0.697 0.073 H41 LUJ 82 LUJ H42 H42 H 0 1 N N N 93.715 12.549 16.740 -4.485 0.346 -1.297 H42 LUJ 83 LUJ H43 H43 H 0 1 N N N 91.976 13.339 18.093 -5.655 -1.716 -1.830 H43 LUJ 84 LUJ H44 H44 H 0 1 N N N 92.733 15.923 19.529 -6.502 -3.270 0.657 H44 LUJ 85 LUJ H45 H45 H 0 1 N N N 91.063 15.262 19.483 -6.857 -3.730 -1.026 H45 LUJ 86 LUJ H46 H46 H 0 1 N N N 92.254 14.560 21.422 -4.901 -4.854 -0.191 H46 LUJ 87 LUJ H47 H47 H 0 1 N N N 91.912 13.271 20.480 -4.457 -3.801 -1.399 H47 LUJ 88 LUJ H49 H49 H 0 1 N N N 90.748 15.200 17.100 -8.074 -1.549 -1.384 H49 LUJ 89 LUJ H50 H50 H 0 1 N N N 92.149 16.915 17.859 -8.726 -0.761 0.775 H50 LUJ 90 LUJ H51 H51 H 0 1 N N N 91.812 15.095 14.836 -8.172 0.916 -0.948 H51 LUJ 91 LUJ H52 H52 H 0 1 N N N 90.616 13.290 15.747 -7.403 0.123 -3.069 H52 LUJ 92 LUJ H53 H53 H 0 1 N N N 93.904 13.733 14.635 -6.014 2.083 -0.446 H53 LUJ 93 LUJ H54 H54 H 0 1 N N N 95.368 15.463 15.360 -5.971 1.410 1.864 H54 LUJ 94 LUJ H55 H55 H 0 1 N N N 94.051 16.103 14.638 -7.545 1.437 1.330 H55 LUJ 95 # # 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 LUJ NAO CAW SING N N 1 LUJ OAE CAV SING N N 2 LUJ CAW CAV SING N N 3 LUJ CAW CAX SING N N 4 LUJ NAQ CBH SING N N 5 LUJ CBH CBJ SING N N 6 LUJ CBH CBF SING N N 7 LUJ CAV CAS SING N N 8 LUJ OAJ CBJ SING N N 9 LUJ CBJ CBL SING N N 10 LUJ "O2'" "C2'" SING N N 11 LUJ CAX CAU SING N N 12 LUJ "O3'" CBF SING N N 13 LUJ "O3'" "C3'" SING N N 14 LUJ CBF OAG SING N N 15 LUJ CBL OAL SING N N 16 LUJ CBL CBM SING N N 17 LUJ CAS "O1'" SING N N 18 LUJ CAS CAT SING N N 19 LUJ "C2'" "C1'" SING N N 20 LUJ "C2'" "C3'" SING N N 21 LUJ "O1'" "C1'" SING N N 22 LUJ "C1'" "O4'" SING N N 23 LUJ CAU CAT SING N N 24 LUJ CAU NAN SING N N 25 LUJ "C3'" "C4'" SING N N 26 LUJ CAT OAB SING N N 27 LUJ OAG CBM SING N N 28 LUJ CBM CBO SING N N 29 LUJ "O4'" "C4'" SING N N 30 LUJ "C4'" "C5'" SING N N 31 LUJ OAB CBC SING N N 32 LUJ CBO NAR SING N N 33 LUJ "C5'" "O5'" SING N N 34 LUJ CBC OAF SING N N 35 LUJ CBC CBD SING N N 36 LUJ OAF CBI SING N N 37 LUJ OAM CBN SING N N 38 LUJ CBI CBN SING N N 39 LUJ CBI CBG SING N N 40 LUJ NAP CBD SING N N 41 LUJ CBD CBE SING N N 42 LUJ CBE CBG SING N N 43 LUJ CBE OAI SING N N 44 LUJ CBG CBP SING N N 45 LUJ CBP CBQ SING N N 46 LUJ CBQ CBR SING N N 47 LUJ CBR H1 SING N N 48 LUJ CBR H2 SING N N 49 LUJ CBR H3 SING N N 50 LUJ CBQ H4 SING N N 51 LUJ CBQ H5 SING N N 52 LUJ CBP H6 SING N N 53 LUJ CBP H7 SING N N 54 LUJ CBG H8 SING N N 55 LUJ CBI H9 SING N N 56 LUJ CBN H10 SING N N 57 LUJ CBN H11 SING N N 58 LUJ OAM H12 SING N N 59 LUJ CBE H13 SING N N 60 LUJ OAI H14 SING N N 61 LUJ CBD H15 SING N N 62 LUJ NAP H16 SING N N 63 LUJ NAP H17 SING N N 64 LUJ CBC H19 SING N N 65 LUJ CAT H20 SING N N 66 LUJ CAU H21 SING N N 67 LUJ NAN H22 SING N N 68 LUJ NAN H23 SING N N 69 LUJ CAX H25 SING N N 70 LUJ CAX H26 SING N N 71 LUJ CAW H27 SING N N 72 LUJ NAO H28 SING N N 73 LUJ NAO H29 SING N N 74 LUJ CAV H31 SING N N 75 LUJ OAE H32 SING N N 76 LUJ CAS H33 SING N N 77 LUJ "C1'" H34 SING N N 78 LUJ "C2'" H35 SING N N 79 LUJ "O2'" H36 SING N N 80 LUJ "C4'" H37 SING N N 81 LUJ "C5'" H38 SING N N 82 LUJ "C5'" H39 SING N N 83 LUJ "O5'" H40 SING N N 84 LUJ "C3'" H41 SING N N 85 LUJ CBF H42 SING N N 86 LUJ CBM H43 SING N N 87 LUJ CBO H44 SING N N 88 LUJ CBO H45 SING N N 89 LUJ NAR H46 SING N N 90 LUJ NAR H47 SING N N 91 LUJ CBL H49 SING N N 92 LUJ OAL H50 SING N N 93 LUJ CBJ H51 SING N N 94 LUJ OAJ H52 SING N N 95 LUJ CBH H53 SING N N 96 LUJ NAQ H54 SING N N 97 LUJ NAQ H55 SING N N 98 # # 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 LUJ SMILES ACDLabs 12.01 "CCCC1C(CO)OC(C(C1O)N)OC2C(N)CC(C(C2OC3OC(CO)C(C3O)OC4OC(CN)C(O)C(O)C4N)O)N" LUJ InChI InChI 1.03 "InChI=1S/C26H51N5O13/c1-2-3-8-12(6-32)40-24(14(30)16(8)34)42-21-10(29)4-9(28)17(35)23(21)44-26-20(38)22(13(7-33)41-26)43-25-15(31)19(37)18(36)11(5-27)39-25/h8-26,32-38H,2-7,27-31H2,1H3/t8-,9-,10+,11+,12-,13-,14-,15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26+/m1/s1" LUJ InChIKey InChI 1.03 GSHRTHLCTXGYPA-RNNXBIGMSA-N LUJ SMILES_CANONICAL CACTVS 3.385 "CCC[C@H]1[C@H](O)[C@@H](N)[C@H](O[C@@H]1CO)O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O" LUJ SMILES CACTVS 3.385 "CCC[CH]1[CH](O)[CH](N)[CH](O[CH]1CO)O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CN)[CH](O)[CH](O)[CH]4N)[CH]3O" LUJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)N)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N)N)CO" LUJ SMILES "OpenEye OEToolkits" 2.0.7 "CCCC1C(OC(C(C1O)N)OC2C(CC(C(C2OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N)N)CO" # # 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 LUJ "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2,4-dideoxy-4-propyl-alpha-D-glucopyranoside" LUJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},3~{S},4~{R},5~{R},6~{R})-2-(aminomethyl)-5-azanyl-6-[(2~{R},3~{S},4~{R},5~{S})-5-[(1~{R},2~{R},3~{S},5~{R},6~{S})-3,5-bis(azanyl)-2-[(2~{R},3~{R},4~{S},5~{S},6~{S})-3-azanyl-6-(hydroxymethyl)-4-oxidanyl-5-propyl-oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxane-3,4-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LUJ "Create component" 2019-03-14 RCSB LUJ "Initial release" 2019-04-17 RCSB LUJ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LUJ _pdbx_chem_comp_synonyms.name propylamycin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##