data_G0B # _chem_comp.id G0B _chem_comp.name "(1S,2R,3S,4R,6S)-4,6-bis{[amino(iminio)methyl]amino}-2-{[3-O-(2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranosyl)-beta-D-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H64 N18 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 6 _chem_comp.pdbx_initial_date 2007-11-13 _chem_comp.pdbx_modified_date 2011-06-07 _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 872.931 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G0B _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 2JUK _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 G0B C1 C1 C 0 1 N N R 2.311 3.476 2.322 -3.407 -1.913 0.634 C1 G0B 1 G0B O18 O18 O 0 1 N N N 1.139 3.638 1.543 -3.546 -0.499 0.482 O18 G0B 2 G0B C2 C2 C 0 1 N N S 3.200 4.702 2.111 -3.948 -2.336 2.002 C2 G0B 3 G0B N8 N8 N 0 1 N N N 2.487 5.934 2.526 -5.378 -2.027 2.080 N8 G0B 4 G0B C3 C3 C 0 1 N N S 4.489 4.522 2.905 -3.739 -3.843 2.181 C3 G0B 5 G0B O16 O16 O 0 1 N N N 5.412 5.544 2.503 -4.177 -4.235 3.484 O16 G0B 6 G0B C4 C4 C 0 1 N N R 5.136 3.178 2.607 -2.250 -4.164 2.020 C4 G0B 7 G0B O17 O17 O 0 1 N N N 6.183 2.984 3.569 -2.054 -5.577 2.113 O17 G0B 8 G0B C5 C5 C 0 1 N N S 4.131 2.041 2.766 -1.775 -3.671 0.651 C5 G0B 9 G0B O7 O7 O 0 1 N N N 3.023 2.319 1.924 -2.026 -2.268 0.538 O7 G0B 10 G0B C6 C6 C 0 1 N N N 4.661 0.680 2.336 -0.275 -3.934 0.507 C6 G0B 11 G0B C19 C19 C 0 1 N N R -1.872 2.110 0.560 -4.165 2.745 -0.603 C19 G0B 12 G0B N25 N25 N 0 1 N N N -2.182 1.440 -0.712 -4.787 3.822 0.172 N25 G0B 13 G0B C24 C24 C 0 1 N N S -0.760 1.404 1.336 -2.891 2.278 0.105 C24 G0B 14 G0B C23 C23 C 0 1 N N R -0.473 2.170 2.622 -2.242 1.153 -0.704 C23 G0B 15 G0B O34 O34 O 0 1 N N N 0.537 1.496 3.346 -1.052 0.717 -0.044 O34 G0B 16 G0B C22 C22 C 0 1 N N S -0.040 3.606 2.335 -3.218 -0.019 -0.823 C22 G0B 17 G0B C21 C21 C 0 1 N N S -1.142 4.294 1.544 -4.492 0.448 -1.530 C21 G0B 18 G0B N29 N29 N 0 1 N N N -0.746 5.668 1.218 -5.427 -0.674 -1.644 N29 G0B 19 G0B C20 C20 C 0 1 N N N -1.469 3.544 0.262 -5.141 1.573 -0.721 C20 G0B 20 G0B C35 C35 C 0 1 N N S 0.219 1.405 4.724 0.126 1.421 -0.443 C35 G0B 21 G0B C36 C36 C 0 1 N N S 1.326 0.629 5.423 1.342 0.945 0.381 C36 G0B 22 G0B C37 C37 C 0 1 N N S 2.100 1.698 6.148 2.509 0.955 -0.632 C37 G0B 23 G0B C38 C38 C 0 1 N N R 0.989 2.659 6.510 1.860 1.436 -1.948 C38 G0B 24 G0B O40 O40 O 0 1 N N N 0.163 2.686 5.350 0.459 1.107 -1.813 O40 G0B 25 G0B C39 C39 C 0 1 N N N 1.453 4.069 6.853 2.468 0.700 -3.143 C39 G0B 26 G0B C47 C47 C 0 1 N N R 6.487 2.439 8.490 7.339 0.760 1.099 C47 G0B 27 G0B C46 C46 C 0 1 N N S 6.288 0.943 8.312 6.557 1.718 2.002 C46 G0B 28 G0B C45 C45 C 0 1 N N S 4.804 0.612 8.306 5.434 2.367 1.187 C45 G0B 29 G0B C44 C44 C 0 1 N N R 4.095 1.473 7.268 4.544 1.270 0.595 C44 G0B 30 G0B O43 O43 O 0 1 N N N 2.719 1.159 7.299 3.527 1.866 -0.213 O43 G0B 31 G0B C48 C48 C 0 1 N N S 5.670 3.211 7.455 6.377 -0.275 0.510 C48 G0B 32 G0B O50 O50 O 0 1 N N N 4.309 2.835 7.594 5.340 0.396 -0.209 O50 G0B 33 G0B C49 C49 C 0 1 N N N 5.754 4.725 7.603 7.140 -1.199 -0.440 C49 G0B 34 G0B N12 N12 N 0 1 N N N 5.794 0.224 3.161 0.180 -3.461 -0.803 N12 G0B 35 G0B O41 O41 O 0 1 N N N 2.169 -0.015 4.456 1.122 -0.376 0.882 O41 G0B 36 G0B O59 O59 O 0 1 N N N 6.887 0.272 9.431 7.434 2.731 2.498 O59 G0B 37 G0B O60 O60 O 0 1 N N N 7.871 2.738 8.257 8.345 0.095 1.867 O60 G0B 38 G0B O42 O42 O 0 1 N N N 2.077 4.628 5.693 1.939 1.240 -4.355 O42 G0B 39 G0B O33 O33 O 0 1 N N N -1.218 0.100 1.721 -1.979 3.373 0.215 O33 G0B 40 G0B N55 N55 N 0 1 N N N 4.770 5.386 6.729 6.219 -2.189 -1.004 N55 G0B 41 G0B N51 N51 N 0 1 N N N 4.603 -0.825 8.028 4.633 3.231 2.058 N51 G0B 42 G0B C9 C9 C 0 1 N N N 2.778 7.175 2.128 -5.787 -0.776 2.451 C9 G0B 43 G0B N10 N10 N 0 1 N N N 2.049 8.193 2.563 -4.886 0.161 2.742 N10 G0B 44 G0B N11 N11 N 1 1 N N N 3.784 7.425 1.305 -7.087 -0.495 2.522 N11 G0B 45 G0B C13 C13 C 0 1 N N N 5.727 -0.701 4.117 1.495 -3.592 -1.159 C13 G0B 46 G0B N14 N14 N 1 1 N N N 4.581 -1.267 4.462 2.361 -4.149 -0.315 N14 G0B 47 G0B N15 N15 N 0 1 N N N 6.830 -1.072 4.747 1.908 -3.163 -2.350 N15 G0B 48 G0B C26 C26 C 0 1 N N N -2.992 0.393 -0.853 -5.598 4.731 -0.450 C26 G0B 49 G0B N27 N27 N 1 1 N N N -3.270 -0.059 -2.069 -6.163 5.710 0.254 N27 G0B 50 G0B N28 N28 N 0 1 N N N -3.532 -0.213 0.198 -5.823 4.637 -1.760 N28 G0B 51 G0B C30 C30 C 0 1 N N N -1.603 6.669 1.024 -6.368 -0.683 -2.636 C30 G0B 52 G0B N31 N31 N 1 1 N N N -1.140 7.875 0.737 -7.217 -1.703 -2.740 N31 G0B 53 G0B N32 N32 N 0 1 N N N -2.915 6.489 1.110 -6.434 0.329 -3.500 N32 G0B 54 G0B C52 C52 C 0 1 N N N 3.691 -1.600 8.612 3.932 4.278 1.526 C52 G0B 55 G0B N53 N53 N 0 1 N N N 2.840 -1.124 9.511 3.978 4.513 0.215 N53 G0B 56 G0B N54 N54 N 1 1 N N N 3.631 -2.880 8.290 3.204 5.063 2.318 N54 G0B 57 G0B C56 C56 C 0 1 N N N 4.874 6.630 6.275 6.679 -3.128 -1.886 C56 G0B 58 G0B N57 N57 N 1 1 N N N 3.909 7.129 5.517 5.842 -4.027 -2.399 N57 G0B 59 G0B N58 N58 N 0 1 N N N 5.930 7.382 6.568 7.965 -3.141 -2.233 N58 G0B 60 G0B HN58 HN58 H 0 0 N N N 6.063 8.323 6.256 8.575 -2.486 -1.860 HN58 G0B 61 G0B HN5A HN5A H 0 0 N N N 6.573 6.877 7.144 8.292 -3.807 -2.859 HN5A G0B 62 G0B HN55 HN55 H 0 0 N N N 3.964 4.860 6.457 5.282 -2.179 -0.751 HN55 G0B 63 G0B H49 H49 H 0 1 N N N 5.547 4.997 8.649 7.578 -0.611 -1.246 H49 G0B 64 G0B H49A H49A H 0 0 N N N 6.763 5.055 7.315 7.932 -1.711 0.108 H49A G0B 65 G0B H48 H48 H 0 1 N N N 6.087 2.958 6.469 5.938 -0.863 1.316 H48 G0B 66 G0B H44 H44 H 0 1 N N N 4.483 1.285 6.256 4.082 0.702 1.401 H44 G0B 67 G0B H37 H37 H 0 1 N N N 2.917 2.157 5.572 2.919 -0.048 -0.753 H37 G0B 68 G0B H36 H36 H 0 1 N N N 0.944 -0.159 6.089 1.542 1.635 1.201 H36 G0B 69 G0B HO41 HO41 H 0 0 N N N 1.680 -0.157 3.654 0.363 -0.449 1.477 HO41 G0B 70 G0B H35 H35 H 0 1 N N N -0.764 0.918 4.804 -0.016 2.495 -0.324 H35 G0B 71 G0B H38 H38 H 0 1 N N N 0.482 2.318 7.425 1.987 2.513 -2.062 H38 G0B 72 G0B H39 H39 H 0 1 N N N 2.165 4.041 7.691 3.551 0.823 -3.132 H39 G0B 73 G0B H39A H39A H 0 0 N N N 0.591 4.685 7.148 2.222 -0.360 -3.080 H39A G0B 74 G0B HO42 HO42 H 0 0 N N N 1.427 4.752 5.012 2.282 0.820 -5.156 HO42 G0B 75 G0B H23 H23 H 0 1 N N N -1.398 2.215 3.216 -1.991 1.520 -1.700 H23 G0B 76 G0B H24 H24 H 0 1 N N N 0.138 1.346 0.703 -3.142 1.912 1.100 H24 G0B 77 G0B HO33 HO33 H 0 0 N N N -1.319 -0.442 0.947 -2.325 4.124 0.717 HO33 G0B 78 G0B HN25 HN25 H 0 0 N N N -1.749 1.800 -1.538 -4.623 3.890 1.125 HN25 G0B 79 G0B HN28 HN28 H 0 0 N N N -3.240 0.228 1.047 -6.398 5.282 -2.200 HN28 G0B 80 G0B HN2A HN2A H 0 0 N N N -4.146 -1.001 0.148 -5.411 3.924 -2.272 HN2A G0B 81 G0B H20 H20 H 0 1 N N N -2.309 4.049 -0.237 -5.392 1.207 0.274 H20 G0B 82 G0B H20A H20A H 0 0 N N N -0.580 3.539 -0.386 -6.049 1.906 -1.225 H20A G0B 83 G0B H21 H21 H 0 1 N N N -2.043 4.304 2.174 -4.241 0.814 -2.526 H21 G0B 84 G0B HN29 HN29 H 0 0 N N N 0.231 5.866 1.136 -5.378 -1.411 -1.015 HN29 G0B 85 G0B HN32 HN32 H 0 0 N N N -3.126 5.537 1.331 -7.101 0.323 -4.204 HN32 G0B 86 G0B HN3A HN3A H 0 0 N N N -3.598 7.206 0.973 -5.815 1.072 -3.425 HN3A G0B 87 G0B H1 H1 H 0 1 N N N 2.030 3.368 3.380 -3.967 -2.420 -0.152 H1 G0B 88 G0B H5 H5 H 0 1 N N N 3.884 1.989 3.837 -2.314 -4.201 -0.134 H5 G0B 89 G0B H6 H6 H 0 1 N N N 3.847 -0.054 2.427 0.265 -3.404 1.291 H6 G0B 90 G0B H6A H6A H 0 1 N N N 5.019 0.773 1.300 -0.083 -5.004 0.593 H6A G0B 91 G0B HN12 HN12 H 0 0 N N N 6.685 0.643 2.989 -0.451 -3.056 -1.419 HN12 G0B 92 G0B HN15 HN15 H 0 0 N N N 7.626 -0.576 4.400 2.840 -3.255 -2.602 HN15 G0B 93 G0B HN1A HN1A H 0 0 N N N 6.863 -1.758 5.474 1.278 -2.757 -2.965 HN1A G0B 94 G0B H4 H4 H 0 1 N N N 5.513 3.175 1.574 -1.683 -3.664 2.805 H4 G0B 95 G0B HO17 HO17 H 0 0 N N N 7.020 2.941 3.122 -2.338 -5.959 2.954 HO17 G0B 96 G0B H3 H3 H 0 1 N N N 4.249 4.579 3.977 -4.312 -4.383 1.426 H3 G0B 97 G0B HO16 HO16 H 0 0 N N N 5.616 6.098 3.247 -4.074 -5.179 3.666 HO16 G0B 98 G0B H2 H2 H 0 1 N N N 3.447 4.803 1.044 -3.415 -1.798 2.786 H2 G0B 99 G0B HN8 HN8 H 0 1 N N N 1.721 5.826 3.160 -6.034 -2.709 1.868 HN8 G0B 100 G0B HN11 HN11 H 0 0 N N N 3.857 8.404 1.114 -7.378 0.392 2.786 HN11 G0B 101 G0B HN1B HN1B H 0 0 N N N 4.391 6.727 0.924 -7.743 -1.177 2.310 HN1B G0B 102 G0B H45 H45 H 0 1 N N N 4.376 0.829 9.296 5.865 2.961 0.382 H45 G0B 103 G0B HN51 HN51 H 0 0 N N N 5.199 -1.250 7.347 4.599 3.060 3.012 HN51 G0B 104 G0B HN54 HN54 H 0 0 N N N 4.229 -3.329 7.626 3.171 4.893 3.272 HN54 G0B 105 G0B HN5B HN5B H 0 0 N N N 2.904 -3.338 8.802 2.708 5.806 1.940 HN5B G0B 106 G0B H46 H46 H 0 1 N N N 6.743 0.625 7.363 6.129 1.164 2.838 H46 G0B 107 G0B HO59 HO59 H 0 0 N N N 7.019 -0.644 9.218 8.174 2.390 3.019 HO59 G0B 108 G0B H47 H47 H 0 1 N N N 6.170 2.726 9.504 7.809 1.321 0.292 H47 G0B 109 G0B HO60 HO60 H 0 0 N N N 8.028 2.804 7.322 8.989 0.692 2.272 HO60 G0B 110 G0B H22 H22 H 0 1 N N N 0.152 4.108 3.295 -2.755 -0.820 -1.399 H22 G0B 111 G0B H19 H19 H 0 1 N N N -2.769 2.079 1.195 -3.914 3.111 -1.598 H19 G0B 112 G0B HN10 HN10 H 0 0 N N N 2.204 9.149 2.312 -3.940 -0.044 2.691 HN10 G0B 113 G0B HN14 HN14 H 0 0 N N N 4.716 -1.936 5.193 3.293 -4.242 -0.567 HN14 G0B 114 G0B HN27 HN27 H 0 0 N N N -3.887 -0.844 -2.020 -6.000 5.779 1.208 HN27 G0B 115 G0B HN31 HN31 H 0 0 N N N -0.171 8.107 0.650 -7.169 -2.440 -2.111 HN31 G0B 116 G0B HN53 HN53 H 0 0 N N N 2.140 -1.667 9.976 3.482 5.255 -0.162 HN53 G0B 117 G0B HN57 HN57 H 0 0 N N N 4.121 8.069 5.250 4.905 -4.017 -2.146 HN57 G0B 118 G0B HN3B HN3B H 0 0 N N N -1.893 8.522 0.619 -7.885 -1.709 -3.444 HN3B G0B 119 G0B HN2B HN2B H 0 0 N N N -2.912 0.331 -2.917 -6.739 6.355 -0.187 HN2B G0B 120 G0B HN5C HN5C H 0 0 N N N 3.083 6.634 5.249 6.168 -4.693 -3.024 HN5C G0B 121 G0B HN1C HN1C H 0 0 N N N 1.324 7.879 3.175 -5.177 1.048 3.006 HN1C G0B 122 G0B HN5D HN5D H 0 0 N N N 2.995 -0.147 9.660 4.509 3.941 -0.361 HN5D G0B 123 G0B HN1D HN1D H 0 0 N N N 3.697 -1.054 4.046 2.060 -4.462 0.553 HN1D G0B 124 # 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 G0B O18 C1 SING N N 1 G0B O7 C1 SING N N 2 G0B C2 C1 SING N N 3 G0B C1 H1 SING N N 4 G0B O18 C22 SING N N 5 G0B H2 C2 SING N N 6 G0B C2 N8 SING N N 7 G0B C2 C3 SING N N 8 G0B C9 N8 SING N N 9 G0B N8 HN8 SING N N 10 G0B O16 C3 SING N N 11 G0B C4 C3 SING N N 12 G0B C3 H3 SING N N 13 G0B O16 HO16 SING N N 14 G0B H4 C4 SING N N 15 G0B C4 C5 SING N N 16 G0B C4 O17 SING N N 17 G0B HO17 O17 SING N N 18 G0B O7 C5 SING N N 19 G0B C6 C5 SING N N 20 G0B C5 H5 SING N N 21 G0B H6 C6 SING N N 22 G0B C6 H6A SING N N 23 G0B C6 N12 SING N N 24 G0B N25 C19 SING N N 25 G0B C20 C19 SING N N 26 G0B C19 H19 SING N N 27 G0B C19 C24 SING N N 28 G0B HN25 N25 SING N N 29 G0B C26 N25 SING N N 30 G0B H24 C24 SING N N 31 G0B C24 O33 SING N N 32 G0B C24 C23 SING N N 33 G0B C22 C23 SING N N 34 G0B C23 H23 SING N N 35 G0B C23 O34 SING N N 36 G0B O34 C35 SING N N 37 G0B C21 C22 SING N N 38 G0B C22 H22 SING N N 39 G0B C20 C21 SING N N 40 G0B N29 C21 SING N N 41 G0B C21 H21 SING N N 42 G0B C30 N29 SING N N 43 G0B HN29 N29 SING N N 44 G0B H20A C20 SING N N 45 G0B H20 C20 SING N N 46 G0B C35 H35 SING N N 47 G0B C35 O40 SING N N 48 G0B C35 C36 SING N N 49 G0B O41 C36 SING N N 50 G0B C36 H36 SING N N 51 G0B C36 C37 SING N N 52 G0B H37 C37 SING N N 53 G0B C37 C38 SING N N 54 G0B C37 O43 SING N N 55 G0B O40 C38 SING N N 56 G0B C38 C39 SING N N 57 G0B C38 H38 SING N N 58 G0B O42 C39 SING N N 59 G0B C39 H39A SING N N 60 G0B C39 H39 SING N N 61 G0B C48 C47 SING N N 62 G0B O60 C47 SING N N 63 G0B C46 C47 SING N N 64 G0B C47 H47 SING N N 65 G0B H46 C46 SING N N 66 G0B C45 C46 SING N N 67 G0B C46 O59 SING N N 68 G0B C44 C45 SING N N 69 G0B N51 C45 SING N N 70 G0B C45 H45 SING N N 71 G0B H44 C44 SING N N 72 G0B C44 O43 SING N N 73 G0B C44 O50 SING N N 74 G0B H48 C48 SING N N 75 G0B C48 O50 SING N N 76 G0B C48 C49 SING N N 77 G0B N55 C49 SING N N 78 G0B H49 C49 SING N N 79 G0B C49 H49A SING N N 80 G0B HN12 N12 SING N N 81 G0B N12 C13 SING N N 82 G0B HO41 O41 SING N N 83 G0B O59 HO59 SING N N 84 G0B O60 HO60 SING N N 85 G0B HO42 O42 SING N N 86 G0B O33 HO33 SING N N 87 G0B C56 N55 SING N N 88 G0B HN55 N55 SING N N 89 G0B HN51 N51 SING N N 90 G0B N51 C52 SING N N 91 G0B N11 C9 DOUB N N 92 G0B C9 N10 SING N N 93 G0B HN1C N10 SING N N 94 G0B N10 HN10 SING N N 95 G0B HN11 N11 SING N N 96 G0B HN1B N11 SING N N 97 G0B C13 N14 DOUB N N 98 G0B C13 N15 SING N N 99 G0B HN14 N14 SING N N 100 G0B N14 HN1D SING N N 101 G0B HN15 N15 SING N N 102 G0B N15 HN1A SING N N 103 G0B N27 C26 DOUB N N 104 G0B C26 N28 SING N N 105 G0B HN27 N27 SING N N 106 G0B HN2B N27 SING N N 107 G0B HN28 N28 SING N N 108 G0B N28 HN2A SING N N 109 G0B N31 C30 DOUB N N 110 G0B C30 N32 SING N N 111 G0B HN3B N31 SING N N 112 G0B HN31 N31 SING N N 113 G0B HN32 N32 SING N N 114 G0B N32 HN3A SING N N 115 G0B N54 C52 DOUB N N 116 G0B C52 N53 SING N N 117 G0B N53 HN5D SING N N 118 G0B N53 HN53 SING N N 119 G0B HN5B N54 SING N N 120 G0B N54 HN54 SING N N 121 G0B N57 C56 DOUB N N 122 G0B C56 N58 SING N N 123 G0B HN57 N57 SING N N 124 G0B HN5C N57 SING N N 125 G0B HN5A N58 SING N N 126 G0B N58 HN58 SING N N 127 # 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 G0B SMILES ACDLabs 12.01 "O(C2C(OC1OC(CNC(=[NH2+])\N)C(O)C(O)C1NC(=[NH2+])\N)C(NC(=[NH2+])\N)CC(NC(=[NH2+])\N)C2O)C4OC(C(OC3OC(CNC(=[NH2+])\N)C(O)C(O)C3NC(=[NH2+])\N)C4O)CO" G0B InChI InChI 1.03 ;InChI=1S/C29H58N18O13/c30-24(31)42-2-7-13(50)15(52)10(46-28(38)39)21(55-7)58-18-6(45-27(36)37)1-5(44-26(34)35)12(49)20(18)60-23-17(54)19(9(4-48)57-23)59-22-11(47-29(40)41)16(53)14(51)8(56-22)3-43-25(32)33/h5-23,48-54H,1-4H2,(H4,30,31,42)(H4,32,33,43)(H4,34,35,44)(H4,36,37,45)(H4,38,39,46)(H4,40,41,47)/p+6/t5-,6+,7+,8+,9-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22-,23+/m1/s1 ; G0B InChIKey InChI 1.03 PKRWVRYPYSMBDP-OBAWDCFYSA-T G0B SMILES_CANONICAL CACTVS 3.370 "NC(=[NH2+])NC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@@H](C[C@H](NC(N)=[NH2+])[C@@H]3O[C@H]4O[C@@H](CNC(N)=[NH2+])[C@H](O)[C@@H](O)[C@@H]4NC(N)=[NH2+])NC(N)=[NH2+])[C@@H](NC(N)=[NH2+])[C@H](O)[C@H]1O" G0B SMILES CACTVS 3.370 "NC(=[NH2+])NC[CH]1O[CH](O[CH]2[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](C[CH](NC(N)=[NH2+])[CH]3O[CH]4O[CH](CNC(N)=[NH2+])[CH](O)[CH](O)[CH]4NC(N)=[NH2+])NC(N)=[NH2+])[CH](NC(N)=[NH2+])[CH](O)[CH]1O" G0B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C1[C@H]([C@@H]([C@H]([C@H]([C@H]1NC(=[NH2+])N)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CNC(=[NH2+])N)O)O)NC(=[NH2+])N)O[C@H]3[C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CNC(=[NH2+])N)O)O)NC(=[NH2+])N)O)O)NC(=[NH2+])N" G0B SMILES "OpenEye OEToolkits" 1.7.2 "C1C(C(C(C(C1NC(=[NH2+])N)OC2C(C(C(C(O2)CNC(=[NH2+])N)O)O)NC(=[NH2+])N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CNC(=[NH2+])N)O)O)NC(=[NH2+])N)O)O)NC(=[NH2+])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 G0B "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2R,3S,4R,6S)-4,6-bis{[amino(iminio)methyl]amino}-2-{[3-O-(2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranosyl)-beta-D-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranoside" G0B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 ;[[[(1S,2S,3R,4S,5R)-5-[[azaniumylidene(azanyl)methyl]amino]-2-[(2R,3S,4S,5R,6S)-3-[[azaniumylidene(azanyl)methyl]amino]-6-[[[azaniumylidene(azanyl)methyl]amino]methyl]-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-[(2S,3S,4S,5R)-4-[(2R,3S,4S,5R,6S)-3-[[azaniumylidene(azanyl)methyl]amino]-6-[[[azaniumylidene(azanyl)methyl]amino]methyl]-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)-3-oxidanyl-oxolan-2-yl]oxy-4-oxidanyl-cyclohexyl]amino]-azanyl-methylidene]azanium ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G0B "Create component" 2007-11-13 RCSB G0B "Modify descriptor" 2011-06-04 RCSB G0B "Modify name" 2011-06-07 RCSB G0B "Modify descriptor" 2011-06-07 RCSB G0B "Modify identifier" 2011-06-07 RCSB #