data_51G # _chem_comp.id 51G _chem_comp.name "gentamicin C1" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H43 N5 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(1S,2S,3R,4S,6R)-4,6-diamino-3-({(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]tetrahydro-2H-pyran-2-yl}oxy)-2-hydrox ycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-09 _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 477.595 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 51G _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 5CFT _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 51G O6 O1 O 0 1 N N N -12.555 -7.801 4.132 4.914 -1.477 1.133 O6 51G 1 51G C14 C1 C 0 1 N N R -11.854 -8.273 2.979 4.668 -0.858 -0.131 C14 51G 2 51G C15 C2 C 0 1 N N R -11.146 -9.591 3.288 4.891 0.653 -0.013 C15 51G 3 51G N N1 N 0 1 N N N -12.089 -10.625 3.718 6.297 0.917 0.321 N 51G 4 51G C19 C3 C 0 1 N N N -11.666 -11.312 4.939 6.518 0.835 1.771 C19 51G 5 51G C16 C4 C 0 1 N N R -10.427 -10.080 2.036 4.549 1.315 -1.351 C16 51G 6 51G C18 C5 C 0 1 N N N -9.610 -11.334 2.318 4.694 2.832 -1.223 C18 51G 7 51G O5 O2 O 0 1 N N N -11.471 -10.427 1.110 5.437 0.834 -2.362 O5 51G 8 51G C17 C6 C 0 1 N N N -9.524 -8.974 1.494 3.107 0.969 -1.729 C17 51G 9 51G O4 O3 O 0 1 N N N -10.208 -7.732 1.340 2.960 -0.451 -1.792 O4 51G 10 51G C13 C7 C 0 1 N N R -10.848 -7.231 2.502 3.220 -1.120 -0.556 C13 51G 11 51G O3 O4 O 0 1 N N N -9.855 -7.027 3.469 2.332 -0.628 0.449 O3 51G 12 51G C11 C8 C 0 1 N N S -9.155 -5.762 3.508 0.983 -1.077 0.303 C11 51G 13 51G C10 C9 C 0 1 N N R -8.689 -5.536 4.950 0.796 -2.388 1.068 C10 51G 14 51G N1 N2 N 0 1 N N N -9.787 -5.547 5.938 1.711 -3.404 0.529 N1 51G 15 51G C9 C10 C 0 1 N N N -7.898 -4.227 5.035 -0.648 -2.869 0.911 C9 51G 16 51G C8 C11 C 0 1 N N S -6.684 -4.246 4.100 -1.601 -1.811 1.472 C8 51G 17 51G N2 N3 N 0 1 N N N -5.941 -2.969 4.215 -2.987 -2.273 1.321 N2 51G 18 51G C12 C12 C 0 1 N N S -7.949 -5.805 2.576 0.030 -0.019 0.863 C12 51G 19 51G O2 O5 O 0 1 N N N -8.373 -5.892 1.208 0.205 1.206 0.149 O2 51G 20 51G C7 C13 C 0 1 N N R -7.104 -4.544 2.677 -1.414 -0.500 0.707 C7 51G 21 51G O1 O6 O 0 1 N N N -5.894 -4.788 1.935 -2.304 0.488 1.231 O1 51G 22 51G C6 C14 C 0 1 N N R -5.401 -3.755 1.107 -2.692 1.483 0.281 C6 51G 23 51G C5 C15 C 0 1 N N R -5.165 -4.287 -0.312 -3.391 2.636 1.006 C5 51G 24 51G N3 N4 N 0 1 N N N -6.365 -4.941 -0.833 -2.492 3.190 2.027 N3 51G 25 51G C4 C16 C 0 1 N N N -4.035 -5.301 -0.228 -4.665 2.111 1.676 C4 51G 26 51G C3 C17 C 0 1 N N N -2.817 -4.601 0.336 -5.559 1.466 0.613 C3 51G 27 51G O O7 O 0 1 N N N -4.248 -3.139 1.639 -3.589 0.908 -0.672 O 51G 28 51G C2 C18 C 0 1 N N S -3.098 -4.019 1.706 -4.776 0.358 -0.097 C2 51G 29 51G C1 C19 C 0 1 N N R -1.974 -3.201 2.278 -5.642 -0.251 -1.202 C1 51G 30 51G C C20 C 0 1 N N N -1.552 -2.108 1.314 -5.915 0.804 -2.276 C 51G 31 51G N4 N5 N 0 1 N N N -2.340 -2.615 3.575 -4.939 -1.392 -1.803 N4 51G 32 51G C20 C21 C 0 1 N N N -1.201 -2.079 4.293 -5.888 -2.339 -2.403 C20 51G 33 51G H1 H1 H 0 1 N N N -13.177 -8.460 4.417 4.791 -2.437 1.131 H1 51G 34 51G H2 H2 H 0 1 N N N -12.571 -8.454 2.165 5.347 -1.269 -0.877 H2 51G 35 51G H3 H3 H 0 1 N N N -10.402 -9.417 4.079 4.248 1.056 0.770 H3 51G 36 51G H4 H4 H 0 1 N N N -12.977 -10.197 3.885 6.911 0.288 -0.174 H4 51G 37 51G H6 H6 H 0 1 N N N -12.412 -12.073 5.209 5.894 1.573 2.276 H6 51G 38 51G H7 H7 H 0 1 N N N -10.693 -11.797 4.769 6.257 -0.163 2.123 H7 51G 39 51G H8 H8 H 0 1 N N N -11.574 -10.582 5.757 7.567 1.035 1.991 H8 51G 40 51G H9 H9 H 0 1 N N N -8.803 -11.095 3.026 5.720 3.078 -0.948 H9 51G 41 51G H10 H10 H 0 1 N N N -10.262 -12.106 2.753 4.451 3.303 -2.176 H10 51G 42 51G H11 H11 H 0 1 N N N -9.176 -11.707 1.379 4.015 3.198 -0.453 H11 51G 43 51G H12 H12 H 0 1 N N N -12.009 -11.116 1.482 5.277 1.211 -3.238 H12 51G 44 51G H13 H13 H 0 1 N N N -9.135 -9.286 0.513 2.427 1.372 -0.978 H13 51G 45 51G H14 H14 H 0 1 N N N -8.686 -8.830 2.192 2.872 1.402 -2.701 H14 51G 46 51G H15 H15 H 0 1 N N N -11.378 -6.293 2.279 3.067 -2.192 -0.683 H15 51G 47 51G H16 H16 H 0 1 N N N -9.822 -4.941 3.207 0.766 -1.238 -0.753 H16 51G 48 51G H17 H17 H 0 1 N N N -7.997 -6.353 5.202 1.013 -2.227 2.124 H17 51G 49 51G H18 H18 H 0 1 N N N -9.414 -5.395 6.853 1.607 -4.280 1.018 H18 51G 50 51G H19 H19 H 0 1 N N N -10.440 -4.822 5.719 1.574 -3.525 -0.463 H19 51G 51 51G H21 H21 H 0 1 N N N -7.551 -4.085 6.069 -0.865 -3.030 -0.145 H21 51G 52 51G H22 H22 H 0 1 N N N -8.556 -3.392 4.751 -0.781 -3.803 1.456 H22 51G 53 51G H23 H23 H 0 1 N N N -6.022 -5.059 4.432 -1.384 -1.650 2.528 H23 51G 54 51G H24 H24 H 0 1 N N N -5.686 -2.816 5.170 -3.109 -3.190 1.723 H24 51G 55 51G H25 H25 H 0 1 N N N -5.116 -3.012 3.652 -3.634 -1.612 1.726 H25 51G 56 51G H27 H27 H 0 1 N N N -7.327 -6.674 2.837 0.247 0.142 1.919 H27 51G 57 51G H28 H28 H 0 1 N N N -8.908 -6.668 1.091 1.075 1.610 0.267 H28 51G 58 51G H29 H29 H 0 1 N N N -7.657 -3.689 2.261 -1.631 -0.661 -0.349 H29 51G 59 51G H30 H30 H 0 1 N N N -6.185 -2.988 1.024 -1.808 1.859 -0.233 H30 51G 60 51G H31 H31 H 0 1 N N N -4.866 -3.456 -0.968 -3.651 3.414 0.288 H31 51G 61 51G H32 H32 H 0 1 N N N -7.110 -4.276 -0.889 -2.933 3.950 2.523 H32 51G 62 51G H33 H33 H 0 1 N N N -6.176 -5.307 -1.744 -2.184 2.472 2.665 H33 51G 63 51G H35 H35 H 0 1 N N N -4.327 -6.131 0.432 -4.401 1.369 2.429 H35 51G 64 51G H36 H36 H 0 1 N N N -3.809 -5.692 -1.231 -5.196 2.938 2.147 H36 51G 65 51G H37 H37 H 0 1 N N N -1.993 -5.326 0.417 -6.442 1.040 1.089 H37 51G 66 51G H38 H38 H 0 1 N N N -2.524 -3.788 -0.345 -5.863 2.220 -0.114 H38 51G 67 51G H39 H39 H 0 1 N N N -3.315 -4.847 2.397 -4.508 -0.415 0.622 H39 51G 68 51G H40 H40 H 0 1 N N N -1.112 -3.867 2.429 -6.587 -0.590 -0.777 H40 51G 69 51G H41 H41 H 0 1 N N N -0.730 -1.526 1.756 -6.532 0.370 -3.063 H41 51G 70 51G H42 H42 H 0 1 N N N -1.214 -2.562 0.371 -6.438 1.650 -1.830 H42 51G 71 51G H43 H43 H 0 1 N N N -2.406 -1.444 1.116 -4.970 1.143 -2.701 H43 51G 72 51G H44 H44 H 0 1 N N N -2.995 -1.876 3.418 -4.260 -1.081 -2.482 H44 51G 73 51G H46 H46 H 0 1 N N N -1.537 -1.656 5.251 -6.564 -2.712 -1.634 H46 51G 74 51G H47 H47 H 0 1 N N N -0.475 -2.884 4.482 -6.463 -1.835 -3.179 H47 51G 75 51G H48 H48 H 0 1 N N N -0.726 -1.290 3.691 -5.340 -3.174 -2.841 H48 51G 76 # # 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 51G N3 C5 SING N N 1 51G C5 C4 SING N N 2 51G C5 C6 SING N N 3 51G C4 C3 SING N N 4 51G C3 C2 SING N N 5 51G C6 O SING N N 6 51G C6 O1 SING N N 7 51G O5 C16 SING N N 8 51G O2 C12 SING N N 9 51G C C1 SING N N 10 51G O4 C17 SING N N 11 51G O4 C13 SING N N 12 51G C17 C16 SING N N 13 51G O C2 SING N N 14 51G C2 C1 SING N N 15 51G O1 C7 SING N N 16 51G C16 C18 SING N N 17 51G C16 C15 SING N N 18 51G C1 N4 SING N N 19 51G C13 C14 SING N N 20 51G C13 O3 SING N N 21 51G C12 C7 SING N N 22 51G C12 C11 SING N N 23 51G C7 C8 SING N N 24 51G C14 C15 SING N N 25 51G C14 O6 SING N N 26 51G C15 N SING N N 27 51G O3 C11 SING N N 28 51G C11 C10 SING N N 29 51G N4 C20 SING N N 30 51G N C19 SING N N 31 51G C8 N2 SING N N 32 51G C8 C9 SING N N 33 51G C10 C9 SING N N 34 51G C10 N1 SING N N 35 51G O6 H1 SING N N 36 51G C14 H2 SING N N 37 51G C15 H3 SING N N 38 51G N H4 SING N N 39 51G C19 H6 SING N N 40 51G C19 H7 SING N N 41 51G C19 H8 SING N N 42 51G C18 H9 SING N N 43 51G C18 H10 SING N N 44 51G C18 H11 SING N N 45 51G O5 H12 SING N N 46 51G C17 H13 SING N N 47 51G C17 H14 SING N N 48 51G C13 H15 SING N N 49 51G C11 H16 SING N N 50 51G C10 H17 SING N N 51 51G N1 H18 SING N N 52 51G N1 H19 SING N N 53 51G C9 H21 SING N N 54 51G C9 H22 SING N N 55 51G C8 H23 SING N N 56 51G N2 H24 SING N N 57 51G N2 H25 SING N N 58 51G C12 H27 SING N N 59 51G O2 H28 SING N N 60 51G C7 H29 SING N N 61 51G C6 H30 SING N N 62 51G C5 H31 SING N N 63 51G N3 H32 SING N N 64 51G N3 H33 SING N N 65 51G C4 H35 SING N N 66 51G C4 H36 SING N N 67 51G C3 H37 SING N N 68 51G C3 H38 SING N N 69 51G C2 H39 SING N N 70 51G C1 H40 SING N N 71 51G C H41 SING N N 72 51G C H42 SING N N 73 51G C H43 SING N N 74 51G N4 H44 SING N N 75 51G C20 H46 SING N N 76 51G C20 H47 SING N N 77 51G C20 H48 SING N N 78 # # 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 51G SMILES ACDLabs 12.01 "OC1C(NC)C(C)(O)COC1OC2C(CC(N)C(C2O)OC3OC(CCC3N)C(NC)C)N" 51G InChI InChI 1.03 "InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1" 51G InChIKey InChI 1.03 CEAZRRDELHUEMR-CAMVTXANSA-N 51G SMILES_CANONICAL CACTVS 3.385 "CN[C@H](C)[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O" 51G SMILES CACTVS 3.385 "CN[CH](C)[CH]1CC[CH](N)[CH](O1)O[CH]2[CH](N)C[CH](N)[CH](O[CH]3OC[C](C)(O)[CH](NC)[CH]3O)[CH]2O" 51G SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)NC" 51G SMILES "OpenEye OEToolkits" 1.9.2 "CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC" # # 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 51G "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S,3R,4S,6R)-4,6-diamino-3-({(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]tetrahydro-2H-pyran-2-yl}oxy)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside" 51G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-bis(azanyl)-3-[(2R,3R,6S)-3-azanyl-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-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 51G "Create component" 2015-07-09 RCSB 51G "Initial release" 2016-03-16 RCSB 51G "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 51G _pdbx_chem_comp_synonyms.name "(1S,2S,3R,4S,6R)-4,6-diamino-3-({(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]tetrahydro-2H-pyran-2-yl}oxy)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##