data_7QM # _chem_comp.id 7QM _chem_comp.name "(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H39 N5 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-30 _chem_comp.pdbx_modified_date 2017-10-27 _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 497.540 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7QM _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 5U1I _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 7QM C10 C1 C 0 1 N N R -16.501 -0.553 16.978 -4.835 -0.744 -0.164 C10 7QM 1 7QM C13 C2 C 0 1 N N R -17.386 2.116 16.297 -3.255 1.155 1.327 C13 7QM 2 7QM C15 C3 C 0 1 N N N -18.357 3.261 15.997 -3.001 1.933 2.620 C15 7QM 3 7QM C22 C4 C 0 1 N N R -14.276 6.470 20.714 2.645 1.034 -0.113 C22 7QM 4 7QM C24 C5 C 0 1 N N R -13.210 7.972 19.044 4.821 1.281 -1.312 C24 7QM 5 7QM C26 C6 C 0 1 N N R -12.055 7.326 21.141 4.586 -0.052 0.785 C26 7QM 6 7QM C28 C7 C 0 1 N N N -11.085 7.676 22.281 5.258 -0.437 2.105 C28 7QM 7 7QM C01 C8 C 0 1 N N N -14.138 1.985 21.735 0.391 -3.266 -0.153 C01 7QM 8 7QM C02 C9 C 0 1 N N S -13.401 3.259 21.347 1.480 -2.390 -0.776 C02 7QM 9 7QM C03 C10 C 0 1 N N R -14.362 4.093 20.502 1.308 -0.947 -0.298 C03 7QM 10 7QM C04 C11 C 0 1 N N S -14.755 3.315 19.239 -0.068 -0.429 -0.723 C04 7QM 11 7QM C05 C12 C 0 1 N N S -15.378 1.947 19.521 -1.156 -1.305 -0.099 C05 7QM 12 7QM C06 C13 C 0 1 N N R -14.496 1.172 20.492 -0.985 -2.749 -0.577 C06 7QM 13 7QM C09 C14 C 0 1 N N S -16.710 0.557 18.028 -3.475 -1.070 0.459 C09 7QM 14 7QM C11 C15 C 0 1 N N S -16.398 -0.036 15.544 -4.880 0.745 -0.522 C11 7QM 15 7QM C12 C16 C 0 1 N N S -17.483 1.008 15.245 -4.606 1.570 0.738 C12 7QM 16 7QM C23 C17 C 0 1 N N R -14.532 7.545 19.663 3.505 1.980 -0.956 C23 7QM 17 7QM C25 C18 C 0 1 N N S -12.289 8.470 20.155 5.524 0.851 -0.021 C25 7QM 18 7QM C71 C19 C 0 1 N N N -15.909 -1.004 13.392 -6.286 0.799 -2.493 C71 7QM 19 7QM N07 N1 N 0 1 N N N -15.227 -0.043 20.902 -2.030 -3.590 0.022 N07 7QM 20 7QM N18 N2 N 0 1 N N N -16.578 -1.226 14.685 -6.207 1.082 -1.054 N18 7QM 21 7QM N29 N3 N 0 1 N N N -10.812 6.478 23.106 4.410 -1.397 2.824 N29 7QM 22 7QM N32 N4 N 0 1 N N N -15.462 7.044 18.627 2.787 2.331 -2.188 N32 7QM 23 7QM N33 N5 N 0 1 N N N -12.933 3.978 22.556 2.801 -2.887 -0.368 N33 7QM 24 7QM O08 O1 O 0 1 N N N -15.468 1.183 18.310 -2.441 -0.822 -0.495 O08 7QM 25 7QM O14 O2 O 0 1 N N N -17.672 1.533 17.580 -3.270 -0.246 1.609 O14 7QM 26 7QM O16 O3 O 0 1 N N N -18.218 4.307 16.969 -1.689 1.637 3.104 O16 7QM 27 7QM O17 O4 O 0 1 N N N -17.377 1.544 13.907 -4.574 2.959 0.402 O17 7QM 28 7QM O19 O5 O 0 1 N N N -15.313 -1.345 17.251 -5.018 -1.526 -1.347 O19 7QM 29 7QM O20 O6 O 0 1 N N N -15.655 4.118 18.475 -0.228 0.919 -0.277 O20 7QM 30 7QM O21 O7 O 0 1 N N N -13.741 5.303 20.080 2.325 -0.129 -0.880 O21 7QM 31 7QM O27 O8 O 0 1 N N N -13.332 6.959 21.677 3.370 0.648 1.056 O27 7QM 32 7QM O30 O9 O 0 1 N N N -11.061 8.933 19.583 6.717 0.134 -0.342 O30 7QM 33 7QM O31 O10 O 0 1 N N N -13.420 9.008 18.065 5.661 2.183 -2.035 O31 7QM 34 7QM H1 H1 H 0 1 N N N -17.377 -1.216 17.026 -5.627 -0.972 0.549 H1 7QM 35 7QM H2 H2 H 0 1 N N N -16.361 2.516 16.290 -2.464 1.373 0.610 H2 7QM 36 7QM H3 H3 H 0 1 N N N -18.142 3.665 14.997 -3.083 3.002 2.423 H3 7QM 37 7QM H4 H4 H 0 1 N N N -19.388 2.878 16.023 -3.738 1.644 3.369 H4 7QM 38 7QM H5 H5 H 0 1 N N N -15.227 6.227 21.210 1.726 1.541 0.179 H5 7QM 39 7QM H6 H6 H 0 1 N N N -12.744 7.097 18.567 4.614 0.403 -1.924 H6 7QM 40 7QM H7 H7 H 0 1 N N N -11.634 6.475 20.585 4.367 -0.953 0.212 H7 7QM 41 7QM H8 H8 H 0 1 N N N -10.141 8.046 21.854 6.227 -0.891 1.900 H8 7QM 42 7QM H9 H9 H 0 1 N N N -11.533 8.457 22.912 5.397 0.455 2.716 H9 7QM 43 7QM H10 H10 H 0 1 N N N -15.061 2.250 22.272 0.513 -4.295 -0.493 H10 7QM 44 7QM H11 H11 H 0 1 N N N -13.494 1.380 22.390 0.474 -3.231 0.934 H11 7QM 45 7QM H12 H12 H 0 1 N N N -12.533 2.989 20.728 1.397 -2.426 -1.862 H12 7QM 46 7QM H13 H13 H 0 1 N N N -15.267 4.306 21.089 1.391 -0.911 0.788 H13 7QM 47 7QM H14 H14 H 0 1 N N N -13.839 3.149 18.653 -0.150 -0.465 -1.809 H14 7QM 48 7QM H15 H15 H 0 1 N N N -16.374 2.087 19.966 -1.074 -1.270 0.987 H15 7QM 49 7QM H16 H16 H 0 1 N N N -13.567 0.885 19.977 -1.068 -2.784 -1.663 H16 7QM 50 7QM H17 H17 H 0 1 N N N -17.089 0.080 18.944 -3.453 -2.119 0.755 H17 7QM 51 7QM H18 H18 H 0 1 N N N -15.405 0.407 15.381 -4.121 0.962 -1.273 H18 7QM 52 7QM H19 H19 H 0 1 N N N -18.462 0.519 15.358 -5.393 1.390 1.470 H19 7QM 53 7QM H20 H20 H 0 1 N N N -14.983 8.417 20.159 3.716 2.885 -0.386 H20 7QM 54 7QM H21 H21 H 0 1 N N N -12.790 9.294 20.685 5.775 1.733 0.568 H21 7QM 55 7QM H22 H22 H 0 1 N N N -16.043 -1.889 12.753 -7.279 1.058 -2.861 H22 7QM 56 7QM H23 H23 H 0 1 N N N -16.349 -0.125 12.898 -5.537 1.389 -3.021 H23 7QM 57 7QM H24 H24 H 0 1 N N N -14.836 -0.832 13.560 -6.100 -0.262 -2.665 H24 7QM 58 7QM H25 H25 H 0 1 N N N -14.667 -0.570 21.541 -1.939 -4.549 -0.278 H25 7QM 59 7QM H26 H26 H 0 1 N N N -16.084 0.218 21.347 -2.016 -3.523 1.028 H26 7QM 60 7QM H28 H28 H 0 1 N N N -17.554 -1.383 14.533 -6.440 2.045 -0.862 H28 7QM 61 7QM H30 H30 H 0 1 N N N -10.181 6.717 23.844 4.832 -1.667 3.700 H30 7QM 62 7QM H31 H31 H 0 1 N N N -11.668 6.140 23.497 3.484 -1.023 2.970 H31 7QM 63 7QM H33 H33 H 0 1 N N N -16.323 6.769 19.056 1.915 2.793 -1.978 H33 7QM 64 7QM H34 H34 H 0 1 N N N -15.638 7.767 17.959 3.361 2.899 -2.792 H34 7QM 65 7QM H36 H36 H 0 1 N N N -12.309 3.392 23.073 2.895 -3.871 -0.572 H36 7QM 66 7QM H37 H37 H 0 1 N N N -12.456 4.813 22.283 3.538 -2.355 -0.806 H37 7QM 67 7QM H39 H39 H 0 1 N N N -18.826 5.009 16.769 -1.459 2.096 3.923 H39 7QM 68 7QM H40 H40 H 0 1 N N N -18.065 2.183 13.766 -4.404 3.542 1.154 H40 7QM 69 7QM H41 H41 H 0 1 N N N -15.352 -1.679 18.139 -4.996 -2.480 -1.194 H41 7QM 70 7QM H42 H42 H 0 1 N N N -15.259 4.965 18.306 -1.036 1.344 -0.593 H42 7QM 71 7QM H43 H43 H 0 1 N N N -10.487 9.243 20.273 7.356 0.645 -0.858 H43 7QM 72 7QM H44 H44 H 0 1 N N N -12.586 9.263 17.689 6.513 1.805 -2.294 H44 7QM 73 # 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 7QM C71 N18 SING N N 1 7QM O17 C12 SING N N 2 7QM N18 C11 SING N N 3 7QM C12 C11 SING N N 4 7QM C12 C13 SING N N 5 7QM C11 C10 SING N N 6 7QM C15 C13 SING N N 7 7QM C15 O16 SING N N 8 7QM C13 O14 SING N N 9 7QM C10 O19 SING N N 10 7QM C10 C09 SING N N 11 7QM O14 C09 SING N N 12 7QM C09 O08 SING N N 13 7QM O31 C24 SING N N 14 7QM O08 C05 SING N N 15 7QM O20 C04 SING N N 16 7QM N32 C23 SING N N 17 7QM C24 C23 SING N N 18 7QM C24 C25 SING N N 19 7QM C04 C05 SING N N 20 7QM C04 C03 SING N N 21 7QM C05 C06 SING N N 22 7QM O30 C25 SING N N 23 7QM C23 C22 SING N N 24 7QM O21 C03 SING N N 25 7QM O21 C22 SING N N 26 7QM C25 C26 SING N N 27 7QM C06 N07 SING N N 28 7QM C06 C01 SING N N 29 7QM C03 C02 SING N N 30 7QM C22 O27 SING N N 31 7QM C26 O27 SING N N 32 7QM C26 C28 SING N N 33 7QM C02 C01 SING N N 34 7QM C02 N33 SING N N 35 7QM C28 N29 SING N N 36 7QM C10 H1 SING N N 37 7QM C13 H2 SING N N 38 7QM C15 H3 SING N N 39 7QM C15 H4 SING N N 40 7QM C22 H5 SING N N 41 7QM C24 H6 SING N N 42 7QM C26 H7 SING N N 43 7QM C28 H8 SING N N 44 7QM C28 H9 SING N N 45 7QM C01 H10 SING N N 46 7QM C01 H11 SING N N 47 7QM C02 H12 SING N N 48 7QM C03 H13 SING N N 49 7QM C04 H14 SING N N 50 7QM C05 H15 SING N N 51 7QM C06 H16 SING N N 52 7QM C09 H17 SING N N 53 7QM C11 H18 SING N N 54 7QM C12 H19 SING N N 55 7QM C23 H20 SING N N 56 7QM C25 H21 SING N N 57 7QM C71 H22 SING N N 58 7QM C71 H23 SING N N 59 7QM C71 H24 SING N N 60 7QM N07 H25 SING N N 61 7QM N07 H26 SING N N 62 7QM N18 H28 SING N N 63 7QM N29 H30 SING N N 64 7QM N29 H31 SING N N 65 7QM N32 H33 SING N N 66 7QM N32 H34 SING N N 67 7QM N33 H36 SING N N 68 7QM N33 H37 SING N N 69 7QM O16 H39 SING N N 70 7QM O17 H40 SING N N 71 7QM O19 H41 SING N N 72 7QM O20 H42 SING N N 73 7QM O30 H43 SING N N 74 7QM O31 H44 SING N N 75 # 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 7QM SMILES ACDLabs 12.01 "C3(O)C(OC1C(C(C(CC1N)N)OC2OC(CN)C(C(C2N)O)O)O)OC(CO)C(C3NC)O" 7QM InChI InChI 1.03 "InChI=1S/C19H39N5O10/c1-24-10-11(26)8(4-25)32-19(14(10)29)34-17-6(22)2-5(21)16(15(17)30)33-18-9(23)13(28)12(27)7(3-20)31-18/h5-19,24-30H,2-4,20-23H2,1H3/t5-,6+,7+,8+,9+,10-,11+,12+,13+,14+,15-,16+,17-,18+,19+/m0/s1" 7QM InChIKey InChI 1.03 DXFGBSJHOFHYGL-OADJNCRJSA-N 7QM SMILES_CANONICAL CACTVS 3.385 "CN[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@@H]1O" 7QM SMILES CACTVS 3.385 "CN[CH]1[CH](O)[CH](CO)O[CH](O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CN)[CH](O)[CH](O)[CH]3N)[CH]2O)[CH]1O" 7QM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N)N)CO)O" 7QM SMILES "OpenEye OEToolkits" 2.0.6 "CNC1C(C(OC(C1O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)N)N)N)CO)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 7QM "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" 7QM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(aminomethyl)-5-azanyl-6-[(1~{R},2~{S},3~{S},4~{R},6~{S})-4,6-bis(azanyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]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 7QM "Create component" 2016-11-30 RCSB 7QM "Initial release" 2017-11-01 RCSB #