data_8UZ # _chem_comp.id 8UZ _chem_comp.name TC007 _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H37 N5 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-09 _chem_comp.pdbx_modified_date 2017-12-08 _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 483.514 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8UZ _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 5NDW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8UZ O3 O1 O 0 1 N N N 64.023 47.919 -10.551 1.201 -0.892 -0.924 O3 8UZ 1 8UZ C4 C1 C 0 1 N N S 66.552 45.111 -10.504 -1.941 -2.301 0.580 C4 8UZ 2 8UZ C5 C2 C 0 1 N N N 67.656 46.034 -10.003 -1.592 -3.781 0.404 C5 8UZ 3 8UZ O4 O2 O 0 1 N N N 62.014 49.135 -10.340 2.189 0.423 0.732 O4 8UZ 4 8UZ C6 C3 C 0 1 N N R 67.090 46.778 -8.799 -0.113 -3.999 0.729 C6 8UZ 5 8UZ N1 N1 N 0 1 N N N 67.081 44.166 -11.498 -3.361 -2.092 0.268 N1 8UZ 6 8UZ C7 C4 C 0 1 N N S 65.868 47.615 -9.195 0.746 -3.157 -0.216 C7 8UZ 7 8UZ C8 C5 C 0 1 N N R 64.790 46.846 -9.961 0.398 -1.678 -0.041 C8 8UZ 8 8UZ N2 N2 N 0 1 N N N 68.123 47.644 -8.215 0.221 -5.419 0.561 N2 8UZ 9 8UZ C9 C6 C 0 1 N N S 62.607 47.903 -10.735 2.442 -0.466 -0.358 C9 8UZ 10 8UZ O5 O3 O 0 1 N N N 58.872 50.874 -11.036 2.268 1.052 3.535 O5 8UZ 11 8UZ C10 C7 C 0 1 N N R 60.606 49.193 -10.652 3.368 0.891 1.389 C10 8UZ 12 8UZ O6 O4 O 0 1 N N N 58.452 48.236 -10.037 5.439 2.088 1.032 O6 8UZ 13 8UZ C11 C8 C 0 1 N N N 60.125 50.606 -10.391 2.976 1.808 2.549 C11 8UZ 14 8UZ C12 C9 C 0 1 N N S 59.858 48.134 -9.843 4.232 1.669 0.393 C12 8UZ 15 8UZ N3 N3 N 0 1 N N N 59.602 45.676 -9.924 5.335 1.524 -1.792 N3 8UZ 16 8UZ C13 C10 C 0 1 N N S 60.386 46.820 -10.410 4.570 0.763 -0.795 C13 8UZ 17 8UZ O7 O5 O 0 1 N N N 62.361 45.477 -10.569 3.572 -0.647 -2.489 O7 8UZ 18 8UZ C14 C11 C 0 1 N N R 61.884 46.723 -10.075 3.268 0.257 -1.424 C14 8UZ 19 8UZ O8 O6 O 0 1 N N N 61.005 44.263 -14.319 -2.017 4.096 -0.268 O8 8UZ 20 8UZ C15 C12 C 0 1 N N R 63.163 45.199 -13.743 -1.774 1.981 -1.415 C15 8UZ 21 8UZ N4 N4 N 0 1 N N N 62.508 46.473 -13.417 -0.322 2.152 -1.553 N4 8UZ 22 8UZ O9 O7 O 0 1 N N N 62.064 41.674 -14.250 -4.204 3.041 1.244 O9 8UZ 23 8UZ C17 C13 C 0 1 N N S 62.911 42.817 -14.269 -3.757 2.442 0.026 C17 8UZ 24 8UZ C1 C14 C 0 1 N N R 64.209 42.505 -13.531 -4.013 0.933 0.075 C1 8UZ 25 8UZ C C15 C 0 1 N N N 64.996 41.430 -14.245 -5.516 0.674 0.188 C 8UZ 26 8UZ N N5 N 0 1 N N N 64.314 41.068 -15.513 -5.763 -0.774 0.208 N 8UZ 27 8UZ C16 C16 C 0 1 N N R 62.223 44.006 -13.636 -2.256 2.693 -0.148 C16 8UZ 28 8UZ C2 C17 C 0 1 N N R 64.494 44.899 -13.049 -2.106 0.490 -1.311 C2 8UZ 29 8UZ O O8 O 0 1 N N N 65.074 43.660 -13.470 -3.513 0.329 -1.120 O 8UZ 30 8UZ O1 O9 O 0 1 N N N 64.433 45.086 -11.644 -1.406 -0.078 -0.202 O1 8UZ 31 8UZ C3 C18 C 0 1 N N R 65.407 45.967 -11.050 -1.081 -1.460 -0.366 C3 8UZ 32 8UZ O2 O10 O 0 1 N N N 65.319 48.207 -8.023 2.128 -3.361 0.087 O2 8UZ 33 8UZ H1 H1 H 0 1 N N N 66.169 44.541 -9.645 -1.747 -2.002 1.610 H1 8UZ 34 8UZ H2 H2 H 0 1 N N N 68.537 45.446 -9.706 -2.205 -4.380 1.078 H2 8UZ 35 8UZ H3 H3 H 0 1 N N N 67.940 46.747 -10.790 -1.786 -4.080 -0.626 H3 8UZ 36 8UZ H4 H4 H 0 1 N N N 66.774 46.037 -8.050 0.080 -3.699 1.760 H4 8UZ 37 8UZ H5 H5 H 0 1 N N N 67.824 43.634 -11.091 -3.948 -2.664 0.855 H5 8UZ 38 8UZ H6 H6 H 0 1 N N N 66.351 43.549 -11.792 -3.609 -1.117 0.348 H6 8UZ 39 8UZ H8 H8 H 0 1 N N N 66.226 48.418 -9.856 0.553 -3.456 -1.246 H8 8UZ 40 8UZ H9 H9 H 0 1 N N N 64.184 46.240 -9.272 0.591 -1.378 0.989 H9 8UZ 41 8UZ H10 H10 H 0 1 N N N 67.745 48.129 -7.426 -0.334 -5.996 1.176 H10 8UZ 42 8UZ H11 H11 H 0 1 N N N 68.899 47.086 -7.923 0.111 -5.705 -0.400 H11 8UZ 43 8UZ H13 H13 H 0 1 N N N 62.428 47.794 -11.815 2.993 -1.335 0.002 H13 8UZ 44 8UZ H14 H14 H 0 1 N N N 58.604 51.766 -10.850 1.988 1.571 4.301 H14 8UZ 45 8UZ H15 H15 H 0 1 N N N 60.463 48.972 -11.720 3.932 0.040 1.772 H15 8UZ 46 8UZ H16 H16 H 0 1 N N N 58.012 47.568 -9.524 5.299 2.662 1.798 H16 8UZ 47 8UZ H17 H17 H 0 1 N N N 60.878 51.313 -10.769 2.338 2.610 2.179 H17 8UZ 48 8UZ H18 H18 H 0 1 N N N 60.003 50.745 -9.307 3.875 2.234 2.995 H18 8UZ 49 8UZ H19 H19 H 0 1 N N N 60.125 48.218 -8.779 3.684 2.543 0.041 H19 8UZ 50 8UZ H20 H20 H 0 1 N N N 58.641 45.800 -10.173 5.563 0.948 -2.589 H20 8UZ 51 8UZ H21 H21 H 0 1 N N N 59.948 44.835 -10.339 4.834 2.353 -2.076 H21 8UZ 52 8UZ H23 H23 H 0 1 N N N 60.293 46.866 -11.505 5.162 -0.086 -0.451 H23 8UZ 53 8UZ H24 H24 H 0 1 N N N 61.895 44.767 -10.142 2.792 -1.010 -2.930 H24 8UZ 54 8UZ H25 H25 H 0 1 N N N 62.014 46.784 -8.984 2.700 1.102 -1.814 H25 8UZ 55 8UZ H26 H26 H 0 1 N N N 60.571 45.010 -13.923 -2.299 4.611 0.502 H26 8UZ 56 8UZ H27 H27 H 0 1 N N N 63.413 45.265 -14.812 -2.275 2.407 -2.285 H27 8UZ 57 8UZ H28 H28 H 0 1 N N N 63.168 47.219 -13.503 0.020 1.691 -2.382 H28 8UZ 58 8UZ H29 H29 H 0 1 N N N 61.747 46.627 -14.047 -0.072 3.129 -1.553 H29 8UZ 59 8UZ H31 H31 H 0 1 N N N 62.513 40.940 -14.651 -4.068 3.998 1.285 H31 8UZ 60 8UZ H32 H32 H 0 1 N N N 63.160 43.074 -15.309 -4.299 2.877 -0.814 H32 8UZ 61 8UZ H33 H33 H 0 1 N N N 63.968 42.160 -12.515 -3.504 0.506 0.939 H33 8UZ 62 8UZ H34 H34 H 0 1 N N N 65.067 40.541 -13.601 -5.894 1.120 1.108 H34 8UZ 63 8UZ H35 H35 H 0 1 N N N 66.007 41.804 -14.467 -6.027 1.117 -0.667 H35 8UZ 64 8UZ H36 H36 H 0 1 N N N 64.837 40.357 -15.982 -5.396 -1.192 1.051 H36 8UZ 65 8UZ H37 H37 H 0 1 N N N 63.395 40.728 -15.312 -6.746 -0.975 0.104 H37 8UZ 66 8UZ H39 H39 H 0 1 N N N 62.033 43.792 -12.574 -1.718 2.303 0.716 H39 8UZ 67 8UZ H40 H40 H 0 1 N N N 65.175 45.679 -13.419 -1.804 -0.015 -2.229 H40 8UZ 68 8UZ H41 H41 H 0 1 N N N 65.818 46.628 -11.828 -1.275 -1.759 -1.396 H41 8UZ 69 8UZ H42 H42 H 0 1 N N N 65.999 48.680 -7.558 2.419 -4.278 -0.003 H42 8UZ 70 # 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 8UZ N C SING N N 1 8UZ O8 C16 SING N N 2 8UZ C17 O9 SING N N 3 8UZ C17 C16 SING N N 4 8UZ C17 C1 SING N N 5 8UZ C C1 SING N N 6 8UZ C15 C16 SING N N 7 8UZ C15 N4 SING N N 8 8UZ C15 C2 SING N N 9 8UZ C1 O SING N N 10 8UZ O C2 SING N N 11 8UZ C2 O1 SING N N 12 8UZ O1 C3 SING N N 13 8UZ N1 C4 SING N N 14 8UZ C3 C4 SING N N 15 8UZ C3 C8 SING N N 16 8UZ O5 C11 SING N N 17 8UZ C9 O3 SING N N 18 8UZ C9 O4 SING N N 19 8UZ C9 C14 SING N N 20 8UZ C10 C11 SING N N 21 8UZ C10 O4 SING N N 22 8UZ C10 C12 SING N N 23 8UZ O7 C14 SING N N 24 8UZ O3 C8 SING N N 25 8UZ C4 C5 SING N N 26 8UZ C13 C14 SING N N 27 8UZ C13 N3 SING N N 28 8UZ C13 C12 SING N N 29 8UZ O6 C12 SING N N 30 8UZ C5 C6 SING N N 31 8UZ C8 C7 SING N N 32 8UZ C7 C6 SING N N 33 8UZ C7 O2 SING N N 34 8UZ C6 N2 SING N N 35 8UZ C4 H1 SING N N 36 8UZ C5 H2 SING N N 37 8UZ C5 H3 SING N N 38 8UZ C6 H4 SING N N 39 8UZ N1 H5 SING N N 40 8UZ N1 H6 SING N N 41 8UZ C7 H8 SING N N 42 8UZ C8 H9 SING N N 43 8UZ N2 H10 SING N N 44 8UZ N2 H11 SING N N 45 8UZ C9 H13 SING N N 46 8UZ O5 H14 SING N N 47 8UZ C10 H15 SING N N 48 8UZ O6 H16 SING N N 49 8UZ C11 H17 SING N N 50 8UZ C11 H18 SING N N 51 8UZ C12 H19 SING N N 52 8UZ N3 H20 SING N N 53 8UZ N3 H21 SING N N 54 8UZ C13 H23 SING N N 55 8UZ O7 H24 SING N N 56 8UZ C14 H25 SING N N 57 8UZ O8 H26 SING N N 58 8UZ C15 H27 SING N N 59 8UZ N4 H28 SING N N 60 8UZ N4 H29 SING N N 61 8UZ O9 H31 SING N N 62 8UZ C17 H32 SING N N 63 8UZ C1 H33 SING N N 64 8UZ C H34 SING N N 65 8UZ C H35 SING N N 66 8UZ N H36 SING N N 67 8UZ N H37 SING N N 68 8UZ C16 H39 SING N N 69 8UZ C2 H40 SING N N 70 8UZ C3 H41 SING N N 71 8UZ O2 H42 SING N N 72 # 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 8UZ InChI InChI 1.03 "InChI=1S/C18H37N5O10/c19-2-6-12(27)13(28)9(23)17(30-6)32-15-5(21)1-4(20)10(25)16(15)33-18-14(29)8(22)11(26)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6-,7-,8+,9-,10+,11-,12-,13-,14-,15-,16-,17-,18+/m1/s1" 8UZ InChIKey InChI 1.03 NFBWMUNZOXWDAP-BXZIPUBNSA-N 8UZ SMILES_CANONICAL CACTVS 3.385 "NC[C@H]1O[C@H](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](N)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O" 8UZ SMILES CACTVS 3.385 "NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O)[CH](N)[CH](O)[CH]1O" 8UZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)O)N" 8UZ SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(C(O3)CO)O)N)O)O)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 8UZ "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~{R},3~{S},4~{R},6~{S})-4,6-bis(azanyl)-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-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 8UZ "Create component" 2017-03-09 EBI 8UZ "Initial release" 2017-12-13 RCSB #