data_6Y2 # _chem_comp.id 6Y2 _chem_comp.name "~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H31 N3 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-21 _chem_comp.pdbx_modified_date 2016-09-09 _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 545.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6Y2 _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 5KXE _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 6Y2 CAB C1 C 0 1 Y N N 35.384 89.370 62.649 -4.143 0.581 0.211 CAB 6Y2 1 6Y2 CAC C2 C 0 1 Y N N 34.115 89.416 63.253 -5.341 1.078 0.705 CAC 6Y2 2 6Y2 CAD C3 C 0 1 Y N N 32.999 88.880 62.603 -6.445 0.254 0.794 CAD 6Y2 3 6Y2 CAE C4 C 0 1 Y N N 33.146 88.280 61.340 -6.358 -1.066 0.392 CAE 6Y2 4 6Y2 CAF C5 C 0 1 Y N N 34.410 88.234 60.733 -5.166 -1.564 -0.100 CAF 6Y2 5 6Y2 CAG C6 C 0 1 Y N N 35.511 88.767 61.376 -4.060 -0.742 -0.197 CAG 6Y2 6 6Y2 CAL C7 C 0 1 N N S 37.588 90.331 62.620 -1.856 0.811 -0.395 CAL 6Y2 7 6Y2 CAO C8 C 0 1 N N R 38.510 91.151 63.494 -0.785 1.895 -0.536 CAO 6Y2 8 6Y2 CAW C9 C 0 1 N N S 40.383 90.243 62.175 0.933 0.149 -0.060 CAW 6Y2 9 6Y2 CBA C10 C 0 1 N N R 39.422 89.313 61.493 -0.205 -0.868 0.062 CBA 6Y2 10 6Y2 CBK C11 C 0 1 N N N 43.617 86.644 59.314 2.861 -4.515 -1.674 CBK 6Y2 11 6Y2 CBG C12 C 0 1 N N N 43.490 88.156 59.124 3.292 -3.081 -1.503 CBG 6Y2 12 6Y2 OBH O1 O 0 1 N N N 43.239 88.646 58.006 3.053 -2.269 -2.371 OBH 6Y2 13 6Y2 N2 N1 N 0 1 N N N 43.607 88.862 60.258 3.942 -2.702 -0.385 N2 6Y2 14 6Y2 C2 C13 C 0 1 N N R 43.470 90.320 60.270 4.360 -1.308 -0.219 C2 6Y2 15 6Y2 C3 C14 C 0 1 N N R 44.876 90.935 60.372 5.553 -1.243 0.740 C3 6Y2 16 6Y2 O3 O2 O 0 1 N N N 45.544 90.654 59.160 6.663 -1.941 0.170 O3 6Y2 17 6Y2 C4 C15 C 0 1 N N R 44.764 92.439 60.610 5.932 0.224 0.967 C4 6Y2 18 6Y2 O4 O3 O 0 1 N N N 44.134 93.061 59.469 6.350 0.806 -0.270 O4 6Y2 19 6Y2 C5 C16 C 0 1 N N R 43.904 92.691 61.880 4.714 0.980 1.503 C5 6Y2 20 6Y2 C6 C17 C 0 1 N N N 43.850 94.156 62.141 5.067 2.459 1.675 C6 6Y2 21 6Y2 O6 O4 O 0 1 N N N 43.075 94.273 63.339 3.970 3.143 2.284 O6 6Y2 22 6Y2 O5 O5 O 0 1 N N N 42.557 92.182 61.640 3.632 0.854 0.578 O5 6Y2 23 6Y2 C1 C18 C 0 1 N N S 42.613 90.745 61.470 3.203 -0.492 0.363 C1 6Y2 24 6Y2 O1 O6 O 0 1 N N N 41.334 90.470 61.138 2.106 -0.502 -0.552 O1 6Y2 25 6Y2 OBB O7 O 0 1 N N N 38.250 89.109 62.289 -1.392 -0.202 0.500 OBB 6Y2 26 6Y2 CBE C19 C 0 1 N N N 40.187 87.980 61.373 0.180 -1.944 1.079 CBE 6Y2 27 6Y2 OBF O8 O 0 1 N N N 39.316 86.945 60.997 -0.825 -2.960 1.101 OBF 6Y2 28 6Y2 CAS C20 C 0 1 N N R 39.707 91.509 62.648 0.515 1.256 -1.034 CAS 6Y2 29 6Y2 OAT O9 O 0 1 N N N 40.625 92.297 63.425 1.542 2.248 -1.099 OAT 6Y2 30 6Y2 NAP N2 N 0 1 N N N 37.843 92.381 63.920 -1.233 2.905 -1.498 NAP 6Y2 31 6Y2 CBI C21 C 0 1 N N N 37.368 92.564 65.173 -2.022 3.919 -1.091 CBI 6Y2 32 6Y2 OBJ O10 O 0 1 N N N 37.399 91.730 66.064 -2.360 3.997 0.071 OBJ 6Y2 33 6Y2 CBL C22 C 0 1 N N N 36.735 93.914 65.467 -2.484 4.958 -2.081 CBL 6Y2 34 6Y2 OAA O11 O 0 1 N N N 36.437 89.925 63.358 -3.055 1.390 0.123 OAA 6Y2 35 6Y2 NAH N3 N 1 1 N N N 32.094 87.745 60.704 -7.543 -1.948 0.489 NAH 6Y2 36 6Y2 OAJ O12 O 0 1 N N N 32.327 86.624 59.790 -7.468 -3.111 0.135 OAJ 6Y2 37 6Y2 OAI O13 O -1 1 N N N 30.738 88.286 60.945 -8.594 -1.510 0.923 OAI 6Y2 38 6Y2 H1 H1 H 0 1 N N N 34.001 89.869 64.227 -5.409 2.109 1.020 H1 6Y2 39 6Y2 H2 H2 H 0 1 N N N 32.026 88.927 63.070 -7.378 0.640 1.178 H2 6Y2 40 6Y2 H3 H3 H 0 1 N N N 34.523 87.780 59.759 -5.100 -2.596 -0.412 H3 6Y2 41 6Y2 H4 H4 H 0 1 N N N 36.480 88.723 60.901 -3.129 -1.132 -0.581 H4 6Y2 42 6Y2 H5 H5 H 0 1 N N N 37.312 90.898 61.719 -2.057 0.370 -1.371 H5 6Y2 43 6Y2 H6 H6 H 0 1 N N N 38.828 90.559 64.365 -0.613 2.365 0.432 H6 6Y2 44 6Y2 H7 H7 H 0 1 N N N 40.851 89.733 63.030 1.140 0.583 0.917 H7 6Y2 45 6Y2 H8 H8 H 0 1 N N N 39.168 89.690 60.491 -0.385 -1.331 -0.908 H8 6Y2 46 6Y2 H9 H9 H 0 1 N N N 43.456 86.138 58.351 3.160 -5.092 -0.799 H9 6Y2 47 6Y2 H10 H10 H 0 1 N N N 44.623 86.405 59.689 1.777 -4.559 -1.785 H10 6Y2 48 6Y2 H11 H11 H 0 1 N N N 42.864 86.301 60.039 3.334 -4.933 -2.563 H11 6Y2 49 6Y2 H12 H12 H 0 1 N N N 43.792 88.382 61.115 4.133 -3.352 0.309 H12 6Y2 50 6Y2 H13 H13 H 0 1 N N N 42.991 90.664 59.342 4.648 -0.896 -1.186 H13 6Y2 51 6Y2 H14 H14 H 0 1 N N N 45.404 90.476 61.221 5.282 -1.701 1.691 H14 6Y2 52 6Y2 H15 H15 H 0 1 N N N 46.420 91.021 59.188 7.455 -1.940 0.725 H15 6Y2 53 6Y2 H16 H16 H 0 1 N N N 45.769 92.858 60.770 6.745 0.282 1.691 H16 6Y2 54 6Y2 H17 H17 H 0 1 N N N 44.064 93.997 59.616 6.605 1.736 -0.200 H17 6Y2 55 6Y2 H18 H18 H 0 1 N N N 44.363 92.173 62.735 4.421 0.562 2.466 H18 6Y2 56 6Y2 H19 H19 H 0 1 N N N 44.861 94.563 62.290 5.949 2.550 2.309 H19 6Y2 57 6Y2 H20 H20 H 0 1 N N N 43.362 94.683 61.308 5.274 2.900 0.700 H20 6Y2 58 6Y2 H21 H21 H 0 1 N N N 42.993 95.189 63.576 4.124 4.087 2.424 H21 6Y2 59 6Y2 H22 H22 H 0 1 N N N 42.949 90.236 62.385 2.890 -0.930 1.311 H22 6Y2 60 6Y2 H23 H23 H 0 1 N N N 40.642 87.735 62.344 1.136 -2.385 0.796 H23 6Y2 61 6Y2 H24 H24 H 0 1 N N N 40.976 88.083 60.614 0.266 -1.496 2.068 H24 6Y2 62 6Y2 H25 H25 H 0 1 N N N 39.802 86.131 60.927 -0.646 -3.677 1.725 H25 6Y2 63 6Y2 H26 H26 H 0 1 N N N 39.368 92.082 61.772 0.357 0.829 -2.025 H26 6Y2 64 6Y2 H27 H27 H 0 1 N N N 40.192 93.090 63.718 1.344 2.980 -1.698 H27 6Y2 65 6Y2 H28 H28 H 0 1 N N N 37.733 93.120 63.255 -0.963 2.843 -2.427 H28 6Y2 66 6Y2 H29 H29 H 0 1 N N N 36.378 93.933 66.507 -3.428 4.643 -2.524 H29 6Y2 67 6Y2 H30 H30 H 0 1 N N N 37.482 94.709 65.321 -2.622 5.911 -1.570 H30 6Y2 68 6Y2 H31 H31 H 0 1 N N N 35.887 94.077 64.786 -1.735 5.072 -2.865 H31 6Y2 69 # 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 6Y2 OBH CBG DOUB N N 1 6Y2 CBG CBK SING N N 2 6Y2 CBG N2 SING N N 3 6Y2 O3 C3 SING N N 4 6Y2 O4 C4 SING N N 5 6Y2 OAJ NAH DOUB N N 6 6Y2 N2 C2 SING N N 7 6Y2 C2 C3 SING N N 8 6Y2 C2 C1 SING N N 9 6Y2 C3 C4 SING N N 10 6Y2 C4 C5 SING N N 11 6Y2 NAH OAI SING N N 12 6Y2 NAH CAE SING N N 13 6Y2 CAF CAE DOUB Y N 14 6Y2 CAF CAG SING Y N 15 6Y2 OBF CBE SING N N 16 6Y2 O1 C1 SING N N 17 6Y2 O1 CAW SING N N 18 6Y2 CAE CAD SING Y N 19 6Y2 CBE CBA SING N N 20 6Y2 CAG CAB DOUB Y N 21 6Y2 C1 O5 SING N N 22 6Y2 CBA CAW SING N N 23 6Y2 CBA OBB SING N N 24 6Y2 O5 C5 SING N N 25 6Y2 C5 C6 SING N N 26 6Y2 C6 O6 SING N N 27 6Y2 CAW CAS SING N N 28 6Y2 OBB CAL SING N N 29 6Y2 CAD CAC DOUB Y N 30 6Y2 CAL OAA SING N N 31 6Y2 CAL CAO SING N N 32 6Y2 CAS OAT SING N N 33 6Y2 CAS CAO SING N N 34 6Y2 CAB CAC SING Y N 35 6Y2 CAB OAA SING N N 36 6Y2 CAO NAP SING N N 37 6Y2 NAP CBI SING N N 38 6Y2 CBI CBL SING N N 39 6Y2 CBI OBJ DOUB N N 40 6Y2 CAC H1 SING N N 41 6Y2 CAD H2 SING N N 42 6Y2 CAF H3 SING N N 43 6Y2 CAG H4 SING N N 44 6Y2 CAL H5 SING N N 45 6Y2 CAO H6 SING N N 46 6Y2 CAW H7 SING N N 47 6Y2 CBA H8 SING N N 48 6Y2 CBK H9 SING N N 49 6Y2 CBK H10 SING N N 50 6Y2 CBK H11 SING N N 51 6Y2 N2 H12 SING N N 52 6Y2 C2 H13 SING N N 53 6Y2 C3 H14 SING N N 54 6Y2 O3 H15 SING N N 55 6Y2 C4 H16 SING N N 56 6Y2 O4 H17 SING N N 57 6Y2 C5 H18 SING N N 58 6Y2 C6 H19 SING N N 59 6Y2 C6 H20 SING N N 60 6Y2 O6 H21 SING N N 61 6Y2 C1 H22 SING N N 62 6Y2 CBE H23 SING N N 63 6Y2 CBE H24 SING N N 64 6Y2 OBF H25 SING N N 65 6Y2 CAS H26 SING N N 66 6Y2 OAT H27 SING N N 67 6Y2 NAP H28 SING N N 68 6Y2 CBL H29 SING N N 69 6Y2 CBL H30 SING N N 70 6Y2 CBL H31 SING N N 71 # 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 6Y2 InChI InChI 1.03 "InChI=1S/C22H31N3O13/c1-9(28)23-15-18(31)17(30)13(7-26)36-22(15)38-20-14(8-27)37-21(16(19(20)32)24-10(2)29)35-12-5-3-11(4-6-12)25(33)34/h3-6,13-22,26-27,30-32H,7-8H2,1-2H3,(H,23,28)(H,24,29)/t13-,14-,15-,16-,17+,18-,19-,20-,21-,22+/m1/s1" 6Y2 InChIKey InChI 1.03 HWBFEVWOQMUQIE-BFKOZBEUSA-N 6Y2 SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)Oc3ccc(cc3)[N+]([O-])=O" 6Y2 SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O)[CH](NC(C)=O)[CH](O[CH]2CO)Oc3ccc(cc3)[N+]([O-])=O" 6Y2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)Oc3ccc(cc3)[N+](=O)[O-])CO)CO)O)O" 6Y2 SMILES "OpenEye OEToolkits" 2.0.5 "CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)Oc3ccc(cc3)[N+](=O)[O-])CO)CO)O)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 6Y2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6Y2 "Create component" 2016-07-21 RCSB 6Y2 "Initial release" 2016-09-14 RCSB #