data_GYT # _chem_comp.id GYT _chem_comp.name "BIS-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYLOXYCARBONYL)-4,7,10-TRIOXA-1,13-TRIDECANEDIAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H50 N4 O17" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-03-26 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 714.713 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GYT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 GYT CBV CBV C 0 1 N N N 32.580 37.548 4.837 3.117 -6.346 -8.958 CBV GYT 1 GYT CBU CBU C 0 1 N N N 34.091 37.381 4.989 2.040 -5.372 -9.306 CBU GYT 2 GYT OBW OBW O 0 1 N N N 34.796 37.104 4.026 0.986 -5.781 -9.779 OBW GYT 3 GYT NBT NBT N 0 1 N N N 34.555 37.566 6.221 2.367 -4.054 -9.046 NBT GYT 4 GYT CBS CBS C 0 1 N N N 35.978 37.434 6.543 1.472 -2.951 -9.309 CBS GYT 5 GYT CBQ CBQ C 0 1 N N N 36.127 36.358 7.613 2.245 -1.689 -9.702 CBQ GYT 6 GYT OBR OBR O 0 1 N N N 35.795 35.082 7.082 2.912 -1.928 -10.943 OBR GYT 7 GYT CBO CBO C 0 1 N N N 37.553 36.333 8.151 1.286 -0.508 -9.879 CBO GYT 8 GYT OBP OBP O 0 1 N N N 37.616 35.440 9.257 2.067 0.674 -10.040 OBP GYT 9 GYT CBL CBL C 0 1 N N N 37.993 37.736 8.577 0.349 -0.366 -8.673 CBL GYT 10 GYT CBM CBM C 0 1 N N N 39.440 37.712 9.059 -0.727 0.692 -8.905 CBM GYT 11 GYT OBN OBN O 0 1 N N N 40.303 37.348 7.983 -1.552 0.754 -7.757 OBN GYT 12 GYT OBK OBK O 0 1 N N N 37.869 38.642 7.474 -0.328 -1.599 -8.406 OBK GYT 13 GYT CBJ CBJ C 0 1 N N N 36.500 38.770 7.071 0.558 -2.681 -8.110 CBJ GYT 14 GYT OBI OBI O 0 1 N N N 35.727 39.026 8.228 1.333 -2.432 -6.939 OBI GYT 15 GYT CAA CAA C 0 1 N N N 35.629 40.344 8.520 0.628 -2.182 -5.792 CAA GYT 16 GYT OAB OAB O 0 1 N N N 36.142 41.171 7.771 -0.596 -2.162 -5.723 OAB GYT 17 GYT NAC NAC N 0 1 N N N 34.947 40.661 9.614 1.498 -1.959 -4.746 NAC GYT 18 GYT CAD CAD C 0 1 N N N 34.746 42.040 10.060 1.071 -1.667 -3.397 CAD GYT 19 GYT CAE CAE C 0 1 N N N 34.498 42.028 11.565 0.903 -0.174 -3.148 CAE GYT 20 GYT CAF CAF C 0 1 N N N 33.122 41.443 11.906 2.188 0.612 -3.381 CAF GYT 21 GYT OAG OAG O 0 1 N N N 33.161 40.966 13.258 1.941 1.985 -3.110 OAG GYT 22 GYT CAH CAH C 0 1 N N N 31.846 40.922 13.816 3.105 2.774 -3.310 CAH GYT 23 GYT CAI CAI C 0 1 N N N 31.475 42.264 14.410 2.773 4.227 -3.030 CAI GYT 24 GYT OAJ OAJ O 0 1 N N N 30.164 42.190 14.966 1.759 4.654 -3.931 OAJ GYT 25 GYT CAK CAK C 0 1 N N N 29.785 43.461 15.498 1.406 6.013 -3.713 CAK GYT 26 GYT CAL CAL C 0 1 N N N 28.833 44.182 14.558 0.326 6.408 -4.701 CAL GYT 27 GYT OAM OAM O 0 1 N N N 27.629 43.425 14.364 -0.803 5.562 -4.517 OAM GYT 28 GYT CAN CAN C 0 1 N N N 27.304 43.396 12.973 -1.859 5.903 -5.405 CAN GYT 29 GYT CAO CAO C 0 1 N N N 26.545 44.660 12.569 -3.032 4.962 -5.156 CAO GYT 30 GYT CAP CAP C 0 1 N N N 25.334 44.317 11.701 -4.214 5.236 -6.076 CAP GYT 31 GYT NAQ NAQ N 0 1 N N N 25.450 42.934 11.220 -3.881 5.074 -7.465 NAQ GYT 32 GYT CAR CAR C 0 1 N N N 24.182 42.226 11.410 -4.002 3.881 -8.154 CAR GYT 33 GYT OAS OAS O 0 1 N N N 23.955 42.006 12.790 -4.403 2.823 -7.682 OAS GYT 34 GYT O1 O1 O 0 1 N N N 24.258 40.996 10.687 -3.607 4.051 -9.452 O1 GYT 35 GYT C1 C1 C 0 1 N N N 23.415 40.005 11.251 -3.682 2.893 -10.281 C1 GYT 36 GYT O5 O5 O 0 1 N N N 22.033 40.353 11.072 -5.004 2.350 -10.323 O5 GYT 37 GYT C5 C5 C 0 1 N N N 21.689 40.521 9.693 -5.973 3.251 -10.869 C5 GYT 38 GYT C6 C6 C 0 1 N N N 20.227 40.956 9.582 -7.328 2.553 -10.786 C6 GYT 39 GYT O6 O6 O 0 1 N N N 20.085 42.278 10.100 -7.582 2.222 -9.434 O6 GYT 40 GYT C4 C4 C 0 1 N N N 21.948 39.234 8.906 -5.611 3.637 -12.308 C4 GYT 41 GYT O4 O4 O 0 1 N N N 21.642 39.436 7.526 -6.493 4.650 -12.786 O4 GYT 42 GYT C3 C3 C 0 1 N N N 23.411 38.828 9.055 -4.180 4.174 -12.397 C3 GYT 43 GYT O3 O3 O 0 1 N N N 23.659 37.588 8.395 -3.813 4.278 -13.774 O3 GYT 44 GYT C2 C2 C 0 1 N N N 23.753 38.706 10.530 -3.206 3.220 -11.700 C2 GYT 45 GYT N2 N2 N 0 1 N N N 25.187 38.445 10.663 -1.864 3.754 -11.690 N2 GYT 46 GYT CAX CAX C 0 1 N N N 25.399 37.279 11.526 -0.799 3.138 -12.322 CAX GYT 47 GYT CAZ CAZ C 0 1 N N N 26.876 37.197 11.909 0.496 3.868 -12.183 CAZ GYT 48 GYT OAY OAY O 0 1 N N N 24.572 37.374 12.675 -0.838 2.091 -12.957 OAY GYT 49 GYT HBV1 1HBV H 0 0 N N N 32.113 37.588 5.832 2.786 -7.090 -8.215 HBV1 GYT 50 GYT HBV2 2HBV H 0 0 N N N 32.367 38.481 4.294 3.451 -6.933 -9.829 HBV2 GYT 51 GYT HBV3 3HBV H 0 0 N N N 32.172 36.695 4.275 4.034 -5.904 -8.537 HBV3 GYT 52 GYT HBT HBT H 0 1 N N N 33.913 37.803 6.950 3.281 -3.852 -8.650 HBT GYT 53 GYT HBS HBS H 0 1 N N N 36.553 37.154 5.648 0.860 -3.264 -10.165 HBS GYT 54 GYT HBQ HBQ H 0 1 N N N 35.438 36.596 8.437 3.022 -1.451 -8.966 HBQ GYT 55 GYT HBJ HBJ H 0 1 N N N 36.432 39.561 6.309 -0.058 -3.562 -7.902 HBJ GYT 56 GYT HBR HBR H 0 1 N N N 35.721 35.141 6.137 2.217 -2.044 -11.608 HBR GYT 57 GYT HBO HBO H 0 1 N N N 38.234 35.989 7.359 0.705 -0.644 -10.800 HBO GYT 58 GYT HBP HBP H 0 1 N N N 37.630 34.544 8.941 2.792 0.445 -10.643 HBP GYT 59 GYT HBL HBL H 0 1 N N N 37.347 38.073 9.401 0.913 -0.058 -7.785 HBL GYT 60 GYT HBM1 1HBM H 0 0 N N N 39.718 38.711 9.427 -1.332 0.423 -9.771 HBM1 GYT 61 GYT HBM2 2HBM H 0 0 N N N 39.540 36.975 9.870 -0.262 1.665 -9.069 HBM2 GYT 62 GYT HBN HBN H 0 1 N N N 39.796 37.267 7.184 -2.447 0.491 -8.034 HBN GYT 63 GYT HAC HAC H 0 1 N N N 34.552 39.922 10.159 2.494 -2.003 -4.933 HAC GYT 64 GYT HAD1 1HAD H 0 0 N N N 35.640 42.639 9.834 1.832 -2.077 -2.725 HAD1 GYT 65 GYT HAD2 2HAD H 0 0 N N N 33.885 42.483 9.539 0.133 -2.203 -3.219 HAD2 GYT 66 GYT HAE1 1HAE H 0 0 N N N 35.273 41.413 12.046 0.122 0.218 -3.812 HAE1 GYT 67 GYT HAE2 2HAE H 0 0 N N N 34.532 43.066 11.929 0.547 0.007 -2.126 HAE2 GYT 68 GYT HAF1 1HAF H 0 0 N N N 32.349 42.220 11.805 2.989 0.269 -2.719 HAF1 GYT 69 GYT HAF2 2HAF H 0 0 N N N 32.879 40.619 11.219 2.520 0.517 -4.420 HAF2 GYT 70 GYT HAH1 1HAH H 0 0 N N N 31.127 40.668 13.023 3.884 2.410 -2.633 HAH1 GYT 71 GYT HAH2 2HAH H 0 0 N N N 31.822 40.162 14.611 3.430 2.649 -4.347 HAH2 GYT 72 GYT HAI1 1HAI H 0 0 N N N 32.194 42.527 15.200 3.649 4.867 -3.173 HAI1 GYT 73 GYT HAI2 2HAI H 0 0 N N N 31.498 43.033 13.623 2.395 4.343 -2.009 HAI2 GYT 74 GYT HAK1 1HAK H 0 0 N N N 29.285 43.309 16.466 1.054 6.112 -2.682 HAK1 GYT 75 GYT HAK2 2HAK H 0 0 N N N 30.690 44.075 15.621 2.300 6.626 -3.858 HAK2 GYT 76 GYT HAL1 1HAL H 0 0 N N N 28.575 45.159 14.992 0.673 6.294 -5.732 HAL1 GYT 77 GYT HAL2 2HAL H 0 0 N N N 29.329 44.308 13.584 0.011 7.442 -4.530 HAL2 GYT 78 GYT HAN1 1HAN H 0 0 N N N 28.233 43.333 12.388 -1.489 5.813 -6.431 HAN1 GYT 79 GYT HAN2 2HAN H 0 0 N N N 26.666 42.522 12.776 -2.147 6.942 -5.219 HAN2 GYT 80 GYT HAO1 1HAO H 0 0 N N N 26.200 45.175 13.477 -3.354 5.064 -4.112 HAO1 GYT 81 GYT HAO2 2HAO H 0 0 N N N 27.221 45.306 11.990 -2.694 3.923 -5.265 HAO2 GYT 82 GYT HAP1 1HAP H 0 0 N N N 24.415 44.422 12.297 -5.028 4.537 -5.860 HAP1 GYT 83 GYT HAP2 2HAP H 0 0 N N N 25.295 45.001 10.841 -4.591 6.254 -5.939 HAP2 GYT 84 GYT HAQ HAQ H 0 1 N N N 26.275 42.534 10.821 -3.534 5.887 -7.971 HAQ GYT 85 GYT H1 H1 H 0 1 N N N 23.574 39.909 12.335 -3.030 2.137 -9.832 H1 GYT 86 GYT H2 H2 H 0 1 N N N 23.172 37.884 10.973 -3.151 2.292 -12.284 H2 GYT 87 GYT H5 H5 H 0 1 N N N 22.324 41.305 9.255 -6.036 4.146 -10.238 H5 GYT 88 GYT H6C1 1H6C H 0 0 N N N 19.919 40.940 8.526 -7.313 1.642 -11.384 H6C1 GYT 89 GYT H6C2 2H6C H 0 0 N N N 19.594 40.266 10.158 -8.111 3.218 -11.148 H6C2 GYT 90 GYT H4 H4 H 0 1 N N N 21.305 38.434 9.302 -5.717 2.771 -12.974 H4 GYT 91 GYT H6 H6 H 0 1 N N N 20.053 42.245 11.049 -6.731 1.969 -9.037 H6 GYT 92 GYT HA HA H 0 1 N N N 20.700 39.481 7.413 -5.995 5.161 -13.442 HA GYT 93 GYT H3 H3 H 0 1 N N N 24.043 39.600 8.591 -4.118 5.186 -11.977 H3 GYT 94 GYT HB HB H 0 1 N N N 23.714 37.733 7.458 -3.701 3.370 -14.095 HB GYT 95 GYT HC HC H 0 1 N N N 25.912 38.981 10.231 -1.694 4.625 -11.195 HC GYT 96 GYT HAZ1 1HAZ H 0 0 N N N 27.491 37.177 10.997 1.273 3.257 -11.696 HAZ1 GYT 97 GYT HAZ2 2HAZ H 0 0 N N N 27.147 38.074 12.515 0.922 4.157 -13.157 HAZ2 GYT 98 GYT HAZ3 3HAZ H 0 0 N N N 27.053 36.280 12.491 0.452 4.800 -11.598 HAZ3 GYT 99 # 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 GYT CBV CBU SING N N 1 GYT CBU OBW DOUB N N 2 GYT CBU NBT SING N N 3 GYT NBT CBS SING N N 4 GYT CBS CBQ SING N N 5 GYT CBQ OBR SING N N 6 GYT CBQ CBO SING N N 7 GYT CBO OBP SING N N 8 GYT CBO CBL SING N N 9 GYT CBL CBM SING N N 10 GYT CBM OBN SING N N 11 GYT CBL OBK SING N N 12 GYT CBS CBJ SING N N 13 GYT OBK CBJ SING N N 14 GYT CBJ OBI SING N N 15 GYT OBI CAA SING N N 16 GYT CAA OAB DOUB N N 17 GYT CAA NAC SING N N 18 GYT NAC CAD SING N N 19 GYT CAD CAE SING N N 20 GYT CAE CAF SING N N 21 GYT CAF OAG SING N N 22 GYT OAG CAH SING N N 23 GYT CAH CAI SING N N 24 GYT CAI OAJ SING N N 25 GYT OAJ CAK SING N N 26 GYT CAK CAL SING N N 27 GYT CAL OAM SING N N 28 GYT OAM CAN SING N N 29 GYT CAN CAO SING N N 30 GYT CAO CAP SING N N 31 GYT CAP NAQ SING N N 32 GYT NAQ CAR SING N N 33 GYT CAR OAS DOUB N N 34 GYT CAR O1 SING N N 35 GYT O1 C1 SING N N 36 GYT C1 O5 SING N N 37 GYT O5 C5 SING N N 38 GYT C5 C6 SING N N 39 GYT C6 O6 SING N N 40 GYT C5 C4 SING N N 41 GYT C4 O4 SING N N 42 GYT C4 C3 SING N N 43 GYT C3 O3 SING N N 44 GYT C1 C2 SING N N 45 GYT C3 C2 SING N N 46 GYT C2 N2 SING N N 47 GYT N2 CAX SING N N 48 GYT CAX CAZ SING N N 49 GYT CAX OAY DOUB N N 50 GYT CBV HBV1 SING N N 51 GYT CBV HBV2 SING N N 52 GYT CBV HBV3 SING N N 53 GYT NBT HBT SING N N 54 GYT CBS HBS SING N N 55 GYT CBQ HBQ SING N N 56 GYT CBJ HBJ SING N N 57 GYT OBR HBR SING N N 58 GYT CBO HBO SING N N 59 GYT OBP HBP SING N N 60 GYT CBL HBL SING N N 61 GYT CBM HBM1 SING N N 62 GYT CBM HBM2 SING N N 63 GYT OBN HBN SING N N 64 GYT NAC HAC SING N N 65 GYT CAD HAD1 SING N N 66 GYT CAD HAD2 SING N N 67 GYT CAE HAE1 SING N N 68 GYT CAE HAE2 SING N N 69 GYT CAF HAF1 SING N N 70 GYT CAF HAF2 SING N N 71 GYT CAH HAH1 SING N N 72 GYT CAH HAH2 SING N N 73 GYT CAI HAI1 SING N N 74 GYT CAI HAI2 SING N N 75 GYT CAK HAK1 SING N N 76 GYT CAK HAK2 SING N N 77 GYT CAL HAL1 SING N N 78 GYT CAL HAL2 SING N N 79 GYT CAN HAN1 SING N N 80 GYT CAN HAN2 SING N N 81 GYT CAO HAO1 SING N N 82 GYT CAO HAO2 SING N N 83 GYT CAP HAP1 SING N N 84 GYT CAP HAP2 SING N N 85 GYT NAQ HAQ SING N N 86 GYT C1 H1 SING N N 87 GYT C2 H2 SING N N 88 GYT C5 H5 SING N N 89 GYT C6 H6C1 SING N N 90 GYT C6 H6C2 SING N N 91 GYT C4 H4 SING N N 92 GYT O6 H6 SING N N 93 GYT O4 HA SING N N 94 GYT C3 H3 SING N N 95 GYT O3 HB SING N N 96 GYT N2 HC SING N N 97 GYT CAZ HAZ1 SING N N 98 GYT CAZ HAZ2 SING N N 99 GYT CAZ HAZ3 SING N N 100 # 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 GYT SMILES ACDLabs 10.04 "O=C(OC1OC(C(O)C(O)C1NC(=O)C)CO)NCCCOCCOCCOCCCNC(=O)OC2OC(CO)C(O)C(O)C2NC(=O)C" GYT SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC(=O)NCCCOCCOCCOCCCNC(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O" GYT SMILES CACTVS 3.341 "CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OC(=O)NCCCOCCOCCOCCCNC(=O)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O" GYT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC(=O)NCCCOCCOCCOCCCNC(=O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)O)O" GYT SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(C(C(OC1OC(=O)NCCCOCCOCCOCCCNC(=O)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CO)O)O" GYT InChI InChI 1.03 ;InChI=1S/C28H50N4O17/c1-15(35)31-19-23(39)21(37)17(13-33)46-25(19)48-27(41)29-5-3-7-43-9-11-45-12-10-44-8-4-6-30-28(42)49-26-20(32-16(2)36)24(40)22(38)18(14-34)47-26/h17-26,33-34,37-40H,3-14H2,1-2H3,(H,29,41)(H,30,42)(H,31,35)(H,32,36)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-/m1/s1 ; GYT InChIKey InChI 1.03 RLNVSMVMMKEUND-VCVUPCPRSA-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 GYT "SYSTEMATIC NAME" ACDLabs 10.04 ;(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (15-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-15-oxo-4,7,10-trioxa-14-azapentadec-1-yl)carbamate (non-preferred name) ; GYT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-[3-[2-[2-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GYT "Create component" 2007-03-26 RCSB GYT "Modify descriptor" 2011-06-04 RCSB #