data_5DP # _chem_comp.id 5DP _chem_comp.name "5-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-{2-[(4-O-alpha-D-idopyranosyl-alpha-D-mannopyranosyl)oxy]ethoxy}ethoxy)ethyl]pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H46 N2 O16" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 654.658 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5DP _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 3CIU _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 5DP C1 C1 C 0 1 N N R -9.434 -14.918 -29.705 4.977 -3.774 -0.176 C1 5DP 1 5DP C2 C2 C 0 1 N N R -9.252 -16.172 -28.818 4.760 -2.984 -1.470 C2 5DP 2 5DP C3 C3 C 0 1 N N S -12.549 -18.178 -29.745 4.786 0.746 0.635 C3 5DP 3 5DP O1 O1 O 0 1 N N N -9.861 -16.497 -31.604 6.128 -1.869 0.766 O1 5DP 4 5DP O2 O2 O 0 1 N N N -9.324 -12.879 -31.823 5.313 -2.679 3.401 O2 5DP 5 5DP O14 O14 O 0 1 N N N -19.245 -19.129 -21.491 -4.029 -1.841 -0.709 O14 5DP 6 5DP C15 C15 C 0 1 N N N -18.655 -18.058 -21.413 -4.290 -0.811 -1.294 C15 5DP 7 5DP C16 C16 C 0 1 N N N -19.405 -16.751 -21.581 -5.661 -0.198 -1.164 C16 5DP 8 5DP C17 C17 C 0 1 N N N -20.762 -16.796 -20.878 -6.523 -1.066 -0.245 C17 5DP 9 5DP C18 C18 C 0 1 N N N -21.892 -16.418 -21.836 -7.914 -0.444 -0.112 C18 5DP 10 5DP C19 C19 C 0 1 N N N -22.563 -15.096 -21.463 -8.776 -1.312 0.807 C19 5DP 11 5DP N2 N2 N 0 1 N N N -21.608 -13.979 -21.487 -10.108 -0.717 0.933 N2 5DP 12 5DP C23 C23 C 0 1 N N N -20.975 -13.415 -22.521 -11.117 -1.016 0.106 C23 5DP 13 5DP O15 O15 O 0 1 N N N -21.135 -13.811 -23.736 -11.057 -1.794 -0.822 O15 5DP 14 5DP C22 C22 C 0 1 N N N -20.126 -12.363 -22.193 -12.345 -0.231 0.513 C22 5DP 15 5DP C21 C21 C 0 1 N N N -20.236 -12.256 -20.815 -11.865 0.583 1.732 C21 5DP 16 5DP C20 C20 C 0 1 N N N -21.139 -13.252 -20.470 -10.418 0.168 1.889 C20 5DP 17 5DP O16 O16 O 0 1 N N N -21.491 -13.457 -19.252 -9.660 0.574 2.743 O16 5DP 18 5DP N1 N1 N 0 1 N N N -17.339 -17.960 -21.188 -3.356 -0.215 -2.060 N1 5DP 19 5DP C14 C14 C 0 1 N N N -16.384 -19.048 -20.988 -2.023 -0.811 -2.187 C14 5DP 20 5DP C13 C13 C 0 1 N N N -15.095 -18.664 -21.718 -1.162 0.057 -3.106 C13 5DP 21 5DP O13 O13 O 0 1 N N N -15.324 -18.450 -23.114 -0.949 1.332 -2.496 O13 5DP 22 5DP C12 C12 C 0 1 N N N -15.571 -19.652 -23.847 -0.152 2.224 -3.277 C12 5DP 23 5DP C11 C11 C 0 1 N N N -16.658 -19.394 -24.893 0.009 3.550 -2.530 C11 5DP 24 5DP O12 O12 O 0 1 N N N -17.145 -20.603 -25.492 0.751 3.333 -1.328 O12 5DP 25 5DP C10 C10 C 0 1 N N N -16.277 -21.155 -26.490 0.959 4.515 -0.552 C10 5DP 26 5DP C9 C9 C 0 1 N N N -16.678 -20.717 -27.901 1.759 4.166 0.704 C9 5DP 27 5DP O11 O11 O 0 1 N N N -16.292 -19.362 -28.165 3.066 3.726 0.329 O11 5DP 28 5DP C6 C6 C 0 1 N N S -14.896 -19.200 -28.447 3.900 3.373 1.435 C6 5DP 29 5DP C5 C5 C 0 1 N N S -14.455 -17.769 -28.127 5.334 3.160 0.945 C5 5DP 30 5DP O10 O10 O 0 1 N N N -14.770 -17.421 -26.772 6.179 2.859 2.057 O10 5DP 31 5DP C4 C4 C 0 1 N N R -12.955 -17.615 -28.379 5.358 1.992 -0.047 C4 5DP 32 5DP O9 O9 O 0 1 N N N -12.202 -18.266 -27.346 6.704 1.739 -0.454 O9 5DP 33 5DP C7 C7 C 0 1 N N R -13.791 -18.599 -30.547 3.372 1.053 1.137 C7 5DP 34 5DP C8 C8 C 0 1 N N N -13.456 -19.190 -31.918 2.816 -0.169 1.872 C8 5DP 35 5DP O7 O7 O 0 1 N N N -12.867 -20.492 -31.781 1.463 0.083 2.257 O7 5DP 36 5DP O6 O6 O 0 1 N N N -14.604 -19.535 -29.816 3.417 2.167 2.030 O6 5DP 37 5DP O8 O8 O 0 1 N N N -11.803 -17.165 -30.434 4.736 -0.331 -0.303 O8 5DP 38 5DP C29 C29 C 0 1 N N R -10.424 -17.471 -30.715 5.955 -1.069 -0.406 C29 5DP 39 5DP C30 C30 C 0 1 N N R -9.944 -15.134 -31.153 5.067 -2.798 0.999 C30 5DP 40 5DP C31 C31 C 0 1 N N N -9.228 -14.263 -32.185 5.345 -3.575 2.288 C31 5DP 41 5DP O3 O3 O 0 1 N N N -8.209 -14.159 -29.699 6.192 -4.521 -0.271 O3 5DP 42 5DP O4 O4 O 0 1 N N N -10.045 -16.028 -27.627 3.514 -2.289 -1.402 O4 5DP 43 5DP C28 C28 C 0 1 N N S -9.560 -17.538 -29.450 5.901 -1.976 -1.638 C28 5DP 44 5DP O5 O5 O 0 1 N N N -8.335 -18.224 -29.751 7.140 -2.675 -1.771 O5 5DP 45 5DP H1 H1 H 0 1 N N N -10.265 -14.367 -29.241 4.141 -4.456 -0.021 H1 5DP 46 5DP H2 H2 H 0 1 N N N -8.170 -16.199 -28.623 4.750 -3.669 -2.318 H2 5DP 47 5DP H3 H3 H 0 1 N N N -11.928 -19.077 -29.621 5.419 0.468 1.477 H3 5DP 48 5DP HO2 HO2 H 0 1 N N N -9.345 -12.800 -30.877 5.481 -3.104 4.253 HO2 5DP 49 5DP H16 H16 H 0 1 N N N -18.805 -15.938 -21.146 -5.573 0.802 -0.741 H16 5DP 50 5DP H16A H16A H 0 0 N N N -19.574 -16.582 -22.655 -6.127 -0.137 -2.147 H16A 5DP 51 5DP H17 H17 H 0 1 N N N -20.937 -17.816 -20.505 -6.611 -2.067 -0.668 H17 5DP 52 5DP H17A H17A H 0 0 N N N -20.750 -16.074 -20.048 -6.057 -1.128 0.739 H17A 5DP 53 5DP H18 H18 H 0 1 N N N -21.472 -16.321 -22.848 -7.826 0.556 0.310 H18 5DP 54 5DP H18A H18A H 0 0 N N N -22.656 -17.208 -21.781 -8.380 -0.383 -1.096 H18A 5DP 55 5DP H19 H19 H 0 1 N N N -23.366 -14.890 -22.186 -8.864 -2.313 0.384 H19 5DP 56 5DP H19A H19A H 0 0 N N N -22.962 -15.187 -20.442 -8.310 -1.373 1.790 H19A 5DP 57 5DP H22 H22 H 0 1 N N N -19.090 -12.576 -22.496 -12.660 0.433 -0.292 H22 5DP 58 5DP H22A H22A H 0 0 N N N -20.395 -11.430 -22.709 -13.154 -0.904 0.796 H22A 5DP 59 5DP H21 H21 H 0 1 N N N -19.264 -12.410 -20.323 -11.941 1.652 1.534 H21 5DP 60 5DP H21A H21A H 0 0 N N N -20.570 -11.257 -20.496 -12.436 0.316 2.621 H21A 5DP 61 5DP HN1 HN1 H 0 1 N N N -16.965 -17.033 -21.153 -3.565 0.609 -2.528 HN1 5DP 62 5DP H14 H14 H 0 1 N N N -16.186 -19.186 -19.915 -1.558 -0.872 -1.203 H14 5DP 63 5DP H14A H14A H 0 0 N N N -16.785 -19.994 -21.381 -2.111 -1.812 -2.610 H14A 5DP 64 5DP H13 H13 H 0 1 N N N -14.702 -17.736 -21.278 -0.201 -0.431 -3.271 H13 5DP 65 5DP H13A H13A H 0 0 N N N -14.377 -19.490 -21.609 -1.670 0.191 -4.061 H13A 5DP 66 5DP H12 H12 H 0 1 N N N -14.646 -19.972 -24.349 0.830 1.781 -3.446 H12 5DP 67 5DP H12A H12A H 0 0 N N N -15.904 -20.441 -23.157 -0.639 2.404 -4.235 H12A 5DP 68 5DP H11 H11 H 0 1 N N N -17.500 -18.886 -24.401 0.541 4.261 -3.163 H11 5DP 69 5DP H11A H11A H 0 0 N N N -16.216 -18.779 -25.691 -0.975 3.950 -2.283 H11A 5DP 70 5DP H10 H10 H 0 1 N N N -15.251 -20.812 -26.293 1.510 5.246 -1.143 H10 5DP 71 5DP H10A H10A H 0 0 N N N -16.350 -22.251 -26.438 -0.005 4.935 -0.264 H10A 5DP 72 5DP H9 H9 H 0 1 N N N -16.181 -21.374 -28.630 1.841 5.048 1.339 H9 5DP 73 5DP H9A H9A H 0 1 N N N -17.773 -20.786 -27.985 1.250 3.372 1.250 H9A 5DP 74 5DP H6 H6 H 0 1 N N N -14.329 -19.891 -27.807 3.883 4.175 2.173 H6 5DP 75 5DP H5 H5 H 0 1 N N N -15.004 -17.083 -28.789 5.689 4.065 0.452 H5 5DP 76 5DP HO10 HO10 H 0 0 N N N -14.840 -18.211 -26.250 6.208 3.554 2.728 HO10 5DP 77 5DP H4 H4 H 0 1 N N N -12.732 -16.538 -28.371 4.753 2.242 -0.919 H4 5DP 78 5DP HO9 HO9 H 0 1 N N N -11.312 -18.410 -27.645 7.130 2.487 -0.894 HO9 5DP 79 5DP H7 H7 H 0 1 N N N -14.355 -17.669 -30.710 2.729 1.291 0.290 H7 5DP 80 5DP H8 H8 H 0 1 N N N -14.381 -19.275 -32.508 2.851 -1.036 1.213 H8 5DP 81 5DP H8A H8A H 0 1 N N N -12.737 -18.528 -32.422 3.417 -0.363 2.760 H8A 5DP 82 5DP HO7 HO7 H 0 1 N N N -12.737 -20.873 -32.641 1.046 -0.650 2.729 HO7 5DP 83 5DP H29 H29 H 0 1 N N N -10.422 -18.466 -31.184 6.792 -0.377 -0.500 H29 5DP 84 5DP H30 H30 H 0 1 N N N -11.002 -14.839 -31.085 4.126 -2.258 1.096 H30 5DP 85 5DP H31 H31 H 0 1 N N N -9.695 -14.412 -33.170 6.327 -4.043 2.226 H31 5DP 86 5DP H31A H31A H 0 0 N N N -8.167 -14.550 -32.221 4.583 -4.344 2.419 H31A 5DP 87 5DP HO3 HO3 H 0 1 N N N -7.935 -13.992 -30.593 6.207 -5.157 -0.999 HO3 5DP 88 5DP HO4 HO4 H 0 1 N N N -9.474 -15.996 -26.868 3.311 -1.766 -2.190 HO4 5DP 89 5DP H28 H28 H 0 1 N N N -10.150 -18.086 -28.700 5.725 -1.371 -2.528 H28 5DP 90 5DP HO5 HO5 H 0 1 N N N -8.278 -18.376 -30.687 7.908 -2.097 -1.881 HO5 5DP 91 # 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 5DP C1 C2 SING N N 1 5DP C1 C30 SING N N 2 5DP C1 O3 SING N N 3 5DP C2 O4 SING N N 4 5DP C2 C28 SING N N 5 5DP C3 C4 SING N N 6 5DP C3 C7 SING N N 7 5DP C3 O8 SING N N 8 5DP O1 C29 SING N N 9 5DP O1 C30 SING N N 10 5DP O2 C31 SING N N 11 5DP O14 C15 DOUB N N 12 5DP C15 C16 SING N N 13 5DP C15 N1 SING N N 14 5DP C16 C17 SING N N 15 5DP C17 C18 SING N N 16 5DP C18 C19 SING N N 17 5DP C19 N2 SING N N 18 5DP N2 C23 SING N N 19 5DP N2 C20 SING N N 20 5DP C23 O15 DOUB N N 21 5DP C23 C22 SING N N 22 5DP C22 C21 SING N N 23 5DP C21 C20 SING N N 24 5DP C20 O16 DOUB N N 25 5DP N1 C14 SING N N 26 5DP C14 C13 SING N N 27 5DP C13 O13 SING N N 28 5DP O13 C12 SING N N 29 5DP C12 C11 SING N N 30 5DP C11 O12 SING N N 31 5DP O12 C10 SING N N 32 5DP C10 C9 SING N N 33 5DP C9 O11 SING N N 34 5DP O11 C6 SING N N 35 5DP C6 C5 SING N N 36 5DP C6 O6 SING N N 37 5DP C5 O10 SING N N 38 5DP C5 C4 SING N N 39 5DP C4 O9 SING N N 40 5DP C7 C8 SING N N 41 5DP C7 O6 SING N N 42 5DP C8 O7 SING N N 43 5DP O8 C29 SING N N 44 5DP C29 C28 SING N N 45 5DP C30 C31 SING N N 46 5DP C28 O5 SING N N 47 5DP C1 H1 SING N N 48 5DP C2 H2 SING N N 49 5DP C3 H3 SING N N 50 5DP O2 HO2 SING N N 51 5DP C16 H16 SING N N 52 5DP C16 H16A SING N N 53 5DP C17 H17 SING N N 54 5DP C17 H17A SING N N 55 5DP C18 H18 SING N N 56 5DP C18 H18A SING N N 57 5DP C19 H19 SING N N 58 5DP C19 H19A SING N N 59 5DP C22 H22 SING N N 60 5DP C22 H22A SING N N 61 5DP C21 H21 SING N N 62 5DP C21 H21A SING N N 63 5DP N1 HN1 SING N N 64 5DP C14 H14 SING N N 65 5DP C14 H14A SING N N 66 5DP C13 H13 SING N N 67 5DP C13 H13A SING N N 68 5DP C12 H12 SING N N 69 5DP C12 H12A SING N N 70 5DP C11 H11 SING N N 71 5DP C11 H11A SING N N 72 5DP C10 H10 SING N N 73 5DP C10 H10A SING N N 74 5DP C9 H9 SING N N 75 5DP C9 H9A SING N N 76 5DP C6 H6 SING N N 77 5DP C5 H5 SING N N 78 5DP O10 HO10 SING N N 79 5DP C4 H4 SING N N 80 5DP O9 HO9 SING N N 81 5DP C7 H7 SING N N 82 5DP C8 H8 SING N N 83 5DP C8 H8A SING N N 84 5DP O7 HO7 SING N N 85 5DP C29 H29 SING N N 86 5DP C30 H30 SING N N 87 5DP C31 H31 SING N N 88 5DP C31 H31A SING N N 89 5DP O3 HO3 SING N N 90 5DP O4 HO4 SING N N 91 5DP C28 H28 SING N N 92 5DP O5 HO5 SING N N 93 # 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 5DP SMILES ACDLabs 10.04 "O=C1N(C(=O)CC1)CCCCC(=O)NCCOCCOCCOC3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO" 5DP SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OCCOCCOCCNC(=O)CCCCN3C(=O)CCC3=O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@H]1O" 5DP SMILES CACTVS 3.341 "OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCOCCOCCNC(=O)CCCCN3C(=O)CCC3=O)O[CH]2CO)[CH](O)[CH](O)[CH]1O" 5DP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CC(=O)N(C1=O)CCCCC(=O)NCCOCCOCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O)O)O" 5DP SMILES "OpenEye OEToolkits" 1.5.0 "C1CC(=O)N(C1=O)CCCCC(=O)NCCOCCOCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O" 5DP InChI InChI 1.03 "InChI=1S/C27H46N2O16/c30-13-15-20(35)21(36)23(38)27(43-15)45-25-16(14-31)44-26(24(39)22(25)37)42-12-11-41-10-9-40-8-6-28-17(32)3-1-2-7-29-18(33)4-5-19(29)34/h15-16,20-27,30-31,35-39H,1-14H2,(H,28,32)/t15-,16-,20+,21-,22-,23+,24+,25-,26+,27-/m1/s1" 5DP InChIKey InChI 1.03 GIIWJKKPIBKANP-SLHLUNFVSA-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 5DP "SYSTEMATIC NAME" ACDLabs 10.04 "5-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-{2-[(4-O-alpha-D-idopyranosyl-alpha-D-mannopyranosyl)oxy]ethoxy}ethoxy)ethyl]pentanamide" 5DP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[2-[2-[2-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxyethoxy]ethoxy]ethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5DP "Create component" 2008-03-13 RCSB 5DP "Modify descriptor" 2011-06-04 RCSB #