data_68F # _chem_comp.id 68F _chem_comp.name "(2S,3S,4R,5S,2'S,3'S,4'R,5'S)-2,2'-(butane-1,4-diyl)bis(5-methylpyrrolidine-3,4-diol)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H28 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-17 _chem_comp.pdbx_modified_date 2016-02-26 _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 288.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 68F _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 5I5R _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 68F OAG O1 O 0 1 N N N -8.912 -38.294 4.048 5.034 1.893 1.037 OAG 68F 1 68F CAC C1 C 0 1 N N S -8.122 -39.055 5.001 4.292 0.672 1.033 CAC 68F 2 68F CAB C2 C 0 1 N N R -6.712 -39.474 4.546 5.192 -0.501 0.581 CAB 68F 3 68F OAH O2 O 0 1 N N N -6.720 -39.982 3.192 6.300 -0.023 -0.184 OAH 68F 4 68F CAA C3 C 0 1 N N S -6.465 -40.586 5.596 4.240 -1.347 -0.303 CAA 68F 5 68F CAI C4 C 0 1 N N N -5.206 -41.395 5.302 5.037 -2.191 -1.300 CAI 68F 6 68F NAE N1 N 0 1 N N N -7.704 -41.383 5.506 3.431 -0.321 -1.009 NAE 68F 7 68F CAD C5 C 0 1 N N S -8.811 -40.451 5.196 3.161 0.737 -0.011 CAD 68F 8 68F CAF C6 C 0 1 N N N -9.765 -40.289 6.407 1.812 0.484 0.665 CAF 68F 9 68F CAJ C7 C 0 1 N N N -10.734 -41.473 6.442 0.687 0.674 -0.354 CAJ 68F 10 68F CAK C8 C 0 1 N N N -11.773 -41.315 7.590 -0.661 0.421 0.322 CAK 68F 11 68F CAL C9 C 0 1 N N N -12.126 -42.711 8.189 -1.787 0.611 -0.697 CAL 68F 12 68F CAM C10 C 0 1 N N S -13.434 -42.637 9.019 -3.135 0.358 -0.021 CAM 68F 13 68F NAQ N2 N 0 1 N N N -13.615 -43.843 9.838 -3.256 -1.062 0.373 NAQ 68F 14 68F CAP C11 C 0 1 N N S -14.607 -44.637 9.084 -4.651 -1.491 0.165 CAP 68F 15 68F CAR C12 C 0 1 N N N -15.254 -45.765 9.921 -5.269 -1.917 1.498 CAR 68F 16 68F CAO C13 C 0 1 N N R -15.635 -43.581 8.625 -5.420 -0.282 -0.408 CAO 68F 17 68F OAS O3 O 0 1 N N N -16.437 -43.021 9.701 -6.095 0.427 0.633 OAS 68F 18 68F CAN C14 C 0 1 N N S -14.726 -42.503 8.139 -4.293 0.589 -1.023 CAN 68F 19 68F OAT O4 O 0 1 N N N -15.420 -41.243 8.331 -4.673 1.967 -1.058 OAT 68F 20 68F H1 H1 H 0 1 N N N -9.758 -38.090 4.429 5.760 1.910 1.675 H1 68F 21 68F H2 H2 H 0 1 N N N -8.063 -38.537 5.970 3.882 0.476 2.023 H2 68F 22 68F H3 H3 H 0 1 N N N -5.997 -38.649 4.677 5.534 -1.078 1.440 H3 68F 23 68F H4 H4 H 0 1 N N N -5.838 -40.231 2.942 6.896 -0.720 -0.491 H4 68F 24 68F H5 H5 H 0 1 N N N -6.381 -40.128 6.593 3.604 -1.981 0.314 H5 68F 25 68F H6 H6 H 0 1 N N N -5.078 -42.168 6.074 5.703 -2.861 -0.757 H6 68F 26 68F H7 H7 H 0 1 N N N -5.300 -41.874 4.316 4.350 -2.776 -1.911 H7 68F 27 68F H8 H8 H 0 1 N N N -4.332 -40.727 5.303 5.626 -1.535 -1.942 H8 68F 28 68F H9 H9 H 0 1 N N N -7.878 -41.843 6.377 2.571 -0.716 -1.358 H9 68F 29 68F H11 H11 H 0 1 N N N -9.363 -40.746 4.292 3.159 1.713 -0.496 H11 68F 30 68F H12 H12 H 0 1 N N N -9.179 -40.265 7.337 1.785 -0.535 1.051 H12 68F 31 68F H13 H13 H 0 1 N N N -10.332 -39.352 6.307 1.681 1.188 1.487 H13 68F 32 68F H14 H14 H 0 1 N N N -11.267 -41.530 5.481 0.715 1.693 -0.740 H14 68F 33 68F H15 H15 H 0 1 N N N -10.163 -42.400 6.600 0.819 -0.030 -1.176 H15 68F 34 68F H16 H16 H 0 1 N N N -11.349 -40.677 8.379 -0.689 -0.598 0.708 H16 68F 35 68F H17 H17 H 0 1 N N N -12.686 -40.848 7.192 -0.793 1.125 1.144 H17 68F 36 68F H18 H18 H 0 1 N N N -12.259 -43.432 7.369 -1.759 1.630 -1.083 H18 68F 37 68F H19 H19 H 0 1 N N N -11.304 -43.043 8.840 -1.655 -0.093 -1.519 H19 68F 38 68F H20 H20 H 0 1 N N N -13.376 -41.756 9.676 -3.250 1.004 0.850 H20 68F 39 68F H21 H21 H 0 1 N N N -12.754 -44.343 9.930 -2.617 -1.639 -0.154 H21 68F 40 68F H23 H23 H 0 1 N N N -14.132 -45.081 8.197 -4.682 -2.321 -0.540 H23 68F 41 68F H24 H24 H 0 1 N N N -14.482 -46.488 10.222 -5.227 -1.084 2.201 H24 68F 42 68F H25 H25 H 0 1 N N N -15.721 -45.334 10.818 -6.307 -2.208 1.341 H25 68F 43 68F H26 H26 H 0 1 N N N -16.020 -46.276 9.318 -4.712 -2.762 1.903 H26 68F 44 68F H27 H27 H 0 1 N N N -16.259 -43.977 7.810 -6.126 -0.602 -1.174 H27 68F 45 68F H28 H28 H 0 1 N N N -17.029 -43.685 10.034 -6.757 -0.099 1.102 H28 68F 46 68F H29 H29 H 0 1 N N N -14.469 -42.660 7.081 -4.025 0.235 -2.019 H29 68F 47 68F H30 H30 H 0 1 N N N -14.870 -40.529 8.031 -5.455 2.145 -1.598 H30 68F 48 # 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 68F OAH CAB SING N N 1 68F OAG CAC SING N N 2 68F CAB CAC SING N N 3 68F CAB CAA SING N N 4 68F CAC CAD SING N N 5 68F CAD NAE SING N N 6 68F CAD CAF SING N N 7 68F CAI CAA SING N N 8 68F NAE CAA SING N N 9 68F CAF CAJ SING N N 10 68F CAJ CAK SING N N 11 68F CAK CAL SING N N 12 68F CAN OAT SING N N 13 68F CAN CAO SING N N 14 68F CAN CAM SING N N 15 68F CAL CAM SING N N 16 68F CAO CAP SING N N 17 68F CAO OAS SING N N 18 68F CAM NAQ SING N N 19 68F CAP NAQ SING N N 20 68F CAP CAR SING N N 21 68F OAG H1 SING N N 22 68F CAC H2 SING N N 23 68F CAB H3 SING N N 24 68F OAH H4 SING N N 25 68F CAA H5 SING N N 26 68F CAI H6 SING N N 27 68F CAI H7 SING N N 28 68F CAI H8 SING N N 29 68F NAE H9 SING N N 30 68F CAD H11 SING N N 31 68F CAF H12 SING N N 32 68F CAF H13 SING N N 33 68F CAJ H14 SING N N 34 68F CAJ H15 SING N N 35 68F CAK H16 SING N N 36 68F CAK H17 SING N N 37 68F CAL H18 SING N N 38 68F CAL H19 SING N N 39 68F CAM H20 SING N N 40 68F NAQ H21 SING N N 41 68F CAP H23 SING N N 42 68F CAR H24 SING N N 43 68F CAR H25 SING N N 44 68F CAR H26 SING N N 45 68F CAO H27 SING N N 46 68F OAS H28 SING N N 47 68F CAN H29 SING N N 48 68F OAT H30 SING N N 49 # 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 68F SMILES ACDLabs 12.01 "OC1C(NC(C1O)C)CCCCC2NC(C)C(O)C2O" 68F InChI InChI 1.03 "InChI=1S/C14H28N2O4/c1-7-11(17)13(19)9(15-7)5-3-4-6-10-14(20)12(18)8(2)16-10/h7-20H,3-6H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-/m0/s1" 68F InChIKey InChI 1.03 FSZVPMVCORPBFY-OPEDVLRTSA-N 68F SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1N[C@@H](CCCC[C@@H]2N[C@@H](C)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O" 68F SMILES CACTVS 3.385 "C[CH]1N[CH](CCCC[CH]2N[CH](C)[CH](O)[CH]2O)[CH](O)[CH]1O" 68F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@H]1[C@H]([C@H]([C@@H](N1)CCCC[C@H]2[C@@H]([C@@H]([C@@H](N2)C)O)O)O)O" 68F SMILES "OpenEye OEToolkits" 2.0.4 "CC1C(C(C(N1)CCCCC2C(C(C(N2)C)O)O)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 68F "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3S,4R,5S,2'S,3'S,4'R,5'S)-2,2'-(butane-1,4-diyl)bis(5-methylpyrrolidine-3,4-diol)" 68F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S},3~{R},4~{S},5~{S})-2-methyl-5-[4-[(2~{S},3~{S},4~{R},5~{S})-5-methyl-3,4-bis(oxidanyl)pyrrolidin-2-yl]butyl]pyrrolidine-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 68F "Create component" 2016-02-17 EBI 68F "Initial release" 2016-03-02 RCSB #