data_XRJ # _chem_comp.id XRJ _chem_comp.name "2-[(2S,3R,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H26 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-05 _chem_comp.pdbx_modified_date 2015-11-13 _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 274.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XRJ _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 5ABF _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 XRJ O13 O13 O 0 1 N N N 27.665 0.216 294.064 0.643 2.352 1.332 O13 XRJ 1 XRJ C12 C12 C 0 1 N N N 28.705 0.840 294.155 0.457 2.583 0.156 C12 XRJ 2 XRJ N14 N14 N 0 1 N N N 29.254 1.178 295.313 1.302 3.392 -0.514 N14 XRJ 3 XRJ C15 C15 C 0 1 N N N 28.634 0.831 296.572 2.444 3.994 0.179 C15 XRJ 4 XRJ C11 C11 C 0 1 N N N 29.392 1.321 292.907 -0.714 1.959 -0.559 C11 XRJ 5 XRJ C3 C3 C 0 1 N N S 28.396 2.303 292.305 -1.503 1.087 0.420 C3 XRJ 6 XRJ C4 C4 C 0 1 N N R 29.055 3.326 291.400 -2.752 0.515 -0.276 C4 XRJ 7 XRJ O21 O21 O 0 1 N N N 30.286 2.850 290.858 -2.793 0.932 -1.642 O21 XRJ 8 XRJ C5 C5 C 0 1 N N R 28.036 3.633 290.325 -2.595 -1.020 -0.188 C5 XRJ 9 XRJ O20 O20 O 0 1 N N N 27.763 5.025 290.374 -3.852 -1.641 0.089 O20 XRJ 10 XRJ C6 C6 C 0 1 N N R 26.785 2.827 290.653 -1.620 -1.202 1.002 C6 XRJ 11 XRJ C18 C18 C 0 1 N N N 25.992 2.391 289.414 -0.879 -2.536 0.895 C18 XRJ 12 XRJ O19 O19 O 0 1 N N N 25.921 3.446 288.457 -0.327 -2.670 -0.417 O19 XRJ 13 XRJ N2 N2 N 0 1 N N N 27.245 1.731 291.549 -0.678 -0.065 0.846 N2 XRJ 14 XRJ C1 C1 C 0 1 N N N 27.418 0.403 290.904 0.355 -0.370 -0.153 C1 XRJ 15 XRJ C7 C7 C 0 1 N N N 28.442 0.289 289.773 1.554 -1.025 0.537 C7 XRJ 16 XRJ C8 C8 C 0 1 N N N 27.934 -0.589 288.627 2.604 -1.398 -0.511 C8 XRJ 17 XRJ C9 C9 C 0 1 N N N 28.550 -1.981 288.651 3.803 -2.052 0.179 C9 XRJ 18 XRJ C10 C10 C 0 1 N N N 28.142 -2.747 287.413 4.854 -2.425 -0.868 C10 XRJ 19 XRJ H14 H14 H 0 1 N N N 30.116 1.684 295.316 1.153 3.577 -1.454 H14 XRJ 20 XRJ H111 H111 H 0 0 N N N 30.340 1.823 293.149 -1.362 2.744 -0.949 H111 XRJ 21 XRJ H112 H112 H 0 0 N N N 29.585 0.485 292.218 -0.351 1.344 -1.383 H112 XRJ 22 XRJ H151 H151 H 0 0 N N N 29.252 1.205 297.401 2.085 4.611 1.003 H151 XRJ 23 XRJ H152 H152 H 0 0 N N N 27.634 1.286 296.626 3.088 3.206 0.570 H152 XRJ 24 XRJ H153 H153 H 0 0 N N N 28.543 -0.263 296.647 3.008 4.612 -0.519 H153 XRJ 25 XRJ H3 H3 H 0 1 N N N 27.970 2.866 293.149 -1.798 1.677 1.288 H3 XRJ 26 XRJ H4 H4 H 0 1 N N N 29.236 4.242 291.982 -3.655 0.836 0.244 H4 XRJ 27 XRJ H21 H21 H 0 1 N N N 30.666 3.518 290.299 -3.558 0.602 -2.132 H21 XRJ 28 XRJ H5 H5 H 0 1 N N N 28.426 3.335 289.340 -2.165 -1.418 -1.107 H5 XRJ 29 XRJ H20 H20 H 0 1 N N N 27.124 5.246 289.707 -4.523 -1.491 -0.591 H20 XRJ 30 XRJ H6 H6 H 0 1 N N N 26.125 3.481 291.242 -2.154 -1.135 1.950 H6 XRJ 31 XRJ H181 H181 H 0 0 N N N 26.488 1.523 288.956 -0.077 -2.566 1.632 H181 XRJ 32 XRJ H182 H182 H 0 0 N N N 24.972 2.112 289.719 -1.575 -3.354 1.081 H182 XRJ 33 XRJ H19 H19 H 0 1 N N N 25.427 3.155 287.700 0.158 -3.495 -0.557 H19 XRJ 34 XRJ H11C H11C H 0 0 N N N 27.716 -0.307 291.689 -0.052 -1.053 -0.899 H11C XRJ 35 XRJ H12C H12C H 0 0 N N N 26.441 0.108 290.494 0.674 0.551 -0.639 H12C XRJ 36 XRJ H71C H71C H 0 0 N N N 28.654 1.295 289.383 1.987 -0.326 1.253 H71C XRJ 37 XRJ H72C H72C H 0 0 N N N 29.367 -0.151 290.174 1.226 -1.923 1.059 H72C XRJ 38 XRJ H81C H81C H 0 0 N N N 26.841 -0.684 288.711 2.171 -2.096 -1.227 H81C XRJ 39 XRJ H82C H82C H 0 0 N N N 28.188 -0.106 287.672 2.932 -0.499 -1.033 H82C XRJ 40 XRJ H91C H91C H 0 0 N N N 29.646 -1.894 288.681 4.236 -1.353 0.895 H91C XRJ 41 XRJ H92C H92C H 0 0 N N N 28.200 -2.519 289.544 3.476 -2.951 0.702 H92C XRJ 42 XRJ H101 H101 H 0 0 N N N 28.591 -3.751 287.438 4.421 -3.123 -1.584 H101 XRJ 43 XRJ H102 H102 H 0 0 N N N 27.046 -2.836 287.382 5.181 -1.526 -1.391 H102 XRJ 44 XRJ H103 H103 H 0 0 N N N 28.492 -2.211 286.518 5.708 -2.891 -0.377 H103 XRJ 45 # 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 XRJ O13 C12 DOUB N N 1 XRJ C12 N14 SING N N 2 XRJ C12 C11 SING N N 3 XRJ N14 C15 SING N N 4 XRJ C11 C3 SING N N 5 XRJ C3 C4 SING N N 6 XRJ C3 N2 SING N N 7 XRJ C4 O21 SING N N 8 XRJ C4 C5 SING N N 9 XRJ C5 O20 SING N N 10 XRJ C5 C6 SING N N 11 XRJ C6 C18 SING N N 12 XRJ C6 N2 SING N N 13 XRJ C18 O19 SING N N 14 XRJ N2 C1 SING N N 15 XRJ C1 C7 SING N N 16 XRJ C7 C8 SING N N 17 XRJ C8 C9 SING N N 18 XRJ C9 C10 SING N N 19 XRJ N14 H14 SING N N 20 XRJ C11 H111 SING N N 21 XRJ C11 H112 SING N N 22 XRJ C15 H151 SING N N 23 XRJ C15 H152 SING N N 24 XRJ C15 H153 SING N N 25 XRJ C3 H3 SING N N 26 XRJ C4 H4 SING N N 27 XRJ O21 H21 SING N N 28 XRJ C5 H5 SING N N 29 XRJ O20 H20 SING N N 30 XRJ C6 H6 SING N N 31 XRJ C18 H181 SING N N 32 XRJ C18 H182 SING N N 33 XRJ O19 H19 SING N N 34 XRJ C1 H11C SING N N 35 XRJ C1 H12C SING N N 36 XRJ C7 H71C SING N N 37 XRJ C7 H72C SING N N 38 XRJ C8 H81C SING N N 39 XRJ C8 H82C SING N N 40 XRJ C9 H91C SING N N 41 XRJ C9 H92C SING N N 42 XRJ C10 H101 SING N N 43 XRJ C10 H102 SING N N 44 XRJ C10 H103 SING N N 45 # 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 XRJ InChI InChI 1.03 "InChI=1S/C13H26N2O4/c1-3-4-5-6-15-9(7-11(17)14-2)12(18)13(19)10(15)8-16/h9-10,12-13,16,18-19H,3-8H2,1-2H3,(H,14,17)/t9-,10+,12+,13+/m0/s1" XRJ InChIKey InChI 1.03 NZYWNYJYZSBEBH-XKAARJIMSA-N XRJ SMILES_CANONICAL CACTVS 3.385 "CCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1CC(=O)NC" XRJ SMILES CACTVS 3.385 "CCCCCN1[CH](CO)[CH](O)[CH](O)[CH]1CC(=O)NC" XRJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCN1[C@H]([C@H]([C@@H]([C@H]1CO)O)O)CC(=O)NC" XRJ SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCN1C(C(C(C1CO)O)O)CC(=O)NC" # 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 XRJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(2S,3R,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-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 XRJ "Create component" 2015-08-05 EBI XRJ "Initial release" 2015-11-18 RCSB #