data_JG3 # _chem_comp.id JG3 _chem_comp.name "1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-proline" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H22 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-13 _chem_comp.pdbx_modified_date 2023-11-03 _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 278.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JG3 _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 ? _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 JG3 C1 C1 C 0 1 N N S Y N N 5.040 -1.090 15.397 -0.230 -0.773 -0.706 C1 JG3 1 JG3 N N N 0 1 N N N Y Y N 4.627 0.475 13.482 1.102 -0.164 1.257 N JG3 2 JG3 O1 O1 O 0 1 N N N N N N 4.867 -0.036 16.393 -0.347 -2.114 -0.225 O1 JG3 3 JG3 C C C 0 1 N N N Y N Y 5.364 -4.129 15.856 -3.284 1.695 0.155 C JG3 4 JG3 N2 N2 N 0 1 N N N Y N N 3.013 -2.959 15.607 -2.665 -0.521 -0.659 N2 JG3 5 JG3 O O O 0 1 N N N Y N Y 5.726 -4.020 14.658 -2.654 1.620 1.183 O JG3 6 JG3 C3 C3 C 0 1 N N N N N N 2.393 -3.934 14.693 -3.004 -1.744 0.101 C3 JG3 7 JG3 C4 C4 C 0 1 N N N Y N N 3.667 -1.721 15.017 -1.402 0.060 -0.185 C4 JG3 8 JG3 C5 C5 C 0 1 Y N N N N N 8.503 1.174 10.443 5.937 0.882 0.350 C5 JG3 9 JG3 C6 C6 C 0 1 Y N N N N N 7.807 -0.319 12.193 4.166 -0.651 0.849 C6 JG3 10 JG3 C7 C7 C 0 1 Y N N N N N 7.629 2.051 12.443 4.136 0.587 -1.200 C7 JG3 11 JG3 CA C8 C 0 1 N N S Y N N 5.609 -0.373 14.165 1.086 -0.167 -0.212 C8 JG3 12 JG3 C8 CA C 0 1 N N S Y N N 4.032 -3.673 16.445 -3.775 0.440 -0.520 CA JG3 13 JG3 C10 C10 C 0 1 N N N N N N 6.830 0.545 14.365 2.258 -1.001 -0.733 C10 JG3 14 JG3 C11 C11 C 0 1 N N N N N N 3.060 -4.845 16.834 -4.858 -0.234 0.347 C11 JG3 15 JG3 C12 C12 C 0 1 Y N N N N N 8.321 -0.126 10.942 5.356 -0.041 1.200 C12 JG3 16 JG3 C13 C13 C 0 1 Y N N N N N 8.191 2.274 11.204 5.326 1.196 -0.850 C13 JG3 17 JG3 C14 C14 C 0 1 Y N N N N N 7.427 0.780 12.964 3.556 -0.336 -0.351 C14 JG3 18 JG3 C15 C15 C 0 1 N N N N N N 2.408 -5.202 15.540 -4.551 -1.746 0.178 C15 JG3 19 JG3 H1 H1 H 0 1 N N N Y N N 5.687 -1.897 15.772 -0.242 -0.776 -1.796 H1 JG3 20 JG3 H H2 H 0 1 N N N Y Y N 5.056 0.913 12.692 1.020 -1.101 1.622 H2 JG3 21 JG3 H3 H3 H 0 1 N N N N N N 5.713 0.336 16.611 -0.343 -2.187 0.739 H3 JG3 22 JG3 H4 H4 H 0 1 N N N N N N 1.373 -3.641 14.403 -2.649 -2.629 -0.427 H4 JG3 23 JG3 H5 H5 H 0 1 N N N N N N 2.965 -4.051 13.761 -2.574 -1.700 1.102 H5 JG3 24 JG3 H6 H6 H 0 1 N N N Y N N 2.944 -0.919 15.227 -1.390 0.063 0.905 H6 JG3 25 JG3 H7 H7 H 0 1 N N N Y N N 3.779 -1.968 13.951 -1.313 1.083 -0.552 H7 JG3 26 JG3 H8 H8 H 0 1 N N N N N N 8.894 1.311 9.446 6.864 1.361 0.626 H8 JG3 27 JG3 H9 H9 H 0 1 N N N N N N 7.695 -1.319 12.584 3.713 -1.373 1.512 H9 JG3 28 JG3 H10 H10 H 0 1 N N N N N N 7.332 2.904 13.035 3.659 0.833 -2.138 H10 JG3 29 JG3 HA H11 H 0 1 N N N Y N N 5.918 -1.254 13.583 1.175 0.855 -0.579 H11 JG3 30 JG3 H12 H12 H 0 1 N N N Y N N 4.502 -3.044 17.216 -4.180 0.682 -1.503 H12 JG3 31 JG3 H13 H13 H 0 1 N N N N N N 6.526 1.499 14.820 2.218 -1.998 -0.296 H13 JG3 32 JG3 H14 H14 H 0 1 N N N N N N 7.569 0.067 15.025 2.195 -1.077 -1.819 H14 JG3 33 JG3 H15 H15 H 0 1 N N N N N N 3.608 -5.699 17.259 -4.758 0.065 1.391 H15 JG3 34 JG3 H16 H16 H 0 1 N N N N N N 2.321 -4.524 17.583 -5.854 0.003 -0.026 H16 JG3 35 JG3 H17 H17 H 0 1 N N N N N N 8.589 -0.977 10.334 5.833 -0.288 2.137 H17 JG3 36 JG3 H18 H18 H 0 1 N N N N N N 8.379 3.275 10.846 5.780 1.918 -1.513 H18 JG3 37 JG3 H19 H19 H 0 1 N N N N N N 1.382 -5.560 15.713 -4.987 -2.132 -0.743 H19 JG3 38 JG3 H20 H20 H 0 1 N N N N N N 2.974 -5.996 15.031 -4.898 -2.314 1.042 H20 JG3 39 JG3 H2 H21 H 0 1 N Y N Y Y N 3.858 -0.086 13.175 1.932 0.290 1.608 H21 JG3 40 JG3 OXT OXT O 0 1 N Y N Y N Y 6.450 -4.762 16.538 -3.548 2.895 -0.385 OXT JG3 41 JG3 HXT HXT H 0 1 N Y N Y N Y 7.153 -4.935 15.923 -3.213 3.671 0.084 HXT JG3 42 # 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 JG3 C1 O1 SING N N 1 JG3 C1 H1 SING N N 2 JG3 N CA SING N N 3 JG3 N H SING N N 4 JG3 O1 H3 SING N N 5 JG3 C C8 SING N N 6 JG3 N2 C8 SING N N 7 JG3 O C DOUB N N 8 JG3 C3 N2 SING N N 9 JG3 C3 C15 SING N N 10 JG3 C3 H4 SING N N 11 JG3 C3 H5 SING N N 12 JG3 C4 C1 SING N N 13 JG3 C4 N2 SING N N 14 JG3 C4 H6 SING N N 15 JG3 C4 H7 SING N N 16 JG3 C5 C12 DOUB Y N 17 JG3 C5 C13 SING Y N 18 JG3 C5 H8 SING N N 19 JG3 C6 C14 DOUB Y N 20 JG3 C6 H9 SING N N 21 JG3 C7 C14 SING Y N 22 JG3 C7 H10 SING N N 23 JG3 CA C1 SING N N 24 JG3 CA C10 SING N N 25 JG3 CA HA SING N N 26 JG3 C8 C11 SING N N 27 JG3 C8 H12 SING N N 28 JG3 C10 H13 SING N N 29 JG3 C10 H14 SING N N 30 JG3 C11 H15 SING N N 31 JG3 C11 H16 SING N N 32 JG3 C12 C6 SING Y N 33 JG3 C12 H17 SING N N 34 JG3 C13 C7 DOUB Y N 35 JG3 C13 H18 SING N N 36 JG3 C14 C10 SING N N 37 JG3 C15 C11 SING N N 38 JG3 C15 H19 SING N N 39 JG3 C15 H20 SING N N 40 JG3 N H2 SING N N 41 JG3 C OXT SING N N 42 JG3 OXT HXT SING N N 43 # 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 JG3 SMILES ACDLabs 12.01 "O=C(O)C2N(CC(O)C(N)Cc1ccccc1)CCC2" JG3 SMILES_CANONICAL CACTVS 3.370 "N[C@@H](Cc1ccccc1)[C@@H](O)CN2CCC[C@H]2C(O)=O" JG3 SMILES CACTVS 3.370 "N[CH](Cc1ccccc1)[CH](O)CN2CCC[CH]2C(O)=O" JG3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C[C@@H]([C@H](C[N@]2CCC[C@H]2C(=O)O)O)N" JG3 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC(C(CN2CCCC2C(=O)O)O)N" JG3 InChI InChI 1.03 "InChI=1S/C15H22N2O3/c16-12(9-11-5-2-1-3-6-11)14(18)10-17-8-4-7-13(17)15(19)20/h1-3,5-6,12-14,18H,4,7-10,16H2,(H,19,20)/t12-,13-,14-/m0/s1" JG3 InChIKey InChI 1.03 NKKTYSQFSAXDJG-IHRRRGAJSA-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 JG3 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-proline" JG3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1R,2S)-1-[(2S,3S)-3-azanyl-2-hydroxy-4-phenyl-butyl]pyrrolidine-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JG3 "Create component" 2010-09-13 RCSB JG3 "Modify aromatic_flag" 2011-06-04 RCSB JG3 "Modify descriptor" 2011-06-04 RCSB JG3 "Modify backbone" 2023-11-03 PDBE #