data_SLR # _chem_comp.id SLR _chem_comp.name "(3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxo-D-proline" _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H17 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-29 _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 231.246 _chem_comp.one_letter_code P _chem_comp.three_letter_code SLR _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 3DY3 _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 SLR OXT OXT O 0 1 N Y N 11.290 -138.741 10.582 0.157 -2.780 -0.474 OXT SLR 1 SLR C1 C1 C 0 1 N N R 12.096 -140.708 12.848 0.436 -0.066 1.273 C1 SLR 2 SLR C2 C2 C 0 1 N N R 12.709 -141.091 14.241 1.628 0.890 1.032 C2 SLR 3 SLR C3 C3 C 0 1 N N N 13.316 -139.779 14.661 1.392 1.433 -0.360 C3 SLR 4 SLR N4 N4 N 0 1 N N N 12.824 -138.772 13.907 0.496 0.670 -1.008 N4 SLR 5 SLR C5 C5 C 0 1 N N R 11.848 -139.140 12.891 0.041 -0.446 -0.171 C5 SLR 6 SLR C6 C6 C 0 1 N N N 12.226 -138.630 11.528 0.730 -1.721 -0.582 C6 SLR 7 SLR O7 O7 O 0 1 N N N 13.231 -137.926 11.358 1.981 -1.682 -1.067 O7 SLR 8 SLR O8 O8 O 0 1 N N N 10.859 -141.407 12.569 -0.635 0.610 1.936 O8 SLR 9 SLR C9 C9 C 0 1 N N N 13.771 -142.222 14.142 2.950 0.122 1.091 C9 SLR 10 SLR O10 O10 O 0 1 N N N 14.132 -139.657 15.568 1.933 2.415 -0.823 O10 SLR 11 SLR C11 C11 C 0 1 N N S 10.377 -138.696 13.357 -1.477 -0.604 -0.280 C11 SLR 12 SLR O12 O12 O 0 1 N N N 9.937 -139.501 14.488 -1.939 -1.485 0.747 O12 SLR 13 SLR C13 C13 C 0 1 N N N 10.182 -137.196 13.853 -2.146 0.762 -0.118 C13 SLR 14 SLR C14 C14 C 0 1 N N N 10.577 -136.068 12.839 -1.781 1.653 -1.307 C14 SLR 15 SLR C15 C15 C 0 1 N N N 8.700 -136.928 14.251 -3.664 0.584 -0.062 C15 SLR 16 SLR H1 H1 H 0 1 N N N 12.787 -140.998 12.043 0.749 -0.945 1.836 H1 SLR 17 SLR H2 H2 H 0 1 N N N 11.975 -141.501 14.950 1.622 1.698 1.764 H2 SLR 18 SLR HN4 HN4 H 0 1 N Y N 13.115 -137.824 14.039 0.190 0.836 -1.914 HN4 SLR 19 SLR HO7 HO7 H 0 1 N N N 13.195 -137.524 10.498 2.382 -2.526 -1.317 HO7 SLR 20 SLR HO8 HO8 H 0 1 N N N 10.391 -141.560 13.381 -0.434 0.868 2.846 HO8 SLR 21 SLR H9 H9 H 0 1 N N N 14.022 -142.399 13.086 2.955 -0.651 0.323 H9 SLR 22 SLR H9A H9A H 0 1 N N N 14.677 -141.923 14.689 3.778 0.810 0.919 H9A SLR 23 SLR H9B H9B H 0 1 N N N 13.365 -143.145 14.582 3.059 -0.340 2.072 H9B SLR 24 SLR H11 H11 H 0 1 N N N 9.804 -138.828 12.427 -1.730 -1.019 -1.255 H11 SLR 25 SLR HO12 HO12 H 0 0 N N N 9.841 -140.406 14.215 -1.748 -1.178 1.643 HO12 SLR 26 SLR H13 H13 H 0 1 N N N 10.879 -137.135 14.702 -1.800 1.229 0.805 H13 SLR 27 SLR H14 H14 H 0 1 N N N 10.670 -135.111 13.373 -1.822 1.067 -2.226 H14 SLR 28 SLR H14A H14A H 0 0 N N N 11.539 -136.319 12.368 -2.487 2.480 -1.372 H14A SLR 29 SLR H14B H14B H 0 0 N N N 9.800 -135.983 12.065 -0.772 2.045 -1.172 H14B SLR 30 SLR H15 H15 H 0 1 N N N 8.620 -136.865 15.346 -3.993 -0.004 -0.919 H15 SLR 31 SLR H15A H15A H 0 0 N N N 8.366 -135.980 13.804 -3.935 0.067 0.859 H15A SLR 32 SLR H15B H15B H 0 0 N N N 8.068 -137.750 13.884 -4.146 1.561 -0.086 H15B SLR 33 # 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 SLR OXT C6 DOUB N N 1 SLR O8 C1 SING N N 2 SLR C1 C5 SING N N 3 SLR C1 C2 SING N N 4 SLR C1 H1 SING N N 5 SLR C9 C2 SING N N 6 SLR C2 C3 SING N N 7 SLR C2 H2 SING N N 8 SLR N4 C3 SING N N 9 SLR C3 O10 DOUB N N 10 SLR C5 N4 SING N N 11 SLR N4 HN4 SING N N 12 SLR C6 C5 SING N N 13 SLR C5 C11 SING N N 14 SLR O7 C6 SING N N 15 SLR O7 HO7 SING N N 16 SLR O8 HO8 SING N N 17 SLR C9 H9 SING N N 18 SLR C9 H9A SING N N 19 SLR C9 H9B SING N N 20 SLR C11 C13 SING N N 21 SLR C11 O12 SING N N 22 SLR C11 H11 SING N N 23 SLR O12 HO12 SING N N 24 SLR C14 C13 SING N N 25 SLR C13 C15 SING N N 26 SLR C13 H13 SING N N 27 SLR C14 H14 SING N N 28 SLR C14 H14A SING N N 29 SLR C14 H14B SING N N 30 SLR C15 H15 SING N N 31 SLR C15 H15A SING N N 32 SLR C15 H15B SING N N 33 # 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 SLR SMILES ACDLabs 10.04 "O=C1NC(C(=O)O)(C(O)C1C)C(O)C(C)C" SLR SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@H]1O)C(O)=O" SLR SMILES CACTVS 3.341 "CC(C)[CH](O)[C]1(NC(=O)[CH](C)[CH]1O)C(O)=O" SLR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1[C@H]([C@](NC1=O)([C@H](C(C)C)O)C(=O)O)O" SLR SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(NC1=O)(C(C(C)C)O)C(=O)O)O" SLR InChI InChI 1.03 "InChI=1S/C10H17NO5/c1-4(2)6(12)10(9(15)16)7(13)5(3)8(14)11-10/h4-7,12-13H,1-3H3,(H,11,14)(H,15,16)/t5-,6+,7-,10-/m1/s1" SLR InChIKey InChI 1.03 USVJHCXEVSVUEZ-JTGULSINSA-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 SLR "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxo-D-proline" SLR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methyl-propyl]-4-methyl-5-oxo-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 SLR "Create component" 2008-07-29 RCSB SLR "Modify descriptor" 2011-06-04 RCSB #