data_LWY # _chem_comp.id LWY _chem_comp.name "1-[(R)-hydroxy(methyl)phosphoryl]-L-proline" _chem_comp.type "L-peptide NH3 amino terminus" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N O4 P" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-26 _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 193.138 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LWY _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 3LWY _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 LWY C C C 0 1 N N N -14.699 -51.813 40.390 -1.792 -0.904 -0.099 C LWY 1 LWY N N N 0 1 N N N -14.038 -54.200 40.478 0.161 0.543 -0.484 N LWY 2 LWY OXT OXT O 0 1 N Y N -13.643 -51.499 40.983 -2.925 -1.268 0.521 O LWY 3 LWY P P P 0 1 N N N -13.089 -54.597 39.161 1.434 -0.401 0.081 P LWY 4 LWY C1 C1 C 0 1 N N N -11.551 -55.173 39.659 2.930 -0.057 -0.904 C1 LWY 5 LWY O1 O1 O 0 1 N N N -12.894 -53.313 38.216 1.080 -1.833 -0.044 O1 LWY 6 LWY O2 O2 O 0 1 N N N -13.815 -55.743 38.299 1.718 -0.051 1.627 O2 LWY 7 LWY CA CA C 0 1 N N S -15.145 -53.253 40.383 -1.059 0.338 0.338 CA LWY 8 LWY CB CB C 0 1 N N N -15.980 -53.562 41.620 -1.903 1.603 0.042 CB LWY 9 LWY CD CD C 0 1 N N N -13.849 -54.777 41.806 0.481 1.983 -0.377 CD LWY 10 LWY CG CG C 0 1 N N N -15.176 -54.508 42.501 -0.835 2.716 -0.056 CG LWY 11 LWY O O O 0 1 N N N -15.397 -50.964 39.797 -1.356 -1.576 -1.004 OXT LWY 12 LWY HXT HXT H 0 1 N Y N -13.496 -50.564 40.896 -3.360 -2.072 0.205 HO LWY 13 LWY H1 H1 H 0 1 N N N -10.949 -55.426 38.774 3.191 0.997 -0.812 H1 LWY 14 LWY H1A H1A H 0 1 N N N -11.038 -54.393 40.240 3.754 -0.669 -0.539 H1A LWY 15 LWY H1B H1B H 0 1 N N N -11.680 -56.070 40.283 2.738 -0.294 -1.951 H1B LWY 16 LWY HO2 HO2 H 0 1 N N N -13.975 -55.424 37.419 2.441 -0.559 2.019 HO2 LWY 17 LWY HA HA H 0 1 N N N -15.690 -53.365 39.434 -0.805 0.281 1.396 HA LWY 18 LWY HB HB H 0 1 N N N -16.200 -52.634 42.167 -2.438 1.498 -0.902 HB LWY 19 LWY HBA HBA H 0 1 N N N -16.928 -54.036 41.326 -2.596 1.805 0.859 HBA LWY 20 LWY HD HD H 0 1 N N N -13.633 -55.854 41.751 1.202 2.145 0.425 HD LWY 21 LWY HDA HDA H 0 1 N N N -13.011 -54.301 42.337 0.887 2.345 -1.322 HDA LWY 22 LWY HG HG H 0 1 N N N -15.000 -54.048 43.485 -1.085 3.412 -0.857 HG LWY 23 LWY HGA HGA H 0 1 N N N -15.726 -55.450 42.641 -0.751 3.245 0.893 HGA LWY 24 # 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 LWY O C DOUB N N 1 LWY CA C SING N N 2 LWY C OXT SING N N 3 LWY P N SING N N 4 LWY CA N SING N N 5 LWY N CD SING N N 6 LWY OXT HXT SING N N 7 LWY O1 P DOUB N N 8 LWY O2 P SING N N 9 LWY P C1 SING N N 10 LWY C1 H1 SING N N 11 LWY C1 H1A SING N N 12 LWY C1 H1B SING N N 13 LWY O2 HO2 SING N N 14 LWY CA CB SING N N 15 LWY CA HA SING N N 16 LWY CB CG SING N N 17 LWY CB HB SING N N 18 LWY CB HBA SING N N 19 LWY CD CG SING N N 20 LWY CD HD SING N N 21 LWY CD HDA SING N N 22 LWY CG HG SING N N 23 LWY CG HGA SING N N 24 # 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 LWY SMILES_CANONICAL CACTVS 3.352 "C[P](O)(=O)N1CCC[C@H]1C(O)=O" LWY SMILES CACTVS 3.352 "C[P](O)(=O)N1CCC[CH]1C(O)=O" LWY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[P@](=O)(N1CCC[C@H]1C(=O)O)O" LWY SMILES "OpenEye OEToolkits" 1.7.0 "CP(=O)(N1CCCC1C(=O)O)O" LWY InChI InChI 1.03 "InChI=1S/C6H12NO4P/c1-12(10,11)7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1" LWY InChIKey InChI 1.03 IIXOSEXCIQDQTO-YFKPBYRVSA-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 LWY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-1-[hydroxy(methyl)phosphoryl]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 LWY "Create component" 2010-02-26 RCSB LWY "Modify descriptor" 2011-06-04 RCSB #