data_PDW
# 
_chem_comp.id                                    PDW 
_chem_comp.name                                  "methyl D-prolinate" 
_chem_comp.type                                  "D-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-11-30 
_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                        129.157 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PDW 
_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        3UQP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
PDW CM  CAA  C 0 1 N N N N N N -26.021 -39.138 1.375  3.320  -0.263 0.048  CM  PDW 1  
PDW O   OAR  O 0 1 N N N Y N Y -24.008 -38.715 -0.368 1.195  1.103  0.731  O   PDW 2  
PDW CG  CBG  C 0 1 N N N N N N -22.152 -36.225 -1.212 -2.529 -0.847 0.448  CG  PDW 3  
PDW CB  CBI  C 0 1 N N N N N N -22.785 -36.623 0.065  -1.048 -1.239 0.265  CB  PDW 4  
PDW CD  CBK  C 0 1 N N N N N N -23.041 -35.115 -1.660 -2.669 0.526  -0.244 CD  PDW 5  
PDW OXT OBT  O 0 1 N N N Y N Y -25.982 -38.019 0.537  1.997  -0.576 -0.460 OXT PDW 6  
PDW C   CCA  C 0 1 N N N Y N Y -24.798 -37.755 -0.204 0.983  0.195  -0.038 C   PDW 7  
PDW CA  CCN  C 0 1 N N R Y N N -24.227 -36.389 -0.108 -0.419 -0.070 -0.523 CA  PDW 8  
PDW N   NCS  N 0 1 N N N Y Y N -24.357 -35.577 -1.309 -1.296 1.093  -0.233 N   PDW 9  
PDW HM1 HAA  H 0 1 N N N N N N -27.002 -39.193 1.869  3.322  -0.346 1.135  HM1 PDW 10 
PDW HM2 HAAA H 0 1 N N N N N N -25.859 -40.048 0.779  4.045  -0.960 -0.370 HM2 PDW 11 
PDW HM3 HAAB H 0 1 N N N N N N -25.232 -39.053 2.136  3.588  0.755  -0.238 HM3 PDW 12 
PDW HG2 HBG  H 0 1 N N N N N N -21.121 -35.874 -1.056 -3.177 -1.581 -0.031 HG2 PDW 13 
PDW HG3 HBGA H 0 1 N N N N N N -22.152 -37.054 -1.935 -2.770 -0.762 1.508  HG3 PDW 14 
PDW HB2 HBI  H 0 1 N N N N N N -22.592 -37.686 0.272  -0.563 -1.347 1.235  HB2 PDW 15 
PDW HB3 HBIA H 0 1 N N N N N N -22.395 -36.012 0.892  -0.970 -2.165 -0.304 HB3 PDW 16 
PDW HD2 HBK  H 0 1 N N N N N N -22.799 -34.180 -1.133 -3.020 0.400  -1.269 HD2 PDW 17 
PDW HD3 HBKA H 0 1 N N N N N N -22.956 -34.957 -2.745 -3.350 1.167  0.316  HD3 PDW 18 
PDW HA  HCN  H 0 1 N N N Y N N -24.640 -35.862 0.765  -0.415 -0.290 -1.590 HA  PDW 19 
PDW H   H2   H 0 1 N Y N Y Y N -24.957 -34.797 -1.131 -1.194 1.807  -0.938 H   PDW 20 
# 
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 
PDW CM  OXT SING N N 1  
PDW O   C   DOUB N N 2  
PDW CG  CB  SING N N 3  
PDW CG  CD  SING N N 4  
PDW CB  CA  SING N N 5  
PDW CD  N   SING N N 6  
PDW OXT C   SING N N 7  
PDW C   CA  SING N N 8  
PDW CA  N   SING N N 9  
PDW CM  HM1 SING N N 10 
PDW CM  HM2 SING N N 11 
PDW CM  HM3 SING N N 12 
PDW CG  HG2 SING N N 13 
PDW CG  HG3 SING N N 14 
PDW CB  HB2 SING N N 15 
PDW CB  HB3 SING N N 16 
PDW CD  HD2 SING N N 17 
PDW CD  HD3 SING N N 18 
PDW CA  HA  SING N N 19 
PDW N   H   SING N N 20 
# 
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 
PDW SMILES           ACDLabs              12.01 "O=C(OC)C1NCCC1"                                                   
PDW InChI            InChI                1.03  "InChI=1S/C6H11NO2/c1-9-6(8)5-3-2-4-7-5/h5,7H,2-4H2,1H3/t5-/m1/s1" 
PDW InChIKey         InChI                1.03  BLWYXBNNBYXPPL-RXMQYKEDSA-N                                        
PDW SMILES_CANONICAL CACTVS               3.370 "COC(=O)[C@H]1CCCN1"                                               
PDW SMILES           CACTVS               3.370 "COC(=O)[CH]1CCCN1"                                                
PDW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COC(=O)[C@H]1CCCN1"                                               
PDW SMILES           "OpenEye OEToolkits" 1.7.6 "COC(=O)C1CCCN1"                                                   
# 
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 
PDW "SYSTEMATIC NAME" ACDLabs              12.01 "methyl D-prolinate"                    
PDW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl (2R)-pyrrolidine-2-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PDW "Create component" 2011-11-30 PDBJ 
PDW "Initial release"  2012-11-16 RCSB 
PDW "Modify backbone"  2023-11-03 PDBE 
# 
