data_PDM
# 
_chem_comp.id                                    PDM 
_chem_comp.name                                  "4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHENYLAMINO]-4-HYDROXY-BUTYRIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "PARA-PHENYL DIMALEMIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-02-06 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        292.287 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PDM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1KWO 
_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 
PDM CP1  CP1  C 0 1 Y N N 10.190 -4.328 -10.438 0.145  0.098  2.400  CP1  PDM 1  
PDM CP2  CP2  C 0 1 Y N N 10.691 -3.118 -10.915 1.265  0.797  1.971  CP2  PDM 2  
PDM CP3  CP3  C 0 1 Y N N 9.936  -2.327 -11.787 1.446  1.053  0.627  CP3  PDM 3  
PDM CP4  CP4  C 0 1 Y N N 8.671  -2.734 -12.193 0.507  0.613  -0.296 CP4  PDM 4  
PDM CP5  CP5  C 0 1 Y N N 8.199  -3.987 -11.730 -0.616 -0.080 0.133  CP5  PDM 5  
PDM CP6  CP6  C 0 1 Y N N 9.011  -4.836 -10.936 -0.793 -0.342 1.477  CP6  PDM 6  
PDM CP7  CP7  C 0 1 N N S 8.192  -0.830 -13.761 -0.300 0.409  -2.632 CP7  PDM 7  
PDM CP8  CP8  C 0 1 N N N 8.664  -1.154 -15.201 0.391  0.123  -3.966 CP8  PDM 8  
PDM CP9  CP9  C 0 1 N N N 9.946  -0.384 -15.599 -0.643 -0.361 -4.983 CP9  PDM 9  
PDM C10  C10  C 0 1 N N N 10.658 -1.008 -16.814 0.038  -0.642 -6.298 C10  PDM 10 
PDM C11  C11  C 0 1 N N N 10.648 -6.455 -9.309  -1.234 -0.088 4.364  C11  PDM 11 
PDM NP1  NP1  N 0 1 N N N 11.007 -5.192 -9.623  -0.038 -0.162 3.767  NP1  PDM 12 
PDM NP2  NP2  N 0 1 N N N 7.882  -1.871 -12.976 0.690  0.873  -1.658 NP2  PDM 13 
PDM OP1  OP1  O 0 1 N N N 9.504  -6.907 -9.356  -2.275 0.203  3.817  OP1  PDM 14 
PDM OP2  OP2  O 0 1 N N N 12.882 -3.869 -9.545  2.126  -0.639 4.247  OP2  PDM 15 
PDM OP3  OP3  O 0 1 N N N 8.216  0.328  -13.325 -1.295 1.417  -2.817 OP3  PDM 16 
PDM OP4  OP4  O 0 1 N N N 11.853 -1.349 -16.651 -0.678 -1.082 -7.345 OP4  PDM 17 
PDM OP5  OP5  O 0 1 N N N 10.221 -0.654 -17.942 1.229  -0.472 -6.410 OP5  PDM 18 
PDM C12  C12  C 0 1 N N N 11.806 -7.090 -8.848  -1.079 -0.428 5.831  C12  PDM 19 
PDM C14  C14  C 0 1 N N N 12.310 -4.948 -9.375  0.966  -0.512 4.579  C14  PDM 20 
PDM C13  C13  C 0 1 N N N 12.850 -6.143 -8.894  0.428  -0.714 5.979  C13  PDM 21 
PDM HP2  HP2  H 0 1 N N N 11.693 -2.783 -10.599 1.996  1.139  2.689  HP2  PDM 22 
PDM HP3  HP3  H 0 1 N N N 10.342 -1.371 -12.158 2.319  1.596  0.293  HP3  PDM 23 
PDM HP5  HP5  H 0 1 N N N 7.177  -4.308 -11.993 -1.346 -0.423 -0.584 HP5  PDM 24 
PDM HP6  HP6  H 0 1 N N N 8.729  -5.877 -10.708 -1.664 -0.886 1.811  HP6  PDM 25 
PDM HP7  HP7  H 0 1 N N N 7.214  -0.300 -13.853 -0.771 -0.502 -2.264 HP7  PDM 26 
PDM HP81 1HP8 H 0 0 N N N 8.798  -2.252 -15.339 0.862  1.035  -4.334 HP81 PDM 27 
PDM HP82 2HP8 H 0 0 N N N 7.846  -0.977 -15.938 1.150  -0.645 -3.825 HP82 PDM 28 
PDM HP91 1HP9 H 0 0 N N N 9.727  0.695  -15.773 -1.114 -1.273 -4.616 HP91 PDM 29 
PDM HP92 2HP9 H 0 0 N N N 10.641 -0.288 -14.732 -1.402 0.407  -5.125 HP92 PDM 30 
PDM HP2N NHP2 H 0 0 N N N 7.191  -1.498 -12.323 1.473  1.361  -1.957 HP2N PDM 31 
PDM HP3O OHP3 H 0 0 N N N 7.926  0.526  -12.442 -0.837 2.205  -3.142 HP3O PDM 32 
PDM HP4O OHP4 H 0 0 N N N 12.292 -1.733 -17.400 -0.240 -1.262 -8.188 HP4O PDM 33 
PDM H121 1H12 H 0 0 N N N 11.679 -7.550 -7.840  -1.372 0.417  6.453  H121 PDM 34 
PDM H122 2H12 H 0 0 N N N 12.041 -8.026 -9.406  -1.664 -1.312 6.083  H122 PDM 35 
PDM H131 1H13 H 0 0 N N N 13.371 -6.022 -7.915  0.886  -0.011 6.675  H131 PDM 36 
PDM H132 2H13 H 0 0 N N N 13.728 -6.492 -9.484  0.594  -1.741 6.305  H132 PDM 37 
# 
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 
PDM CP1 CP2  DOUB Y N 1  
PDM CP1 CP6  SING Y N 2  
PDM CP1 NP1  SING N N 3  
PDM CP2 CP3  SING Y N 4  
PDM CP2 HP2  SING N N 5  
PDM CP3 CP4  DOUB Y N 6  
PDM CP3 HP3  SING N N 7  
PDM CP4 CP5  SING Y N 8  
PDM CP4 NP2  SING N N 9  
PDM CP5 CP6  DOUB Y N 10 
PDM CP5 HP5  SING N N 11 
PDM CP6 HP6  SING N N 12 
PDM CP7 CP8  SING N N 13 
PDM CP7 NP2  SING N N 14 
PDM CP7 OP3  SING N N 15 
PDM CP7 HP7  SING N N 16 
PDM CP8 CP9  SING N N 17 
PDM CP8 HP81 SING N N 18 
PDM CP8 HP82 SING N N 19 
PDM CP9 C10  SING N N 20 
PDM CP9 HP91 SING N N 21 
PDM CP9 HP92 SING N N 22 
PDM C10 OP4  SING N N 23 
PDM C10 OP5  DOUB N N 24 
PDM C11 NP1  SING N N 25 
PDM C11 OP1  DOUB N N 26 
PDM C11 C12  SING N N 27 
PDM NP1 C14  SING N N 28 
PDM NP2 HP2N SING N N 29 
PDM OP2 C14  DOUB N N 30 
PDM OP3 HP3O SING N N 31 
PDM OP4 HP4O SING N N 32 
PDM C12 C13  SING N N 33 
PDM C12 H121 SING N N 34 
PDM C12 H122 SING N N 35 
PDM C14 C13  SING N N 36 
PDM C13 H131 SING N N 37 
PDM C13 H132 SING N N 38 
# 
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 
PDM SMILES           ACDLabs              10.04 O=C(O)CCC(O)Nc1ccc(cc1)N2C(=O)CCC2=O                                                                                            
PDM InChI            InChI                1.02b InChI=1/C14H16N2O5/c17-11(5-8-14(20)21)15-9-1-3-10(4-2-9)16-12(18)6-7-13(16)19/h1-4,11,15,17H,5-8H2,(H,20,21)/t11-/m0/s1/f/h20H 
PDM InChIKey         InChI                1.02b SUETUOGYOWOLNJ-ANJWUWRMDN                                                                                                       
PDM SMILES_CANONICAL CACTVS               3.341 O[C@@H](CCC(O)=O)Nc1ccc(cc1)N2C(=O)CCC2=O                                                                                       
PDM SMILES           CACTVS               3.341 O[CH](CCC(O)=O)Nc1ccc(cc1)N2C(=O)CCC2=O                                                                                         
PDM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1NC(CCC(=O)O)O)N2C(=O)CCC2=O                                                                                            
PDM SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1NC(CCC(=O)O)O)N2C(=O)CCC2=O                                                                                            
# 
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 
PDM "SYSTEMATIC NAME" ACDLabs              10.04 "(4S)-4-{[4-(2,5-dioxopyrrolidin-1-yl)phenyl]amino}-4-hydroxybutanoic acid" 
PDM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]amino]-4-hydroxy-butanoic acid"     
# 
