data_OPR
# 
_chem_comp.id                                    OPR 
_chem_comp.name                                  "C-(3-OXOPROPYL)ARGININE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H18 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ARG 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        214.265 
_chem_comp.one_letter_code                       R 
_chem_comp.three_letter_code                     OPR 
_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        1UCY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
OPR N    N    N 0 1 N N N 22.631 36.747 40.149 2.610  0.074  0.550  N    OPR 1  
OPR CA   CA   C 0 1 N N S 22.784 36.035 41.409 1.224  0.428  0.887  CA   OPR 2  
OPR CB   CB   C 0 1 N N N 24.271 35.753 41.635 0.279  -0.161 -0.161 CB   OPR 3  
OPR CG   CG   C 0 1 N N N 24.823 34.874 40.516 0.629  0.403  -1.539 CG   OPR 4  
OPR CD   CD   C 0 1 N N N 26.309 34.626 40.605 -0.315 -0.185 -2.587 CD   OPR 5  
OPR NE   NE   N 0 1 N N N 26.628 33.330 40.005 0.019  0.355  -3.907 NE   OPR 6  
OPR CZ   CZ   C 0 1 N N N 27.846 32.799 39.928 -0.699 -0.033 -5.012 CZ   OPR 7  
OPR NH1  NH1  N 0 1 N N N 28.895 33.460 40.403 -1.680 -0.882 -4.886 NH1  OPR 8  
OPR NH2  NH2  N 0 1 N N N 28.000 31.575 39.444 -0.384 0.474  -6.251 NH2  OPR 9  
OPR C    C    C 0 1 N N N 22.130 36.802 42.543 0.879  -0.128 2.244  C    OPR 10 
OPR O    O    O 0 1 N N N 22.586 36.783 43.701 1.406  -1.142 2.633  O    OPR 11 
OPR C1   C1   C 0 1 N N N 20.959 37.690 42.129 -0.123 0.581  3.116  C1   OPR 12 
OPR C2   C2   C 0 1 N N N 20.036 37.959 43.255 -0.290 -0.185 4.430  C2   OPR 13 
OPR C3   C3   C 0 1 N N N 19.502 36.698 43.858 -1.293 0.524  5.302  C3   OPR 14 
OPR O3   O3   O 0 1 N N N 19.175 35.755 43.105 -2.300 -0.044 5.651  O3   OPR 15 
OPR H    1HN  H 0 1 N N N 21.639 36.935 39.998 2.763  0.374  -0.400 H    OPR 16 
OPR H2   2HN  H 0 1 N Y N 23.057 36.251 39.366 2.660  -0.933 0.549  H2   OPR 17 
OPR HA   HA   H 0 1 N N N 22.256 35.053 41.373 1.120  1.513  0.901  HA   OPR 18 
OPR HB2  1HB  H 0 1 N N N 24.858 36.693 41.752 0.383  -1.246 -0.176 HB2  OPR 19 
OPR HB3  2HB  H 0 1 N N N 24.461 35.312 42.641 -0.749 0.101  0.088  HB3  OPR 20 
OPR HG2  1HG  H 0 1 N N N 24.267 33.908 40.467 0.525  1.488  -1.524 HG2  OPR 21 
OPR HG3  2HG  H 0 1 N N N 24.555 35.296 39.519 1.657  0.141  -1.788 HG3  OPR 22 
OPR HD2  1HD  H 0 1 N N N 26.901 35.455 40.153 -0.211 -1.270 -2.602 HD2  OPR 23 
OPR HD3  2HD  H 0 1 N N N 26.687 34.709 41.650 -1.344 0.076  -2.338 HD3  OPR 24 
OPR HE   HE   H 0 1 N N N 26.256 33.348 39.055 0.749  0.987  -4.001 HE   OPR 25 
OPR HH1  HH1  H 0 1 N N N 29.737 33.016 40.038 -2.187 -1.156 -5.666 HH1  OPR 26 
OPR HH21 1HH2 H 0 0 N N N 28.933 31.168 39.385 -0.892 0.200  -7.030 HH21 OPR 27 
OPR HH22 2HH2 H 0 0 N N N 27.570 31.535 38.519 0.345  1.106  -6.344 HH22 OPR 28 
OPR H11  1H1  H 0 1 N N N 21.316 38.638 41.665 0.228  1.591  3.327  H11  OPR 29 
OPR H12  2H1  H 0 1 N N N 20.415 37.259 41.255 -1.082 0.631  2.600  H12  OPR 30 
OPR H21  1H2  H 0 1 N N N 20.517 38.603 44.026 -0.642 -1.195 4.218  H21  OPR 31 
OPR H22  2H2  H 0 1 N N N 19.209 38.640 42.946 0.668  -0.235 4.945  H22  OPR 32 
OPR H3   H3   H 0 1 N N N 19.339 36.448 44.920 -1.112 1.541  5.615  H3   OPR 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 
OPR N   CA   SING N N 1  
OPR N   H    SING N N 2  
OPR N   H2   SING N N 3  
OPR CA  CB   SING N N 4  
OPR CA  C    SING N N 5  
OPR CA  HA   SING N N 6  
OPR CB  CG   SING N N 7  
OPR CB  HB2  SING N N 8  
OPR CB  HB3  SING N N 9  
OPR CG  CD   SING N N 10 
OPR CG  HG2  SING N N 11 
OPR CG  HG3  SING N N 12 
OPR CD  NE   SING N N 13 
OPR CD  HD2  SING N N 14 
OPR CD  HD3  SING N N 15 
OPR NE  CZ   SING N N 16 
OPR NE  HE   SING N N 17 
OPR CZ  NH1  DOUB N N 18 
OPR CZ  NH2  SING N N 19 
OPR NH1 HH1  SING N N 20 
OPR NH2 HH21 SING N N 21 
OPR NH2 HH22 SING N N 22 
OPR C   O    DOUB N N 23 
OPR C   C1   SING N N 24 
OPR C1  C2   SING N N 25 
OPR C1  H11  SING N N 26 
OPR C1  H12  SING N N 27 
OPR C2  C3   SING N N 28 
OPR C2  H21  SING N N 29 
OPR C2  H22  SING N N 30 
OPR C3  O3   DOUB N N 31 
OPR C3  H3   SING N N 32 
# 
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 
OPR SMILES           ACDLabs              10.04 "O=CCCC(=O)C(N)CCCNC(=[N@H])N"                                                                                        
OPR InChI            InChI                1.02b "InChI=1/C9H18N4O2/c10-7(8(15)4-2-6-14)3-1-5-13-9(11)12/h6-7H,1-5,10H2,(H4,11,12,13)/t7-/m0/s1/f/h11,13H,12H2/b11-9+" 
OPR InChIKey         InChI                1.02b ADFRKNWUPUMMDA-SFRYKQJEDB                                                                                             
OPR SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CCCNC(N)=N)C(=O)CCC=O"                                                                                       
OPR SMILES           CACTVS               3.341 "N[CH](CCCNC(N)=N)C(=O)CCC=O"                                                                                         
OPR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\N)/NCCC[C@@H](C(=O)CCC=O)N"                                                                                 
OPR SMILES           "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)NCCCC(C(=O)CCC=O)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 
OPR "SYSTEMATIC NAME" ACDLabs              10.04 "1-[(4S)-4-amino-5,8-dioxooctyl]guanidine"  
OPR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(4S)-4-amino-5,8-dioxo-octyl]guanidine" 
# 
