data_08M
# 
_chem_comp.id                                    08M 
_chem_comp.name                                  "N~5~-(pyrazin-2-ylcarbonyl)-L-ornithine" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H14 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-10-13 
_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                        238.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     08M 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3U4W 
_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.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 
08M C   C21 C 0 1 N N N Y N Y -58.366 42.604 12.233 5.283  -0.023 0.196  C21 08M 1  
08M O   O22 O 0 1 N N N Y N Y -57.582 43.451 11.754 5.969  0.014  -0.798 O22 08M 2  
08M CA  C23 C 0 1 N N S Y N N -57.536 41.350 12.504 3.939  0.659  0.210  C23 08M 3  
08M N   N24 N 0 1 N N N Y Y N -56.738 41.074 11.293 3.893  1.671  -0.854 N24 08M 4  
08M C31 C31 C 0 1 N N N N N N -56.634 41.548 13.673 2.839  -0.377 -0.023 C31 08M 5  
08M C32 C32 C 0 1 N N N N N N -55.883 40.259 14.000 1.470  0.292  0.115  C32 08M 6  
08M C33 C33 C 0 1 N N N N N N -55.428 40.353 15.431 0.369  -0.744 -0.118 C33 08M 7  
08M N34 N34 N 0 1 N N N N N N -54.144 39.688 15.569 -0.942 -0.103 0.014  N34 08M 8  
08M C35 C35 C 0 1 N N N N N N -53.839 38.863 16.737 -2.066 -0.828 -0.151 C35 08M 9  
08M O36 O36 O 0 1 N N N N N N -54.543 38.889 17.707 -1.993 -2.013 -0.409 O36 08M 10 
08M C37 C37 C 0 1 Y N N N N N -52.442 38.293 16.829 -3.391 -0.179 -0.017 C37 08M 11 
08M N38 N38 N 0 1 Y N N N N N -51.657 38.359 15.728 -3.474 1.119  0.260  N38 08M 12 
08M C39 C39 C 0 1 Y N N N N N -50.487 37.744 15.791 -4.654 1.693  0.378  C39 08M 13 
08M C40 C40 C 0 1 Y N N N N N -49.913 37.500 17.027 -5.811 0.945  0.213  C40 08M 14 
08M N41 N41 N 0 1 Y N N N N N -50.682 37.424 18.104 -5.735 -0.345 -0.062 N41 08M 15 
08M C42 C42 C 0 1 Y N N N N N -51.956 37.897 18.058 -4.556 -0.927 -0.187 C42 08M 16 
08M HA  H18 H 0 1 N N N Y N N -58.214 40.507 12.702 3.786  1.141  1.176  H18 08M 17 
08M H   H19 H 0 1 N N N Y Y N -56.182 40.256 11.439 4.568  2.402  -0.688 H19 08M 18 
08M H24 H24 H 0 1 N N N N N N -55.907 42.340 13.438 2.939  -0.796 -1.025 H24 08M 19 
08M H25 H25 H 0 1 N N N N N N -57.234 41.848 14.545 2.929  -1.175 0.714  H25 08M 20 
08M H26 H26 H 0 1 N N N N N N -56.550 39.393 13.874 1.369  0.710  1.117  H26 08M 21 
08M H27 H27 H 0 1 N N N N N N -55.013 40.152 13.335 1.380  1.090  -0.623 H27 08M 22 
08M H28 H28 H 0 1 N N N N N N -55.327 41.411 15.716 0.470  -1.163 -1.120 H28 08M 23 
08M H29 H29 H 0 1 N N N N N N -56.167 39.866 16.085 0.459  -1.542 0.619  H29 08M 24 
08M H30 H30 H 0 1 N N N N N N -53.456 39.796 14.852 -1.000 0.843  0.220  H30 08M 25 
08M H31 H31 H 0 1 N N N N N N -49.984 37.435 14.886 -4.721 2.747  0.603  H31 08M 26 
08M H32 H32 H 0 1 N N N N N N -48.844 37.372 17.113 -6.777 1.418  0.311  H32 08M 27 
08M H33 H33 H 0 1 N N N N N N -52.564 37.960 18.949 -4.494 -1.980 -0.417 H33 08M 28 
08M H2  H2  H 0 1 N Y N Y Y N -57.351 40.926 10.517 4.032  1.249  -1.760 H2  08M 29 
08M OXT OXT O 0 1 N Y N Y N Y ?       ?      ?      5.715  -0.677 1.285  OXT 08M 30 
08M HXT HXT H 0 1 N Y N Y N Y ?       ?      ?      6.583  -1.099 1.229  HXT 08M 31 
# 
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 
08M N   CA  SING N N 1  
08M O   C   DOUB N N 2  
08M C   CA  SING N N 3  
08M CA  C31 SING N N 4  
08M C31 C32 SING N N 5  
08M C32 C33 SING N N 6  
08M C33 N34 SING N N 7  
08M N34 C35 SING N N 8  
08M N38 C39 DOUB Y N 9  
08M N38 C37 SING Y N 10 
08M C39 C40 SING Y N 11 
08M C35 C37 SING N N 12 
08M C35 O36 DOUB N N 13 
08M C37 C42 DOUB Y N 14 
08M C40 N41 DOUB Y N 15 
08M C42 N41 SING Y N 16 
08M CA  HA  SING N N 17 
08M N   H   SING N N 18 
08M C31 H24 SING N N 19 
08M C31 H25 SING N N 20 
08M C32 H26 SING N N 21 
08M C32 H27 SING N N 22 
08M C33 H28 SING N N 23 
08M C33 H29 SING N N 24 
08M N34 H30 SING N N 25 
08M C39 H31 SING N N 26 
08M C40 H32 SING N N 27 
08M C42 H33 SING N N 28 
08M N   H2  SING N N 29 
08M C   OXT SING N N 30 
08M OXT HXT SING N N 31 
# 
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 
08M SMILES           ACDLabs              12.01 "O=C(NCCCC(C(=O)O)N)c1nccnc1"                                                                                  
08M InChI            InChI                1.03  "InChI=1S/C10H14N4O3/c11-7(10(16)17)2-1-3-14-9(15)8-6-12-4-5-13-8/h4-7H,1-3,11H2,(H,14,15)(H,16,17)/t7-/m0/s1" 
08M InChIKey         InChI                1.03  GJGIGJGNECGMMN-ZETCQYMHSA-N                                                                                    
08M SMILES_CANONICAL CACTVS               3.370 "N[C@@H](CCCNC(=O)c1cnccn1)C(O)=O"                                                                             
08M SMILES           CACTVS               3.370 "N[CH](CCCNC(=O)c1cnccn1)C(O)=O"                                                                               
08M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cnc(cn1)C(=O)NCCC[C@@H](C(=O)O)N"                                                                           
08M SMILES           "OpenEye OEToolkits" 1.7.6 "c1cnc(cn1)C(=O)NCCCC(C(=O)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 
08M "SYSTEMATIC NAME" ACDLabs              12.01 "N~5~-(pyrazin-2-ylcarbonyl)-L-ornithine"                   
08M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-5-(pyrazin-2-ylcarbonylamino)pentanoic 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 
08M "Create component"      2011-10-13 RCSB 
08M "Modify parent residue" 2011-11-16 RCSB 
08M "Modify internal type"  2011-11-16 RCSB 
08M "Modify backbone"       2023-11-03 PDBE 
# 
