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 #