data_C67 # _chem_comp.id C67 _chem_comp.name "N~5~-[N-(2-carboxyethyl)carbamimidoyl]-L-ornithine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H18 N4 O4" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-13 _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 246.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C67 _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 6AZL _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 C67 N N N 0 1 N N N Y Y N -28.451 35.815 -31.333 4.722 1.748 -0.581 N C67 1 C67 CA CA C 0 1 N N S Y N N -28.496 35.699 -29.837 4.692 0.574 0.302 CA C67 2 C67 C C C 0 1 N N N Y N Y -27.786 34.403 -29.405 5.961 -0.219 0.127 C C67 3 C67 O O O 0 1 N N N Y N Y -28.120 33.774 -28.416 6.629 -0.078 -0.869 O C67 4 C67 CB CB C 0 1 N N N N N N -29.914 35.695 -29.252 3.490 -0.302 -0.055 CB C67 5 C67 CG CG C 0 1 N N N N N N -30.664 37.009 -29.444 2.197 0.460 0.240 CG C67 6 C67 CD CD C 0 1 N N N N N N -31.856 37.059 -28.488 0.995 -0.417 -0.117 CD C67 7 C67 NE NE N 0 1 N N N N N N -32.674 38.304 -28.696 -0.243 0.313 0.166 NE C67 8 C67 CZ CZ C 0 1 N N N N N N -33.559 38.696 -27.921 -1.461 -0.277 -0.078 CZ C67 9 C67 NH1 NH1 N 0 1 N N N N N N -33.826 38.036 -26.876 -1.513 -1.487 -0.560 NH1 C67 10 C67 NH2 NH2 N 0 1 N N N N N N -34.296 39.923 -28.220 -2.623 0.408 0.188 NH2 C67 11 C67 C01 C01 C 0 1 N N N N N N -35.302 40.937 -30.208 -5.042 0.747 0.308 C01 C67 12 C67 C02 C02 C 0 1 N N N N N N -34.004 40.697 -29.423 -3.920 -0.222 -0.071 C02 C67 13 C67 C03 C03 C 0 1 N N N N N N -35.701 42.354 -30.352 -6.376 0.100 0.041 C03 C67 14 C67 O02 O02 O 0 1 N N N N N N -34.766 43.273 -30.307 -7.511 0.768 0.300 O02 C67 15 C67 O03 O03 O 0 1 N N N N N N -36.856 42.660 -30.507 -6.425 -1.022 -0.407 O03 C67 16 C67 H H1 H 0 1 N N N Y Y N -28.912 36.656 -31.617 5.469 2.375 -0.324 H1 C67 17 C67 H2 H2 H 0 1 N Y N Y Y N -27.499 35.838 -31.637 4.800 1.470 -1.548 H2 C67 18 C67 HA H4 H 0 1 N N N Y N N -27.949 36.549 -29.403 4.607 0.901 1.338 H4 C67 19 C67 H6 H6 H 0 1 N N N N N N -30.488 34.894 -29.740 3.528 -0.557 -1.115 H6 C67 20 C67 H7 H7 H 0 1 N N N N N N -29.843 35.491 -28.173 3.517 -1.216 0.539 H7 C67 21 C67 H8 H8 H 0 1 N N N N N N -29.989 37.851 -29.233 2.159 0.714 1.300 H8 C67 22 C67 H9 H9 H 0 1 N N N N N N -31.023 37.078 -30.482 2.170 1.374 -0.354 H9 C67 23 C67 H10 H10 H 0 1 N N N N N N -32.492 36.179 -28.663 1.033 -0.671 -1.176 H10 C67 24 C67 H11 H11 H 0 1 N N N N N N -31.485 37.043 -27.452 1.022 -1.330 0.477 H11 C67 25 C67 H12 H12 H 0 1 N N N N N N -32.492 38.851 -29.513 -0.205 1.214 0.525 H12 C67 26 C67 H13 H13 H 0 1 N N N N N N -34.558 38.459 -26.342 -2.372 -1.904 -0.732 H13 C67 27 C67 H14 H14 H 0 1 N N N N N N -35.009 40.236 -27.593 -2.584 1.308 0.547 H14 C67 28 C67 H15 H15 H 0 1 N N N N N N -36.115 40.406 -29.691 -4.964 0.997 1.366 H15 C67 29 C67 H16 H16 H 0 1 N N N N N N -35.172 40.516 -31.216 -4.954 1.656 -0.287 H16 C67 30 C67 H17 H17 H 0 1 N N N N N N -33.293 40.142 -30.052 -3.997 -0.471 -1.130 H17 C67 31 C67 H18 H18 H 0 1 N N N N N N -33.564 41.664 -29.138 -4.008 -1.131 0.524 H18 C67 32 C67 H19 H19 H 0 1 N N N N N N -35.160 44.131 -30.412 -8.342 0.312 0.113 H19 C67 33 C67 OXT O1 O 0 1 N Y N Y N Y -26.777 34.019 -30.175 6.350 -1.082 1.079 O1 C67 34 C67 HXT H3 H 0 1 N Y N Y N Y -26.399 33.220 -29.827 7.171 -1.567 0.923 H3 C67 35 # 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 C67 N CA SING N N 1 C67 O03 C03 DOUB N N 2 C67 C03 O02 SING N N 3 C67 C03 C01 SING N N 4 C67 C01 C02 SING N N 5 C67 CA C SING N N 6 C67 CA CB SING N N 7 C67 CG CB SING N N 8 C67 CG CD SING N N 9 C67 C02 NH2 SING N N 10 C67 C O DOUB N N 11 C67 NE CD SING N N 12 C67 NE CZ SING N N 13 C67 NH2 CZ SING N N 14 C67 CZ NH1 DOUB N N 15 C67 N H SING N N 16 C67 N H2 SING N N 17 C67 CA HA SING N N 18 C67 CB H6 SING N N 19 C67 CB H7 SING N N 20 C67 CG H8 SING N N 21 C67 CG H9 SING N N 22 C67 CD H10 SING N N 23 C67 CD H11 SING N N 24 C67 NE H12 SING N N 25 C67 NH1 H13 SING N N 26 C67 NH2 H14 SING N N 27 C67 C01 H15 SING N N 28 C67 C01 H16 SING N N 29 C67 C02 H17 SING N N 30 C67 C02 H18 SING N N 31 C67 O02 H19 SING N N 32 C67 C OXT SING N N 33 C67 OXT HXT SING N N 34 # 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 C67 SMILES ACDLabs 12.01 "NC(C(=O)O)CCCN\C(=N)NCCC(O)=O" C67 InChI InChI 1.03 "InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-5-3-7(14)15/h6H,1-5,10H2,(H,14,15)(H,16,17)(H3,11,12,13)/t6-/m0/s1" C67 InChIKey InChI 1.03 SGNRWCNMYREATQ-LURJTMIESA-N C67 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCNC(=N)NCCC(O)=O)C(O)=O" C67 SMILES CACTVS 3.385 "N[CH](CCCNC(=N)NCCC(O)=O)C(O)=O" C67 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\NCCC[C@@H](C(=O)O)N)/NCCC(=O)O" C67 SMILES "OpenEye OEToolkits" 2.0.6 "C(CC(C(=O)O)N)CNC(=N)NCCC(=O)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 C67 "SYSTEMATIC NAME" ACDLabs 12.01 "N~5~-[N-(2-carboxyethyl)carbamimidoyl]-L-ornithine" C67 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-5-[[~{N}-(3-hydroxy-3-oxopropyl)carbamimidoyl]amino]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 C67 "Create component" 2017-09-13 RCSB C67 "Initial release" 2017-12-13 RCSB C67 "Modify backbone" 2023-11-03 PDBE #