data_IOR # _chem_comp.id IOR _chem_comp.name "N~5~-[(5R)-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl]-L-ornithine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H16 N4 O3" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-28 _chem_comp.pdbx_modified_date 2014-06-20 _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 228.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IOR _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 2MOV _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 IOR N N N 0 1 N N N 10.712 -2.050 -5.196 -3.970 1.507 0.851 N IOR 1 IOR CA CA C 0 1 N N S 9.722 -3.126 -5.313 -3.793 0.516 -0.219 CA IOR 2 IOR C C C 0 1 N N N 9.923 -4.162 -4.247 -4.936 -0.465 -0.189 C IOR 3 IOR O O O 0 1 N N N 11.001 -4.206 -3.644 -5.598 -0.590 0.814 O IOR 4 IOR CB CB C 0 1 N N N 9.956 -3.903 -6.677 -2.474 -0.231 -0.010 CB IOR 5 IOR CG CG C 0 1 N N N 11.392 -4.385 -6.699 -1.306 0.745 -0.165 CG IOR 6 IOR CD CD C 0 1 N N N 12.277 -3.755 -7.658 0.013 -0.002 0.044 CD IOR 7 IOR NE NE N 0 1 N N N 11.655 -4.045 -8.914 1.132 0.932 -0.104 NE IOR 8 IOR C1 C1 C 0 1 N N N 11.075 -3.050 -9.594 2.412 0.490 0.040 C1 IOR 9 IOR N5 N5 N 0 1 N N N 11.080 -1.759 -9.133 2.730 -0.758 0.312 N5 IOR 10 IOR N2 N2 N 0 1 N N N 10.393 -3.139 -10.822 3.508 1.288 -0.086 N2 IOR 11 IOR C4 C4 C 0 1 N N N 10.151 -1.085 -9.943 4.044 -0.941 0.404 C4 IOR 12 IOR O4 O4 O 0 1 N N N 10.213 0.327 -10.006 4.623 -1.983 0.643 O4 IOR 13 IOR C3 C3 C 0 1 N N R 10.108 -1.817 -11.258 4.673 0.412 0.139 C3 IOR 14 IOR C6 C6 C 0 1 N N N 11.269 -1.339 -12.141 5.562 0.366 -1.106 C6 IOR 15 IOR H H H 0 1 N N N 10.569 -1.557 -4.338 -4.802 2.058 0.700 H IOR 16 IOR H2 H1 H 0 1 N Y N 11.632 -2.441 -5.206 -3.990 1.062 1.756 H1 IOR 17 IOR HA HA H 0 1 N N N 8.696 -2.730 -5.285 -3.775 1.023 -1.184 HA IOR 18 IOR HB3 HB3 H 0 1 N N N 9.775 -3.228 -7.527 -2.456 -0.663 0.990 HB3 IOR 19 IOR HB2 HB2 H 0 1 N N N 9.272 -4.763 -6.739 -2.385 -1.025 -0.751 HB2 IOR 20 IOR HG3 HG3 H 0 1 N N N 11.378 -5.463 -6.917 -1.324 1.178 -1.165 HG3 IOR 21 IOR HG2 HG2 H 0 1 N N N 11.814 -4.219 -5.697 -1.395 1.539 0.576 HG2 IOR 22 IOR HD3 HD3 H 0 1 N N N 13.287 -4.189 -7.608 0.031 -0.434 1.044 HD3 IOR 23 IOR HD2 HD2 H 0 1 N N N 12.335 -2.670 -7.488 0.102 -0.796 -0.697 HD2 IOR 24 IOR HE HE H 0 1 N N N 11.654 -4.977 -9.277 0.961 1.866 -0.305 HE IOR 25 IOR H5 H5 H 0 1 N N N 10.152 -3.982 -11.302 3.520 2.237 -0.284 H5 IOR 26 IOR H3 H3 H 0 1 N N N 9.137 -1.715 -11.764 5.242 0.745 1.007 H3 IOR 27 IOR H63 H63 H 0 1 N N N 11.068 -0.315 -12.490 5.915 1.370 -1.338 H63 IOR 28 IOR H61 H61 H 0 1 N N N 12.202 -1.351 -11.558 6.416 -0.285 -0.919 H61 IOR 29 IOR H62 H62 H 0 1 N N N 11.370 -2.008 -13.008 4.988 -0.021 -1.948 H62 IOR 30 IOR OXT OXT O 0 1 N Y N ? ? ? -5.219 -1.201 -1.276 OXT IOR 31 IOR HXT HXT H 0 1 N Y N ? ? ? -5.962 -1.816 -1.208 HXT IOR 32 # 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 IOR C6 C3 SING N N 1 IOR C3 N2 SING N N 2 IOR C3 C4 SING N N 3 IOR N2 C1 SING N N 4 IOR O4 C4 DOUB N N 5 IOR C4 N5 SING N N 6 IOR C1 N5 DOUB N N 7 IOR C1 NE SING N N 8 IOR NE CD SING N N 9 IOR CD CG SING N N 10 IOR CG CB SING N N 11 IOR CB CA SING N N 12 IOR CA N SING N N 13 IOR CA C SING N N 14 IOR C O DOUB N N 15 IOR N H SING N N 16 IOR N H2 SING N N 17 IOR CA HA SING N N 18 IOR CB HB3 SING N N 19 IOR CB HB2 SING N N 20 IOR CG HG3 SING N N 21 IOR CG HG2 SING N N 22 IOR CD HD3 SING N N 23 IOR CD HD2 SING N N 24 IOR NE HE SING N N 25 IOR N2 H5 SING N N 26 IOR C3 H3 SING N N 27 IOR C6 H63 SING N N 28 IOR C6 H61 SING N N 29 IOR C6 H62 SING N N 30 IOR C OXT SING N N 31 IOR OXT HXT 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 IOR SMILES ACDLabs 12.01 "O=C1N=C(NCCCC(C(=O)O)N)NC1C" IOR InChI InChI 1.03 "InChI=1S/C9H16N4O3/c1-5-7(14)13-9(12-5)11-4-2-3-6(10)8(15)16/h5-6H,2-4,10H2,1H3,(H,15,16)(H2,11,12,13,14)/t5-,6+/m1/s1" IOR InChIKey InChI 1.03 KGQMQNPFMOBJCY-RITPCOANSA-N IOR SMILES_CANONICAL CACTVS 3.385 "C[C@H]1NC(=NC1=O)NCCC[C@H](N)C(O)=O" IOR SMILES CACTVS 3.385 "C[CH]1NC(=NC1=O)NCCC[CH](N)C(O)=O" IOR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1C(=O)N=C(N1)NCCC[C@@H](C(=O)O)N" IOR SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(=O)N=C(N1)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 IOR "SYSTEMATIC NAME" ACDLabs 12.01 "N~5~-[(5R)-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl]-L-ornithine" IOR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-5-[[(5R)-5-methyl-4-oxidanylidene-1,5-dihydroimidazol-2-yl]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 IOR "Create component" 2014-05-28 RCSB IOR "Initial release" 2014-06-25 RCSB #