data_5KJ # _chem_comp.id 5KJ _chem_comp.name "N~5~-(N-hydroxycarbamimidoyl)-N~5~-methyl-L-ornithine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H16 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-13 _chem_comp.pdbx_modified_date 2013-05-10 _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 204.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5KJ _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 4FW0 _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 5KJ OA2 OA2 O 0 1 N N N 8.601 -4.056 23.786 -4.830 0.400 0.165 OA2 5KJ 1 5KJ C C C 0 1 N N N 9.125 -3.435 24.720 -3.980 -0.431 -0.053 C 5KJ 2 5KJ OA1 OA1 O 0 1 N N N 9.608 -4.047 25.693 -4.230 -1.727 0.195 OA1 5KJ 3 5KJ CA CA C 0 1 N N S 9.188 -1.918 24.731 -2.643 -0.015 -0.609 CA 5KJ 4 5KJ N N N 0 1 N N N 9.700 -1.537 26.028 -2.764 1.308 -1.236 N 5KJ 5 5KJ CB CB C 0 1 N N N 10.075 -1.356 23.592 -1.617 0.050 0.524 CB 5KJ 6 5KJ CG CG C 0 1 N N N 10.604 0.063 23.836 -0.234 0.351 -0.056 CG 5KJ 7 5KJ CD CD C 0 1 N N N 11.830 0.274 22.945 0.792 0.416 1.077 CD 5KJ 8 5KJ NE NE N 0 1 N N N 12.853 1.037 23.670 2.116 0.704 0.521 NE 5KJ 9 5KJ C1 C1 C 0 1 N N N 12.548 2.465 23.566 2.561 2.092 0.369 C1 5KJ 10 5KJ CZ CZ C 0 1 N N N 14.074 0.769 23.151 2.942 -0.328 0.142 CZ 5KJ 11 5KJ NH1 NH1 N 0 1 N N N 14.796 -0.236 23.532 2.546 -1.562 0.277 NH1 5KJ 12 5KJ NH2 NH2 N 0 1 N N N 14.525 1.577 22.194 4.185 -0.058 -0.380 NH2 5KJ 13 5KJ OH OH O 0 1 N N N 14.879 0.997 20.980 5.035 -1.120 -0.770 OH 5KJ 14 5KJ H1 H1 H 0 1 N N N 9.495 -4.982 25.567 -5.103 -1.946 0.547 H1 5KJ 15 5KJ H2 H2 H 0 1 N N N 8.170 -1.522 24.604 -2.317 -0.741 -1.354 H2 5KJ 16 5KJ H3 H3 H 0 1 N N N 9.110 -1.912 26.743 -3.066 2.000 -0.566 H3 5KJ 17 5KJ H4 H4 H 0 1 N N N 10.627 -1.895 26.139 -1.897 1.582 -1.673 H4 5KJ 18 5KJ H6 H6 H 0 1 N N N 9.480 -1.346 22.667 -1.897 0.839 1.223 H6 5KJ 19 5KJ H7 H7 H 0 1 N N N 10.938 -2.027 23.466 -1.592 -0.906 1.046 H7 5KJ 20 5KJ H8 H8 H 0 1 N N N 10.887 0.179 24.893 0.046 -0.437 -0.755 H8 5KJ 21 5KJ H9 H9 H 0 1 N N N 9.827 0.799 23.582 -0.259 1.308 -0.579 H9 5KJ 22 5KJ H10 H10 H 0 1 N N N 11.533 0.829 22.043 0.512 1.204 1.776 H10 5KJ 23 5KJ H11 H11 H 0 1 N N N 12.242 -0.704 22.655 0.817 -0.540 1.599 H11 5KJ 24 5KJ H12 H12 H 0 1 N N N 13.311 3.044 24.107 3.073 2.410 1.276 H12 5KJ 25 5KJ H13 H13 H 0 1 N N N 12.545 2.763 22.507 3.243 2.164 -0.478 H13 5KJ 26 5KJ H14 H14 H 0 1 N N N 11.559 2.661 24.005 1.697 2.733 0.195 H14 5KJ 27 5KJ H15 H15 H 0 1 N N N 14.343 -0.774 24.243 1.669 -1.753 0.645 H15 5KJ 28 5KJ H17 H17 H 0 1 N N N 14.606 2.563 22.342 4.479 0.861 -0.481 H17 5KJ 29 5KJ H18 H18 H 0 1 N N N 15.183 1.671 20.383 5.887 -0.832 -1.125 H18 5KJ 30 # 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 5KJ OH NH2 SING N N 1 5KJ NH2 CZ SING N N 2 5KJ CD NE SING N N 3 5KJ CD CG SING N N 4 5KJ CZ NH1 DOUB N N 5 5KJ CZ NE SING N N 6 5KJ C1 NE SING N N 7 5KJ CB CG SING N N 8 5KJ CB CA SING N N 9 5KJ OA2 C DOUB N N 10 5KJ C CA SING N N 11 5KJ C OA1 SING N N 12 5KJ CA N SING N N 13 5KJ OA1 H1 SING N N 14 5KJ CA H2 SING N N 15 5KJ N H3 SING N N 16 5KJ N H4 SING N N 17 5KJ CB H6 SING N N 18 5KJ CB H7 SING N N 19 5KJ CG H8 SING N N 20 5KJ CG H9 SING N N 21 5KJ CD H10 SING N N 22 5KJ CD H11 SING N N 23 5KJ C1 H12 SING N N 24 5KJ C1 H13 SING N N 25 5KJ C1 H14 SING N N 26 5KJ NH1 H15 SING N N 27 5KJ NH2 H17 SING N N 28 5KJ OH H18 SING N N 29 # 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 5KJ SMILES ACDLabs 12.01 "O=C(O)C(N)CCCN(C(=[N@H])NO)C" 5KJ InChI InChI 1.03 "InChI=1S/C7H16N4O3/c1-11(7(9)10-14)4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H2,9,10)(H,12,13)/t5-/m0/s1" 5KJ InChIKey InChI 1.03 AUQNEMXAWPGGNP-YFKPBYRVSA-N 5KJ SMILES_CANONICAL CACTVS 3.370 "CN(CCC[C@H](N)C(O)=O)C(=N)NO" 5KJ SMILES CACTVS 3.370 "CN(CCC[CH](N)C(O)=O)C(=N)NO" 5KJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\NO)/N(C)CCC[C@@H](C(=O)O)N" 5KJ SMILES "OpenEye OEToolkits" 1.7.6 "CN(CCCC(C(=O)O)N)C(=N)NO" # 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 5KJ "SYSTEMATIC NAME" ACDLabs 12.01 "N~5~-(N-hydroxycarbamimidoyl)-N~5~-methyl-L-ornithine" 5KJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-5-[methyl-(N-oxidanylcarbamimidoyl)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 5KJ "Create component" 2012-07-13 RCSB 5KJ "Initial release" 2013-05-15 RCSB #