data_3KJ # _chem_comp.id 3KJ _chem_comp.name "N~5~-(N-hydroxy-N-methylcarbamimidoyl)-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 3KJ _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 4FVY _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 3KJ OA1 OA1 O 0 1 N N N 9.223 -3.840 25.502 -4.742 -1.015 -1.130 OA1 3KJ 1 3KJ C C C 0 1 N N N 8.938 -3.065 24.559 -4.341 -0.205 -0.137 C 3KJ 2 3KJ OA2 OA2 O 0 1 N N N 8.518 -3.493 23.465 -5.015 -0.093 0.860 OA2 3KJ 3 3KJ CA CA C 0 1 N N S 9.110 -1.565 24.744 -3.052 0.563 -0.265 CA 3KJ 4 3KJ N N N 0 1 N N N 9.505 -1.281 26.128 -3.062 1.697 0.670 N 3KJ 5 3KJ CB CB C 0 1 N N N 10.165 -0.969 23.801 -1.874 -0.357 0.062 CB 3KJ 6 3KJ CG CG C 0 1 N N N 10.375 0.528 24.078 -0.561 0.386 -0.189 CG 3KJ 7 3KJ CD CD C 0 1 N N N 11.610 1.114 23.404 0.617 -0.534 0.139 CD 3KJ 8 3KJ NE NE N 0 1 N N N 12.753 0.310 23.810 1.875 0.177 -0.101 NE 3KJ 9 3KJ CZ CZ C 0 1 N N N 13.950 0.283 23.217 3.075 -0.453 0.125 CZ 3KJ 10 3KJ NH1 NH1 N 0 1 N N N 14.850 -0.493 23.672 3.095 -1.684 0.553 NH1 3KJ 11 3KJ NH2 NH2 N 0 1 N N N 14.204 1.082 22.163 4.256 0.215 -0.100 NH2 3KJ 12 3KJ C1 C1 C 0 1 N N N 13.846 2.499 22.121 5.535 -0.457 0.141 C1 3KJ 13 3KJ OH OH O 0 1 N N N 15.414 0.820 21.535 4.235 1.552 -0.566 OH 3KJ 14 3KJ H1 H1 H 0 1 N N N 9.066 -4.738 25.233 -5.576 -1.487 -1.001 H1 3KJ 15 3KJ H2 H2 H 0 1 N N N 8.147 -1.076 24.536 -2.950 0.935 -1.285 H2 3KJ 16 3KJ H3 H3 H 0 1 N N N 8.826 -1.664 26.754 -3.155 1.378 1.623 H3 3KJ 17 3KJ H4 H4 H 0 1 N N N 10.397 -1.694 26.311 -2.236 2.265 0.558 H4 3KJ 18 3KJ H6 H6 H 0 1 N N N 9.831 -1.098 22.761 -1.928 -0.657 1.109 H6 3KJ 19 3KJ H7 H7 H 0 1 N N N 11.118 -1.498 23.948 -1.918 -1.242 -0.573 H7 3KJ 20 3KJ H8 H8 H 0 1 N N N 10.474 0.669 25.164 -0.507 0.687 -1.235 H8 3KJ 21 3KJ H9 H9 H 0 1 N N N 9.491 1.074 23.717 -0.517 1.271 0.446 H9 3KJ 22 3KJ H10 H10 H 0 1 N N N 11.752 2.157 23.723 0.563 -0.835 1.185 H10 3KJ 23 3KJ H11 H11 H 0 1 N N N 11.494 1.077 22.311 0.573 -1.419 -0.496 H11 3KJ 24 3KJ H12 H12 H 0 1 N N N 12.631 -0.279 24.609 1.860 1.094 -0.420 H12 3KJ 25 3KJ H13 H13 H 0 1 N N N 14.530 -1.015 24.462 2.262 -2.155 0.712 H13 3KJ 26 3KJ H15 H15 H 0 1 N N N 12.883 2.650 22.631 5.352 -1.472 0.493 H15 3KJ 27 3KJ H16 H16 H 0 1 N N N 14.625 3.089 22.627 6.108 -0.491 -0.786 H16 3KJ 28 3KJ H17 H17 H 0 1 N N N 13.761 2.825 21.074 6.098 0.093 0.895 H17 3KJ 29 3KJ H18 H18 H 0 1 N N N 15.604 -0.109 21.588 5.112 1.938 -0.694 H18 3KJ 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 3KJ OH NH2 SING N N 1 3KJ C1 NH2 SING N N 2 3KJ NH2 CZ SING N N 3 3KJ CZ NH1 DOUB N N 4 3KJ CZ NE SING N N 5 3KJ CD NE SING N N 6 3KJ CD CG SING N N 7 3KJ OA2 C DOUB N N 8 3KJ CB CG SING N N 9 3KJ CB CA SING N N 10 3KJ C CA SING N N 11 3KJ C OA1 SING N N 12 3KJ CA N SING N N 13 3KJ OA1 H1 SING N N 14 3KJ CA H2 SING N N 15 3KJ N H3 SING N N 16 3KJ N H4 SING N N 17 3KJ CB H6 SING N N 18 3KJ CB H7 SING N N 19 3KJ CG H8 SING N N 20 3KJ CG H9 SING N N 21 3KJ CD H10 SING N N 22 3KJ CD H11 SING N N 23 3KJ NE H12 SING N N 24 3KJ NH1 H13 SING N N 25 3KJ C1 H15 SING N N 26 3KJ C1 H16 SING N N 27 3KJ C1 H17 SING N N 28 3KJ 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 3KJ SMILES ACDLabs 12.01 "O=C(O)C(N)CCCNC(=[N@H])N(O)C" 3KJ InChI InChI 1.03 "InChI=1S/C7H16N4O3/c1-11(14)7(9)10-4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H2,9,10)(H,12,13)/t5-/m0/s1" 3KJ InChIKey InChI 1.03 BNNZGZKJTQTHNK-YFKPBYRVSA-N 3KJ SMILES_CANONICAL CACTVS 3.370 "CN(O)C(=N)NCCC[C@H](N)C(O)=O" 3KJ SMILES CACTVS 3.370 "CN(O)C(=N)NCCC[CH](N)C(O)=O" 3KJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/NCCC[C@@H](C(=O)O)N)\N(C)O" 3KJ SMILES "OpenEye OEToolkits" 1.7.6 "CN(C(=N)NCCCC(C(=O)O)N)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 3KJ "SYSTEMATIC NAME" ACDLabs 12.01 "N~5~-(N-hydroxy-N-methylcarbamimidoyl)-L-ornithine" 3KJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-5-[(N-methyl-N-oxidanyl-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 3KJ "Create component" 2012-07-13 RCSB 3KJ "Initial release" 2013-05-15 RCSB #