data_2KJ # _chem_comp.id 2KJ _chem_comp.name "N~5~-(N-ethoxycarbamimidoyl)-L-ornithine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H18 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 218.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2KJ _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 4FVX _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 2KJ OA2 OA2 O 0 1 N N N 17.818 -2.268 57.032 5.690 -0.024 0.883 OA2 2KJ 1 2KJ C C C 0 1 N N N 17.628 -1.451 57.948 5.023 0.250 -0.087 C 2KJ 2 2KJ OA1 OA1 O 0 1 N N N 18.126 -1.669 59.058 5.413 1.232 -0.914 OA1 2KJ 3 2KJ CA CA C 0 1 N N S 16.808 -0.215 57.705 3.757 -0.516 -0.371 CA 2KJ 4 2KJ N N N 0 1 N N N 16.321 -0.241 56.332 3.790 -1.800 0.343 N 2KJ 5 2KJ CB CB C 0 1 N N N 15.616 -0.168 58.671 2.551 0.299 0.101 CB 2KJ 6 2KJ CG CG C 0 1 N N N 14.961 1.195 58.531 1.262 -0.421 -0.299 CG 2KJ 7 2KJ CD CD C 0 1 N N N 13.501 1.131 58.973 0.056 0.394 0.172 CD 2KJ 8 2KJ NE NE N 0 1 N N N 12.797 -0.073 58.536 -1.179 -0.294 -0.211 NE 2KJ 9 2KJ CZ CZ C 0 1 N N N 11.579 -0.335 59.024 -2.399 0.253 0.108 CZ 2KJ 10 2KJ NH2 NH2 N 0 1 N N N 11.038 -1.457 58.797 -2.457 1.385 0.752 NH2 2KJ 11 2KJ NH1 NH1 N 0 1 N N N 10.968 0.631 59.724 -3.558 -0.393 -0.251 NH1 2KJ 12 2KJ OH OH O 0 1 N N N 10.519 0.458 61.075 -4.815 0.170 0.078 OH 2KJ 13 2KJ C2 C2 C 0 1 N N N 10.514 1.587 61.989 -5.932 -0.607 -0.356 C2 2KJ 14 2KJ C1 C1 C 0 1 N N N 11.914 1.862 62.522 -7.230 0.094 0.051 C1 2KJ 15 2KJ H1 H1 H 0 1 N N N 18.610 -2.486 59.033 6.234 1.692 -0.692 H1 2KJ 16 2KJ H2 H2 H 0 1 N N N 17.434 0.675 57.866 3.676 -0.699 -1.442 H2 2KJ 17 2KJ H3 H3 H 0 1 N N N 15.773 0.577 56.157 3.866 -1.657 1.339 H3 2KJ 18 2KJ H4 H4 H 0 1 N N N 17.098 -0.263 55.703 2.982 -2.360 0.118 H4 2KJ 19 2KJ H6 H6 H 0 1 N N N 14.895 -0.958 58.415 2.586 0.405 1.185 H6 2KJ 20 2KJ H7 H7 H 0 1 N N N 15.965 -0.311 59.704 2.576 1.285 -0.363 H7 2KJ 21 2KJ H8 H8 H 0 1 N N N 15.498 1.922 59.158 1.227 -0.528 -1.384 H8 2KJ 22 2KJ H9 H9 H 0 1 N N N 15.008 1.513 57.479 1.237 -1.407 0.164 H9 2KJ 23 2KJ H10 H10 H 0 1 N N N 13.471 1.169 60.072 0.091 0.501 1.256 H10 2KJ 24 2KJ H11 H11 H 0 1 N N N 12.977 2.006 58.561 0.080 1.381 -0.291 H11 2KJ 25 2KJ H12 H12 H 0 1 N N N 13.222 -0.695 57.878 -1.136 -1.137 -0.690 H12 2KJ 26 2KJ H13 H13 H 0 1 N N N 10.124 -1.520 59.198 -3.318 1.771 0.978 H13 2KJ 27 2KJ H15 H15 H 0 1 N N N 10.818 1.516 59.283 -3.515 -1.236 -0.730 H15 2KJ 28 2KJ H16 H16 H 0 1 N N N 10.149 2.479 61.458 -5.902 -0.713 -1.441 H16 2KJ 29 2KJ H17 H17 H 0 1 N N N 9.845 1.364 62.833 -5.891 -1.593 0.107 H17 2KJ 30 2KJ H18 H18 H 0 1 N N N 11.883 2.720 63.210 -8.082 -0.499 -0.280 H18 2KJ 31 2KJ H19 H19 H 0 1 N N N 12.283 0.975 63.058 -7.261 0.200 1.135 H19 2KJ 32 2KJ H20 H20 H 0 1 N N N 12.588 2.090 61.683 -7.271 1.080 -0.412 H20 2KJ 33 # 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 2KJ N CA SING N N 1 2KJ OA2 C DOUB N N 2 2KJ CA C SING N N 3 2KJ CA CB SING N N 4 2KJ C OA1 SING N N 5 2KJ CG CB SING N N 6 2KJ CG CD SING N N 7 2KJ NE CD SING N N 8 2KJ NE CZ SING N N 9 2KJ NH2 CZ DOUB N N 10 2KJ CZ NH1 SING N N 11 2KJ NH1 OH SING N N 12 2KJ OH C2 SING N N 13 2KJ C2 C1 SING N N 14 2KJ OA1 H1 SING N N 15 2KJ CA H2 SING N N 16 2KJ N H3 SING N N 17 2KJ N H4 SING N N 18 2KJ CB H6 SING N N 19 2KJ CB H7 SING N N 20 2KJ CG H8 SING N N 21 2KJ CG H9 SING N N 22 2KJ CD H10 SING N N 23 2KJ CD H11 SING N N 24 2KJ NE H12 SING N N 25 2KJ NH2 H13 SING N N 26 2KJ NH1 H15 SING N N 27 2KJ C2 H16 SING N N 28 2KJ C2 H17 SING N N 29 2KJ C1 H18 SING N N 30 2KJ C1 H19 SING N N 31 2KJ C1 H20 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 2KJ SMILES ACDLabs 12.01 "O=C(O)C(N)CCCNC(=[N@H])NOCC" 2KJ InChI InChI 1.03 "InChI=1S/C8H18N4O3/c1-2-15-12-8(10)11-5-3-4-6(9)7(13)14/h6H,2-5,9H2,1H3,(H,13,14)(H3,10,11,12)/t6-/m0/s1" 2KJ InChIKey InChI 1.03 RVVPNRVWAPOQMA-LURJTMIESA-N 2KJ SMILES_CANONICAL CACTVS 3.370 "CCONC(=N)NCCC[C@H](N)C(O)=O" 2KJ SMILES CACTVS 3.370 "CCONC(=N)NCCC[CH](N)C(O)=O" 2KJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\NCCC[C@@H](C(=O)O)N)/NOCC" 2KJ SMILES "OpenEye OEToolkits" 1.7.6 "CCONC(=N)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 2KJ "SYSTEMATIC NAME" ACDLabs 12.01 "N~5~-(N-ethoxycarbamimidoyl)-L-ornithine" 2KJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-5-[(N-ethoxycarbamimidoyl)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 2KJ "Create component" 2012-07-13 RCSB 2KJ "Initial release" 2013-05-15 RCSB #