data_1KJ # _chem_comp.id 1KJ _chem_comp.name "N~5~-(N-methoxycarbamimidoyl)-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 1KJ _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 4FVW _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 1KJ OA2 OA2 O 0 1 N N N 9.275 -3.927 25.690 -4.895 -1.217 -0.926 OA2 1KJ 1 1KJ C C C 0 1 N N N 8.985 -3.165 24.741 -4.506 -0.236 -0.097 C 1KJ 2 1KJ OA1 OA1 O 0 1 N N N 8.546 -3.620 23.647 -5.174 0.037 0.872 OA1 1KJ 3 1KJ CA CA C 0 1 N N S 9.170 -1.668 24.955 -3.235 0.525 -0.373 CA 1KJ 4 1KJ N N N 0 1 N N N 9.702 -1.434 26.311 -3.264 1.805 0.346 N 1KJ 5 1KJ CB CB C 0 1 N N N 10.174 -1.097 23.944 -2.034 -0.298 0.098 CB 1KJ 6 1KJ CG CG C 0 1 N N N 10.395 0.421 24.072 -0.740 0.416 -0.294 CG 1KJ 7 1KJ CD CD C 0 1 N N N 11.775 0.818 23.529 0.460 -0.407 0.177 CD 1KJ 8 1KJ NE NE N 0 1 N N N 12.840 -0.074 23.982 1.700 0.278 -0.199 NE 1KJ 9 1KJ CZ CZ C 0 1 N N N 14.104 0.143 23.643 2.916 -0.277 0.122 CZ 1KJ 10 1KJ NH2 NH2 N 0 1 N N N 15.119 -0.651 23.962 2.966 -1.412 0.762 NH2 1KJ 11 1KJ NH1 NH1 N 0 1 N N N 14.345 1.232 22.930 4.079 0.365 -0.230 NH1 1KJ 12 1KJ OH OH O 0 1 N N N 14.541 1.029 21.656 5.332 -0.207 0.100 OH 1KJ 13 1KJ C1 C1 C 0 1 N N N 14.169 2.206 20.927 6.455 0.567 -0.327 C1 1KJ 14 1KJ H1 H1 H 0 1 N N N 9.110 -4.827 25.435 -5.717 -1.677 -0.707 H1 1KJ 15 1KJ H2 H2 H 0 1 N N N 8.203 -1.158 24.835 -3.149 0.711 -1.444 H2 1KJ 16 1KJ H3 H3 H 0 1 N N N 9.063 -1.799 26.988 -4.010 2.394 0.007 H3 1KJ 17 1KJ H4 H4 H 0 1 N N N 10.586 -1.893 26.406 -3.343 1.659 1.341 H4 1KJ 18 1KJ H6 H6 H 0 1 N N N 9.803 -1.308 22.930 -2.074 -0.410 1.182 H6 1KJ 19 1KJ H7 H7 H 0 1 N N N 11.140 -1.601 24.093 -2.062 -1.283 -0.369 H7 1KJ 20 1KJ H8 H8 H 0 1 N N N 10.328 0.707 25.132 -0.701 0.528 -1.378 H8 1KJ 21 1KJ H9 H9 H 0 1 N N N 9.617 0.948 23.500 -0.712 1.401 0.173 H9 1KJ 22 1KJ H10 H10 H 0 1 N N N 12.005 1.839 23.866 0.421 -0.518 1.261 H10 1KJ 23 1KJ H11 H11 H 0 1 N N N 11.740 0.794 22.430 0.432 -1.391 -0.290 H11 1KJ 24 1KJ H12 H12 H 0 1 N N N 12.612 -0.860 24.556 1.663 1.122 -0.674 H12 1KJ 25 1KJ H13 H13 H 0 1 N N N 14.822 -1.444 24.494 2.146 -1.865 1.010 H13 1KJ 26 1KJ H15 H15 H 0 1 N N N 14.375 2.144 23.338 4.042 1.209 -0.706 H15 1KJ 27 1KJ H16 H16 H 0 1 N N N 14.333 2.039 19.852 6.428 0.678 -1.411 H16 1KJ 28 1KJ H17 H17 H 0 1 N N N 13.106 2.427 21.106 6.417 1.551 0.140 H17 1KJ 29 1KJ H18 H18 H 0 1 N N N 14.782 3.055 21.264 7.376 0.062 -0.036 H18 1KJ 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 1KJ C1 OH SING N N 1 1KJ OH NH1 SING N N 2 1KJ NH1 CZ SING N N 3 1KJ CD NE SING N N 4 1KJ CD CG SING N N 5 1KJ CZ NH2 DOUB N N 6 1KJ CZ NE SING N N 7 1KJ OA1 C DOUB N N 8 1KJ CB CG SING N N 9 1KJ CB CA SING N N 10 1KJ C CA SING N N 11 1KJ C OA2 SING N N 12 1KJ CA N SING N N 13 1KJ OA2 H1 SING N N 14 1KJ CA H2 SING N N 15 1KJ N H3 SING N N 16 1KJ N H4 SING N N 17 1KJ CB H6 SING N N 18 1KJ CB H7 SING N N 19 1KJ CG H8 SING N N 20 1KJ CG H9 SING N N 21 1KJ CD H10 SING N N 22 1KJ CD H11 SING N N 23 1KJ NE H12 SING N N 24 1KJ NH2 H13 SING N N 25 1KJ NH1 H15 SING N N 26 1KJ C1 H16 SING N N 27 1KJ C1 H17 SING N N 28 1KJ C1 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 1KJ SMILES ACDLabs 12.01 "O=C(O)C(N)CCCNC(=[N@H])NOC" 1KJ InChI InChI 1.03 "InChI=1S/C7H16N4O3/c1-14-11-7(9)10-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1" 1KJ InChIKey InChI 1.03 FRTXFDDNHUEGNE-YFKPBYRVSA-N 1KJ SMILES_CANONICAL CACTVS 3.370 "CONC(=N)NCCC[C@H](N)C(O)=O" 1KJ SMILES CACTVS 3.370 "CONC(=N)NCCC[CH](N)C(O)=O" 1KJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\NCCC[C@@H](C(=O)O)N)/NOC" 1KJ SMILES "OpenEye OEToolkits" 1.7.6 "CONC(=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 1KJ "SYSTEMATIC NAME" ACDLabs 12.01 "N~5~-(N-methoxycarbamimidoyl)-L-ornithine" 1KJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-5-[(N-methoxycarbamimidoyl)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 1KJ "Create component" 2012-07-13 RCSB 1KJ "Initial release" 2013-05-15 RCSB #