data_AOR # _chem_comp.id AOR _chem_comp.name N~2~-ACETYL-L-ORNITHINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 174.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AOR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ZQ6 _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 AOR CA CA C 0 1 N N S 109.938 42.724 82.739 0.289 -0.473 0.245 CA AOR 1 AOR C C C 0 1 N N N 109.793 43.532 81.446 1.253 -1.582 -0.088 C AOR 2 AOR O O O 0 1 N N N 108.671 44.012 81.154 2.193 -1.367 -0.817 O AOR 3 AOR OXT OXT O 0 1 N N N 110.809 43.671 80.733 1.068 -2.809 0.424 OXT AOR 4 AOR CB CB C 0 1 N N N 109.060 43.308 83.852 -1.115 -0.861 -0.223 CB AOR 5 AOR CG CG C 0 1 N N N 109.337 44.770 84.186 -2.115 0.208 0.225 CG AOR 6 AOR CD CD C 0 1 N N N 108.321 45.301 85.198 -3.519 -0.180 -0.243 CD AOR 7 AOR NE NE N 0 1 N N N 108.505 44.691 86.552 -4.479 0.846 0.187 NE AOR 8 AOR N1 N1 N 0 1 N N N 111.350 42.584 83.120 0.707 0.757 -0.432 N1 AOR 9 AOR C1 C1 C 0 1 N N N 112.063 41.507 82.793 1.627 1.560 0.137 C1 AOR 10 AOR O1 O1 O 0 1 N N N 111.636 40.653 82.014 2.109 1.265 1.210 O1 AOR 11 AOR C2 C2 C 0 1 N N N 113.431 41.431 83.464 2.057 2.826 -0.559 C2 AOR 12 AOR HA HA H 0 1 N N N 109.569 41.703 82.562 0.281 -0.310 1.322 HA AOR 13 AOR HXT HXT H 0 1 N N N 110.589 44.183 79.964 1.687 -3.521 0.210 HXT AOR 14 AOR HB1 1HB H 0 1 N N N 109.285 42.732 84.762 -1.128 -0.937 -1.310 HB1 AOR 15 AOR HB2 2HB H 0 1 N N N 108.012 43.232 83.527 -1.391 -1.821 0.212 HB2 AOR 16 AOR HG1 1HG H 0 1 N N N 109.257 45.363 83.263 -2.102 0.284 1.312 HG1 AOR 17 AOR HG2 2HG H 0 1 N N N 110.347 44.854 84.615 -1.839 1.168 -0.210 HG2 AOR 18 AOR HD1 1HD H 0 1 N N N 107.315 45.038 84.840 -3.532 -0.256 -1.330 HD1 AOR 19 AOR HD2 2HD H 0 1 N N N 108.447 46.390 85.284 -3.795 -1.141 0.192 HD2 AOR 20 AOR HNE1 1HNE H 0 0 N N N 109.356 45.026 86.956 -4.248 1.688 -0.317 HNE1 AOR 21 AOR HNE2 2HNE H 0 0 N N N 108.546 43.695 86.467 -5.386 0.550 -0.141 HNE2 AOR 22 AOR HN1 HN1 H 0 1 N N N 111.788 43.318 83.639 0.322 0.993 -1.291 HN1 AOR 23 AOR H21 1H2 H 0 1 N N N 113.491 40.516 84.071 2.909 2.614 -1.205 H21 AOR 24 AOR H22 2H2 H 0 1 N N N 113.571 42.310 84.110 1.232 3.208 -1.160 H22 AOR 25 AOR H23 3H2 H 0 1 N N N 114.217 41.413 82.695 2.341 3.571 0.184 H23 AOR 26 # 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 AOR CA C SING N N 1 AOR CA CB SING N N 2 AOR CA N1 SING N N 3 AOR CA HA SING N N 4 AOR C O DOUB N N 5 AOR C OXT SING N N 6 AOR OXT HXT SING N N 7 AOR CB CG SING N N 8 AOR CB HB1 SING N N 9 AOR CB HB2 SING N N 10 AOR CG CD SING N N 11 AOR CG HG1 SING N N 12 AOR CG HG2 SING N N 13 AOR CD NE SING N N 14 AOR CD HD1 SING N N 15 AOR CD HD2 SING N N 16 AOR NE HNE1 SING N N 17 AOR NE HNE2 SING N N 18 AOR N1 C1 SING N N 19 AOR N1 HN1 SING N N 20 AOR C1 O1 DOUB N N 21 AOR C1 C2 SING N N 22 AOR C2 H21 SING N N 23 AOR C2 H22 SING N N 24 AOR C2 H23 SING N N 25 # 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 AOR SMILES ACDLabs 10.04 "O=C(NC(C(=O)O)CCCN)C" AOR SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H](CCCN)C(O)=O" AOR SMILES CACTVS 3.341 "CC(=O)N[CH](CCCN)C(O)=O" AOR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H](CCCN)C(=O)O" AOR SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(CCCN)C(=O)O" AOR InChI InChI 1.03 "InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1" AOR InChIKey InChI 1.03 JRLGPAXAGHMNOL-LURJTMIESA-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 AOR "SYSTEMATIC NAME" ACDLabs 10.04 N~2~-acetyl-L-ornithine AOR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamido-5-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 AOR "Create component" 2005-06-08 RCSB AOR "Modify descriptor" 2011-06-04 RCSB #