data_2OR # _chem_comp.id 2OR _chem_comp.name "amino{[(2R,3R,4S)-4-amino-2,3,5-trihydroxy-5-oxopentyl]amino}methaniminium" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N4 O4" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2013-08-28 _chem_comp.pdbx_modified_date 2023-11-03 _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 207.208 _chem_comp.one_letter_code R _chem_comp.three_letter_code 2OR _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 4M2G _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 2OR O O O 0 1 N N N Y N Y 38.607 -2.096 5.079 4.073 -0.122 1.148 O 2OR 1 2OR C C C 0 1 N N N Y N Y 38.726 -3.030 5.902 3.446 0.181 0.161 C 2OR 2 2OR OXT OXT O 0 1 N Y N Y N Y 39.705 -3.804 5.979 3.867 1.189 -0.619 OXT 2OR 3 2OR CA CA C 0 1 N N S Y N N 37.563 -3.264 6.887 2.193 -0.576 -0.197 CA 2OR 4 2OR N N N 0 1 N N N Y Y N 36.746 -2.038 7.035 2.199 -1.881 0.479 N 2OR 5 2OR CB CB C 0 1 N N R N N N 36.721 -4.456 6.397 0.968 0.224 0.250 CB 2OR 6 2OR OB OB O 0 1 N N N N N N 36.466 -4.367 4.984 0.962 1.492 -0.408 OB 2OR 7 2OR CG CG C 0 1 N N R N N N 37.476 -5.755 6.686 -0.304 -0.545 -0.115 CG 2OR 8 2OR OG OG O 0 1 N N N N N N 36.905 -6.777 5.894 -0.296 -0.844 -1.512 OG 2OR 9 2OR CD CD C 0 1 N N N N N N 37.378 -6.079 8.150 -1.529 0.308 0.218 CD 2OR 10 2OR NE NE N 0 1 N N N N N N 37.804 -7.487 8.310 -2.746 -0.472 -0.018 NE 2OR 11 2OR CZ CZ C 0 1 N N N N N N 37.166 -8.416 9.049 -3.973 0.089 0.213 CZ 2OR 12 2OR NH2 NH2 N 1 1 N N N N N N 37.642 -9.672 9.113 -4.060 1.343 0.652 NH2 2OR 13 2OR NH1 NH1 N 0 1 N N N N N N 36.049 -8.115 9.720 -5.080 -0.621 -0.002 NH1 2OR 14 2OR HXT HXT H 0 1 N Y N Y N Y 40.345 -3.573 5.316 4.678 1.642 -0.351 HXT 2OR 15 2OR HA H2 H 0 1 N N N Y N N 37.991 -3.527 7.866 2.156 -0.726 -1.276 H2 2OR 16 2OR H2 HN H 0 1 N Y N Y Y N 35.999 -2.210 7.677 2.963 -2.453 0.153 HN 2OR 17 2OR H H4 H 0 1 N N N Y Y N 37.319 -1.296 7.382 2.234 -1.768 1.481 H4 2OR 18 2OR H6 H6 H 0 1 N N N N N N 35.771 -4.468 6.951 1.005 0.374 1.328 H6 2OR 19 2OR H7 H7 H 0 1 N N N N N N 35.997 -3.562 4.796 0.929 1.435 -1.373 H7 2OR 20 2OR H8 H8 H 0 1 N N N N N N 38.534 -5.614 6.420 -0.342 -1.474 0.455 H8 2OR 21 2OR H9 H9 H 0 1 N N N N N N 37.359 -7.595 6.057 -0.263 -0.062 -2.081 H9 2OR 22 2OR H10 H10 H 0 1 N N N N N N 38.038 -5.416 8.729 -1.488 0.610 1.265 H10 2OR 23 2OR H11 H11 H 0 1 N N N N N N 36.341 -5.956 8.496 -1.537 1.195 -0.415 H11 2OR 24 2OR H12 H12 H 0 1 N N N N N N 38.634 -7.773 7.830 -2.683 -1.385 -0.338 H12 2OR 25 2OR H13 H13 H 0 1 N N N N N N 37.162 -10.362 9.655 -4.930 1.740 0.816 H13 2OR 26 2OR H14 H14 H 0 1 N N N N N N 38.476 -9.916 8.618 -3.254 1.859 0.808 H14 2OR 27 2OR H15 H15 H 0 1 N N N N N N 35.583 -8.818 10.257 -5.016 -1.534 -0.322 H15 2OR 28 2OR H16 H16 H 0 1 N N N N N N 35.679 -7.186 9.685 -5.950 -0.223 0.162 H16 2OR 29 # 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 2OR OB CB SING N N 1 2OR O C DOUB N N 2 2OR OG CG SING N N 3 2OR C OXT SING N N 4 2OR C CA SING N N 5 2OR CB CG SING N N 6 2OR CB CA SING N N 7 2OR CG CD SING N N 8 2OR CA N SING N N 9 2OR CD NE SING N N 10 2OR NE CZ SING N N 11 2OR CZ NH2 DOUB N N 12 2OR CZ NH1 SING N N 13 2OR OXT HXT SING N N 14 2OR CA HA SING N N 15 2OR N H2 SING N N 16 2OR N H SING N N 17 2OR CB H6 SING N N 18 2OR OB H7 SING N N 19 2OR CG H8 SING N N 20 2OR OG H9 SING N N 21 2OR CD H10 SING N N 22 2OR CD H11 SING N N 23 2OR NE H12 SING N N 24 2OR NH2 H13 SING N N 25 2OR NH2 H14 SING N N 26 2OR NH1 H15 SING N N 27 2OR NH1 H16 SING N N 28 # 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 2OR SMILES ACDLabs 12.01 "O=C(O)C(N)C(O)C(O)CNC(=[NH2+])\N" 2OR InChI InChI 1.03 "InChI=1S/C6H14N4O4/c7-3(5(13)14)4(12)2(11)1-10-6(8)9/h2-4,11-12H,1,7H2,(H,13,14)(H4,8,9,10)/p+1/t2-,3+,4+/m1/s1" 2OR InChIKey InChI 1.03 LYAOXRAIEOXDDL-UZBSEBFBSA-O 2OR SMILES_CANONICAL CACTVS 3.385 "N[C@@H]([C@@H](O)[C@H](O)CNC(N)=[NH2+])C(O)=O" 2OR SMILES CACTVS 3.385 "N[CH]([CH](O)[CH](O)CNC(N)=[NH2+])C(O)=O" 2OR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@H]([C@@H]([C@@H](C(=O)O)N)O)O)NC(=[NH2+])N" 2OR SMILES "OpenEye OEToolkits" 1.7.6 "C(C(C(C(C(=O)O)N)O)O)NC(=[NH2+])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 2OR "SYSTEMATIC NAME" ACDLabs 12.01 "amino{[(2R,3R,4S)-4-amino-2,3,5-trihydroxy-5-oxopentyl]amino}methaniminium" 2OR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[azanyl-[[(2R,3R,4S)-4-azanyl-2,3,5-tris(oxidanyl)-5-oxidanylidene-pentyl]amino]methylidene]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2OR "Create component" 2013-08-28 PDBJ 2OR "Initial release" 2014-06-25 RCSB 2OR "Modify backbone" 2023-11-03 PDBE #