data_DIR # _chem_comp.id DIR _chem_comp.name "3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}ALANINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H10 N4 O3" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms "DINOR-N(OMEGA)-HYDROXY-L-ARGININE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-05-20 _chem_comp.pdbx_modified_date 2021-03-01 _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 162.147 _chem_comp.one_letter_code R _chem_comp.three_letter_code DIR _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 1T4T _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 DIR CA CA C 0 1 N N S -5.279 47.676 10.213 1.560 0.483 0.463 CA DIR 1 DIR CB CB C 0 1 N N N -4.395 46.526 9.657 0.340 -0.322 0.008 CB DIR 2 DIR N N N 0 1 N N N -5.230 48.624 9.065 1.513 1.823 -0.136 N DIR 3 DIR C C C 0 1 N N N -4.522 48.472 11.319 2.818 -0.220 0.024 C DIR 4 DIR NG NG N 0 1 N N N -4.476 45.310 10.484 -0.882 0.420 0.330 NG DIR 5 DIR CD CD C 0 1 N N N -3.639 44.222 10.246 -2.115 -0.111 0.011 CD DIR 6 DIR OXT OXT O 0 1 N Y N -4.060 49.645 10.809 3.285 -1.263 0.729 OXT DIR 7 DIR O O O 0 1 N N N -4.266 48.165 12.455 3.407 0.154 -0.962 O DIR 8 DIR NH1 NH1 N 0 1 N N N -2.659 44.159 9.382 -3.200 0.547 0.296 NH1 DIR 9 DIR NH2 NH2 N 0 1 N N N -3.929 43.140 11.037 -2.197 -1.341 -0.609 NH2 DIR 10 DIR OH1 OH1 O 0 1 N N N -1.930 43.055 9.300 -4.465 0.002 -0.030 OH1 DIR 11 DIR HA HA H 0 1 N N N -6.261 47.308 10.591 1.553 0.571 1.550 HA DIR 12 DIR HB2 1HB H 0 1 N N N -4.642 46.306 8.592 0.394 -0.485 -1.068 HB2 DIR 13 DIR HB3 2HB H 0 1 N N N -3.337 46.856 9.529 0.328 -1.283 0.522 HB3 DIR 14 DIR H 1HN H 0 1 N N N -5.810 49.379 9.430 2.381 2.279 0.105 H DIR 15 DIR H2 2HN H 0 1 N Y N -5.513 48.242 8.162 1.522 1.694 -1.137 H2 DIR 16 DIR HG HNG H 0 1 N N N -5.440 44.977 10.464 -0.824 1.284 0.766 HG DIR 17 DIR HXT HXT H 0 1 N Y N -3.598 50.130 11.483 4.093 -1.714 0.447 HXT DIR 18 DIR HH21 1HH2 H 0 0 N N N -3.316 42.343 10.862 -3.064 -1.715 -0.833 HH21 DIR 19 DIR HH22 2HH2 H 0 0 N N N -4.909 42.872 10.943 -1.388 -1.832 -0.822 HH22 DIR 20 DIR HH1 HH1 H 0 1 N N N -1.218 43.009 8.672 -5.129 0.641 0.263 HH1 DIR 21 # # 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 DIR CA CB SING N N 1 DIR CA N SING N N 2 DIR CA C SING N N 3 DIR CA HA SING N N 4 DIR CB NG SING N N 5 DIR CB HB2 SING N N 6 DIR CB HB3 SING N N 7 DIR N H SING N N 8 DIR N H2 SING N N 9 DIR C OXT SING N N 10 DIR C O DOUB N N 11 DIR NG CD SING N N 12 DIR NG HG SING N N 13 DIR CD NH1 DOUB N E 14 DIR CD NH2 SING N N 15 DIR OXT HXT SING N N 16 DIR NH1 OH1 SING N N 17 DIR NH2 HH21 SING N N 18 DIR NH2 HH22 SING N N 19 DIR OH1 HH1 SING N N 20 # # 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 DIR SMILES ACDLabs 10.04 "O=C(O)C(N)CN\C(=N\O)N" DIR SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CN\C(N)=N\O)C(O)=O" DIR SMILES CACTVS 3.341 "N[CH](CNC(N)=NO)C(O)=O" DIR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)N/C(=N/O)/N" DIR SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)NC(=NO)N" DIR InChI InChI 1.03 "InChI=1S/C4H10N4O3/c5-2(3(9)10)1-7-4(6)8-11/h2,11H,1,5H2,(H,9,10)(H3,6,7,8)/t2-/m0/s1" DIR InChIKey InChI 1.03 RPHCSGPGZUWMRV-REOHCLBHSA-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 DIR "SYSTEMATIC NAME" ACDLabs 10.04 "3-(N''-hydroxycarbamimidamido)-L-alanine" DIR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[(N'-hydroxycarbamimidoyl)amino]propanoic 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 DIR "Create component" 2004-05-20 RCSB DIR "Modify descriptor" 2011-06-04 RCSB DIR "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DIR _pdbx_chem_comp_synonyms.name "DINOR-N(OMEGA)-HYDROXY-L-ARGININE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##