data_EGV # _chem_comp.id EGV _chem_comp.name "(4S)-5-carbamimidamido-4-hydroxy-2-oxopentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-10 _chem_comp.pdbx_modified_date 2018-03-02 _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 189.169 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EGV _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 6C3A _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 EGV C10 C1 C 0 1 N N N -18.959 41.955 19.799 -3.569 -0.436 0.073 C10 EGV 1 EGV C02 C2 C 0 1 N N N -14.676 40.081 21.625 1.516 -0.461 -0.047 C02 EGV 2 EGV C03 C3 C 0 1 N N N -14.232 39.481 24.024 3.944 -0.120 0.153 C03 EGV 3 EGV C06 C4 C 0 1 N N S -15.660 41.235 21.647 0.233 0.367 0.046 C06 EGV 4 EGV C07 C5 C 0 1 N N N -16.874 40.808 20.846 -0.980 -0.557 -0.075 C07 EGV 5 EGV C09 C6 C 0 1 N N N -17.958 41.872 20.934 -2.242 0.239 0.140 C09 EGV 6 EGV N01 N1 N 0 1 N N N -14.804 39.155 22.735 2.674 0.406 0.187 N01 EGV 7 EGV N04 N2 N 0 1 N N N -14.330 38.652 24.956 4.127 -1.459 -0.102 N04 EGV 8 EGV N05 N3 N 0 1 N N N -13.571 40.762 24.235 4.975 0.650 0.362 N05 EGV 9 EGV O08 O1 O 0 1 N N N -15.040 42.298 20.983 0.207 1.327 -1.012 O08 EGV 10 EGV O11 O2 O 0 1 N N N -19.859 42.836 19.813 -4.696 0.275 0.264 O11 EGV 11 EGV O12 O3 O 0 1 N N N -18.874 41.115 18.866 -3.634 -1.624 -0.159 O12 EGV 12 EGV O13 O4 O 0 1 N N N -18.034 42.605 21.859 -2.177 1.423 0.366 O13 EGV 13 EGV H1 H1 H 0 1 N N N -14.827 39.520 20.691 1.495 -1.250 0.704 H1 EGV 14 EGV H2 H2 H 0 1 N N N -13.658 40.498 21.642 1.590 -0.905 -1.040 H2 EGV 15 EGV H3 H3 H 0 1 N N N -15.942 41.488 22.680 0.203 0.883 1.006 H3 EGV 16 EGV H4 H4 H 0 1 N N N -17.261 39.860 21.249 -0.998 -1.005 -1.068 H4 EGV 17 EGV H5 H5 H 0 1 N N N -16.585 40.669 19.794 -0.914 -1.343 0.678 H5 EGV 18 EGV H6 H6 H 0 1 N N N -15.289 38.289 22.609 2.545 1.350 0.367 H6 EGV 19 EGV H7 H7 H 0 1 N N N -13.953 38.866 25.857 5.023 -1.830 -0.126 H7 EGV 20 EGV H8 H8 H 0 1 N N N -14.786 37.776 24.800 3.361 -2.032 -0.257 H8 EGV 21 EGV H9 H9 H 0 1 N N N -13.236 40.861 25.172 5.871 0.280 0.337 H9 EGV 22 EGV H10 H10 H 0 1 N N N -14.276 42.577 21.474 0.232 0.938 -1.897 H10 EGV 23 EGV H11 H11 H 0 1 N N N -20.408 42.741 19.043 -5.533 -0.206 0.211 H11 EGV 24 # 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 EGV O12 C10 DOUB N N 1 EGV C10 O11 SING N N 2 EGV C10 C09 SING N N 3 EGV C07 C09 SING N N 4 EGV C07 C06 SING N N 5 EGV C09 O13 DOUB N N 6 EGV O08 C06 SING N N 7 EGV C02 C06 SING N N 8 EGV C02 N01 SING N N 9 EGV N01 C03 SING N N 10 EGV C03 N05 DOUB N N 11 EGV C03 N04 SING N N 12 EGV C02 H1 SING N N 13 EGV C02 H2 SING N N 14 EGV C06 H3 SING N N 15 EGV C07 H4 SING N N 16 EGV C07 H5 SING N N 17 EGV N01 H6 SING N N 18 EGV N04 H7 SING N N 19 EGV N04 H8 SING N N 20 EGV N05 H9 SING N N 21 EGV O08 H10 SING N N 22 EGV O11 H11 SING N N 23 # 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 EGV SMILES ACDLabs 12.01 "C(O)(C(CC(CNC(=N)\N)O)=O)=O" EGV InChI InChI 1.03 "InChI=1S/C6H11N3O4/c7-6(8)9-2-3(10)1-4(11)5(12)13/h3,10H,1-2H2,(H,12,13)(H4,7,8,9)/t3-/m0/s1" EGV InChIKey InChI 1.03 RPBOKETVUMOUHD-VKHMYHEASA-N EGV SMILES_CANONICAL CACTVS 3.385 "NC(=N)NC[C@@H](O)CC(=O)C(O)=O" EGV SMILES CACTVS 3.385 "NC(=N)NC[CH](O)CC(=O)C(O)=O" EGV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/N)\NC[C@H](CC(=O)C(=O)O)O" EGV SMILES "OpenEye OEToolkits" 2.0.6 "C(C(CNC(=N)N)O)C(=O)C(=O)O" # 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 EGV "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-5-carbamimidamido-4-hydroxy-2-oxopentanoic acid" EGV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{S})-5-carbamimidamido-4-oxidanyl-2-oxidanylidene-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 EGV "Create component" 2018-01-10 RCSB EGV "Initial release" 2018-03-07 RCSB #