data_41Q # _chem_comp.id 41Q _chem_comp.name 4-imino-L-homoserine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H8 N2 O3" _chem_comp.mon_nstd_parent_comp_id ASN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-15 _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 132.118 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 41Q _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 3X2O _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 41Q N N N 0 1 N N N Y Y N -7.844 7.928 22.852 -0.303 1.684 0.101 N 41Q 1 41Q CA CA C 0 1 N N S Y N N -8.260 9.287 22.724 -0.461 0.291 -0.338 CA 41Q 2 41Q C C C 0 1 N N N Y N Y -9.618 9.544 23.329 -1.862 -0.175 -0.036 C 41Q 3 41Q O O O 0 1 N N N Y N Y -10.639 9.683 22.612 -2.528 0.407 0.787 O 41Q 4 41Q CB CB C 0 1 N N N N N N -8.233 9.596 21.250 0.542 -0.594 0.405 CB 41Q 5 41Q CG CG C 0 1 N N N N N N -8.232 11.081 20.945 1.944 -0.208 0.009 CG 41Q 6 41Q ND2 ND2 N 0 1 N N N N N N -7.859 11.473 19.758 2.134 0.745 -0.840 ND2 41Q 7 41Q OD1 OD1 O 0 1 N N N N N N -8.613 12.056 21.898 2.999 -0.858 0.541 OD1 41Q 8 41Q OXT OXT O 0 1 N Y N Y N Y -9.653 9.654 24.647 -2.370 -1.235 -0.684 OXT 41Q 9 41Q H H H 0 1 N N N Y Y N -7.844 7.669 23.818 -0.909 2.299 -0.421 H 41Q 10 41Q H2 H1 H 0 1 N Y N Y Y N -8.475 7.338 22.348 -0.467 1.772 1.093 H1 41Q 11 41Q HA HA H 0 1 N N N Y N N -7.531 9.939 23.226 -0.279 0.226 -1.410 HA 41Q 12 41Q HB2 HB2 H 0 1 N N N N N N -9.121 9.145 20.783 0.418 -0.461 1.480 HB2 41Q 13 41Q HB1 HB1 H 0 1 N N N N N N -7.325 9.151 20.817 0.366 -1.638 0.146 HB1 41Q 14 41Q HD21 HD21 H 0 0 N N N N N N -7.891 12.468 19.665 3.036 0.994 -1.095 HD21 41Q 15 41Q HD11 HD11 H 0 0 N N N N N N -8.858 11.627 22.710 3.856 -0.540 0.227 HD11 41Q 16 41Q HXT H3 H 0 1 N Y N Y N Y -10.541 9.846 24.926 -3.273 -1.496 -0.457 H3 41Q 17 # 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 41Q ND2 CG DOUB N N 1 41Q CG CB SING N N 2 41Q CG OD1 SING N N 3 41Q CB CA SING N N 4 41Q O C DOUB N N 5 41Q CA N SING N N 6 41Q CA C SING N N 7 41Q C OXT SING N N 8 41Q N H SING N N 9 41Q N H2 SING N N 10 41Q CA HA SING N N 11 41Q CB HB2 SING N N 12 41Q CB HB1 SING N N 13 41Q ND2 HD21 SING N N 14 41Q OD1 HD11 SING N N 15 41Q OXT HXT SING N N 16 # 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 41Q SMILES ACDLabs 12.01 "O=C(O)C(N)CC(=[N@H])O" 41Q InChI InChI 1.03 "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1" 41Q InChIKey InChI 1.03 DCXYFEDJOCDNAF-REOHCLBHSA-N 41Q SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC(O)=N)C(O)=O" 41Q SMILES CACTVS 3.385 "N[CH](CC(O)=N)C(O)=O" 41Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/C[C@@H](C(=O)O)N)\O" 41Q SMILES "OpenEye OEToolkits" 1.7.6 "C(C(C(=O)O)N)C(=N)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 41Q "SYSTEMATIC NAME" ACDLabs 12.01 4-imino-L-homoserine 41Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-4-azanylidene-4-oxidanyl-butanoic 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 41Q "Create component" 2015-01-15 PDBJ 41Q "Modify parent residue" 2015-01-19 PDBJ 41Q "Initial release" 2015-10-07 RCSB 41Q "Modify backbone" 2023-11-03 PDBE #