data_NSN # _chem_comp.id NSN _chem_comp.name "N~2~-(2-AMINO-1-METHYL-2-OXOETHYLIDENE)ASPARAGINATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 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 2003-07-07 _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 201.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NSN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 NSN C1 C1 C 0 1 N N N 16.108 -16.397 84.957 -0.869 4.230 1.821 C1 NSN 1 NSN C2 C2 C 0 1 N N N 14.730 -16.090 84.600 -1.162 2.854 2.334 C2 NSN 2 NSN C3 C3 C 0 1 N N N 14.235 -16.361 83.322 -1.577 2.698 3.760 C3 NSN 3 NSN O1 O1 O 0 1 N N N 13.032 -16.601 83.275 -2.764 2.750 4.038 O1 NSN 4 NSN N1 N1 N 1 1 N N N 13.890 -15.541 85.683 -1.017 1.864 1.524 N1 NSN 5 NSN C4 C4 C 0 1 N N S 14.248 -14.558 86.985 -0.615 1.892 0.107 C4 NSN 6 NSN C5 C5 C 0 1 N N N 12.848 -14.030 87.350 0.120 0.591 -0.204 C5 NSN 7 NSN C6 C6 C 0 1 N N N 12.304 -12.942 86.434 1.389 0.337 0.621 C6 NSN 8 NSN O2 O2 O -1 1 N N N 13.041 -12.460 85.544 2.072 1.349 0.935 O2 NSN 9 NSN O3 O3 O 0 1 N N N 11.136 -12.540 86.637 1.591 -0.882 0.893 O3 NSN 10 NSN C7 C7 C 0 1 N N N 14.674 -15.600 88.029 -1.896 2.056 -0.695 C7 NSN 11 NSN N2 N2 N 0 1 N N N 15.281 -15.081 88.971 -1.733 2.827 -1.827 N2 NSN 12 NSN O4 O4 O 0 1 N N N 14.352 -16.770 87.777 -2.972 1.567 -0.360 O4 NSN 13 NSN N3 N3 N 0 1 N N N ? ? ? -0.519 2.511 4.611 N3 NSN 14 NSN H11 1H1 H 0 1 N N N 16.141 -17.352 85.501 -0.696 4.247 0.741 H11 NSN 15 NSN H12 2H1 H 0 1 N N N 16.508 -15.596 85.596 0.022 4.616 2.325 H12 NSN 16 NSN H13 3H1 H 0 1 N N N 16.716 -16.474 84.043 -1.711 4.891 2.046 H13 NSN 17 NSN HN1 HN1 H 0 1 N N N 12.928 -15.807 85.626 -1.199 0.922 1.889 HN1 NSN 18 NSN H4 H4 H 0 1 N N N 14.986 -13.751 86.865 0.040 2.759 -0.020 H4 NSN 19 NSN H51 1H5 H 0 1 N N N 12.941 -13.575 88.347 0.397 0.548 -1.266 H51 NSN 20 NSN H52 2H5 H 0 1 N N N 12.151 -14.880 87.307 -0.544 -0.265 -0.020 H52 NSN 21 NSN HN21 1HN2 H 0 0 N N N 15.486 -14.107 89.072 -2.516 3.015 -2.445 HN21 NSN 22 NSN HN22 2HN2 H 0 0 N N N 15.532 -15.803 89.616 -0.840 3.233 -2.086 HN22 NSN 23 NSN HN31 1HN3 H 0 0 N N N -0.361 -0.198 -0.933 -0.703 2.397 5.602 HN31 NSN 24 NSN HN32 2HN3 H 0 0 N N N 1.000 0.199 0.039 0.441 2.483 4.284 HN32 NSN 25 # 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 NSN C1 C2 SING N N 1 NSN C1 H11 SING N N 2 NSN C1 H12 SING N N 3 NSN C1 H13 SING N N 4 NSN C2 C3 SING N N 5 NSN C2 N1 DOUB N N 6 NSN C3 O1 DOUB N N 7 NSN C3 N3 SING N N 8 NSN N1 C4 SING N N 9 NSN N1 HN1 SING N N 10 NSN C4 C5 SING N N 11 NSN C4 C7 SING N N 12 NSN C4 H4 SING N N 13 NSN C5 C6 SING N N 14 NSN C5 H51 SING N N 15 NSN C5 H52 SING N N 16 NSN C6 O2 SING N N 17 NSN C6 O3 DOUB N N 18 NSN C7 N2 SING N N 19 NSN C7 O4 DOUB N N 20 NSN N2 HN21 SING N N 21 NSN N2 HN22 SING N N 22 NSN N3 HN31 SING N N 23 NSN N3 HN32 SING N N 24 # 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 NSN SMILES ACDLabs 10.04 "[O-]C(=O)CC(/[NH+]=C(/C(=O)N)C)C(=O)N" NSN SMILES_CANONICAL CACTVS 3.341 "CC(=[NH+][C@@H](CC([O-])=O)C(N)=O)C(N)=O" NSN SMILES CACTVS 3.341 "CC(=[NH+][CH](CC([O-])=O)C(N)=O)C(N)=O" NSN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=[NH+][C@@H](CC(=O)[O-])C(=O)N)C(=O)N" NSN SMILES "OpenEye OEToolkits" 1.5.0 "CC(=[NH+]C(CC(=O)[O-])C(=O)N)C(=O)N" NSN InChI InChI 1.03 "InChI=1S/C7H11N3O4/c1-3(6(8)13)10-4(7(9)14)2-5(11)12/h4H,2H2,1H3,(H2,8,13)(H2,9,14)(H,11,12)/b10-3+/t4-/m0/s1" NSN InChIKey InChI 1.03 YZKQNDLOQTXCHV-BNTYAIEMSA-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 NSN "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-4-amino-3-{[(1E)-2-amino-1-methyl-2-oxoethylidene]ammonio}-4-oxobutanoate" NSN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-4-amino-3-(1-amino-1-oxo-propan-2-ylidene)azaniumyl-4-oxo-butanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NSN "Create component" 2003-07-07 RCSB NSN "Modify descriptor" 2011-06-04 RCSB #