data_EZY # _chem_comp.id EZY _chem_comp.name "N-[(2-nitrophenyl)methyl]glycine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N2 O4" _chem_comp.mon_nstd_parent_comp_id GLY _chem_comp.pdbx_synonyms 2-nitrobenzylglycine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-20 _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 210.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EZY _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 6CG3 _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.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 EZY N N1 N 0 1 N N N Y Y N 9.912 22.414 12.157 1.202 0.491 0.137 N EZY 1 EZY CA C1 C 0 1 N N N Y N N 11.324 22.668 11.902 2.531 0.359 0.750 CA EZY 2 EZY C C2 C 0 1 N N N Y N Y 11.854 23.636 12.637 3.575 0.257 -0.331 C EZY 3 EZY O O1 O 0 1 N N N Y N Y 11.199 24.565 12.970 3.247 0.290 -1.494 O EZY 4 EZY C01 C3 C 0 1 N N N N N N 9.150 23.209 11.201 0.157 0.594 1.163 C01 EZY 5 EZY C02 C4 C 0 1 Y N N N N N 8.726 23.231 8.693 -1.831 -0.394 0.005 C02 EZY 6 EZY C03 C5 C 0 1 Y N N N N N 8.669 22.589 7.466 -3.068 -0.272 -0.600 C03 EZY 7 EZY C04 C6 C 0 1 Y N N N N N 8.960 21.239 7.370 -3.660 0.971 -0.718 C04 EZY 8 EZY C05 C7 C 0 1 Y N N N N N 9.309 20.527 8.504 -3.016 2.093 -0.230 C05 EZY 9 EZY C06 C8 C 0 1 Y N N N N N 9.368 21.165 9.732 -1.779 1.971 0.375 C06 EZY 10 EZY C07 C9 C 0 1 Y N N N N N 9.080 22.517 9.835 -1.189 0.727 0.498 C07 EZY 11 EZY N01 N2 N 1 1 N N N N N N 8.414 24.649 8.745 -1.196 -1.725 0.132 N01 EZY 12 EZY O01 O2 O 0 1 N N N N N N 8.829 25.365 7.909 -0.108 -1.833 0.669 O01 EZY 13 EZY O02 O3 O -1 1 N N N N N N 7.743 25.086 9.605 -1.761 -2.713 -0.303 O02 EZY 14 EZY H H1 H 0 1 N Y N Y Y N 9.679 22.685 13.091 1.017 -0.275 -0.493 H1 EZY 15 EZY HA2 H3 H 0 1 N N N Y N N 11.881 21.741 12.103 2.734 1.233 1.369 3HA EZY 16 EZY HA3 H4 H 0 1 N N N Y N N 11.437 22.941 10.842 2.559 -0.538 1.368 HA EZY 17 EZY H08 H6 H 0 1 N N N N N N 9.635 24.189 11.082 0.168 -0.302 1.784 H08 EZY 18 EZY H05 H7 H 0 1 N N N N N N 8.129 23.349 11.585 0.343 1.469 1.786 H05 EZY 19 EZY H14 H8 H 0 1 N N N N N N 8.396 23.144 6.581 -3.571 -1.148 -0.981 H14 EZY 20 EZY H10 H9 H 0 1 N N N N N N 8.915 20.743 6.412 -4.626 1.066 -1.191 H10 EZY 21 EZY H11 H10 H 0 1 N N N N N N 9.535 19.473 8.432 -3.478 3.065 -0.323 H11 EZY 22 EZY H12 H11 H 0 1 N N N N N N 9.640 20.606 10.615 -1.276 2.848 0.756 H12 EZY 23 EZY OXT OXT O 0 1 N Y N Y N Y 13.128 23.488 12.985 4.871 0.129 -0.004 OXT EZY 24 EZY HXT H2 H 0 1 N Y N Y N Y 13.398 24.225 13.520 5.504 0.067 -0.732 H2 EZY 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 EZY C04 C03 DOUB Y N 1 EZY C04 C05 SING Y N 2 EZY C03 C02 SING Y N 3 EZY O01 N01 DOUB N N 4 EZY C05 C06 DOUB Y N 5 EZY C02 N01 SING N N 6 EZY C02 C07 DOUB Y N 7 EZY N01 O02 SING N N 8 EZY C06 C07 SING Y N 9 EZY C07 C01 SING N N 10 EZY C01 N SING N N 11 EZY CA N SING N N 12 EZY CA C SING N N 13 EZY C O DOUB N N 14 EZY N H SING N N 15 EZY CA HA2 SING N N 16 EZY CA HA3 SING N N 17 EZY C01 H08 SING N N 18 EZY C01 H05 SING N N 19 EZY C03 H14 SING N N 20 EZY C04 H10 SING N N 21 EZY C05 H11 SING N N 22 EZY C06 H12 SING N N 23 EZY C OXT SING N N 24 EZY OXT HXT SING N N 25 # 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 EZY SMILES ACDLabs 12.01 "N(CC(=O)O)Cc1c(N(=O)=O)cccc1" EZY InChI InChI 1.03 "InChI=1S/C9H10N2O4/c12-9(13)6-10-5-7-3-1-2-4-8(7)11(14)15/h1-4,10H,5-6H2,(H,12,13)" EZY InChIKey InChI 1.03 PRJCIUDMDQNJCJ-UHFFFAOYSA-N EZY SMILES_CANONICAL CACTVS 3.385 "OC(=O)CNCc1ccccc1[N](=O)=O" EZY SMILES CACTVS 3.385 "OC(=O)CNCc1ccccc1[N](=O)=O" EZY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)CNCC(=O)O)N(=O)=O" EZY SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)CNCC(=O)O)N(=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 EZY "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2-nitrophenyl)methyl]glycine" EZY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(2-nitrophenyl)methylamino]ethanoic 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 EZY "Create component" 2018-02-20 RCSB EZY "Initial release" 2018-05-16 RCSB EZY "Modify synonyms" 2021-03-01 PDBE EZY "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EZY _pdbx_chem_comp_synonyms.name 2-nitrobenzylglycine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #