data_ONZ # _chem_comp.id ONZ _chem_comp.name "2-(1,3-benzodioxol-4-ylcarbonylamino)ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-04 _chem_comp.pdbx_modified_date 2014-09-05 _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 223.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ONZ _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 4chn _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 ONZ C10 C10 C 0 1 Y N N -14.705 19.265 3.116 -1.671 -2.473 0.027 C10 ONZ 1 ONZ C9 C9 C 0 1 Y N N -15.151 18.037 2.669 -0.540 -1.686 0.016 C9 ONZ 2 ONZ C11 C11 C 0 1 Y N N -15.323 20.430 2.728 -2.928 -1.892 -0.009 C11 ONZ 3 ONZ C8 C8 C 0 1 Y N N -16.237 17.977 1.819 -0.657 -0.294 -0.025 C8 ONZ 4 ONZ C12 C12 C 0 1 Y N N -16.402 20.344 1.884 -3.061 -0.514 -0.050 C12 ONZ 5 ONZ C16 C16 C 0 1 Y N N -16.855 19.145 1.438 -1.927 0.294 -0.056 C16 ONZ 6 ONZ C6 C6 C 0 1 N N N -16.720 16.677 1.340 0.552 0.552 -0.037 C6 ONZ 7 ONZ C2 C2 C 0 1 N N N -18.268 16.224 -1.793 4.199 -0.053 0.020 C2 ONZ 8 ONZ C14 C14 C 0 1 N N N -18.175 20.681 0.716 -3.705 1.596 0.291 C14 ONZ 9 ONZ C4 C4 C 0 1 N N N -18.164 15.694 -0.383 2.973 0.823 -0.018 C4 ONZ 10 ONZ N5 N5 N 0 1 N N N -17.842 16.747 0.547 1.773 -0.017 -0.007 N5 ONZ 11 ONZ O3 O3 O 0 1 N N N -18.990 15.549 -2.573 4.082 -1.255 0.054 O3 ONZ 12 ONZ O7 O7 O 0 1 N N N -16.130 15.656 1.663 0.446 1.763 -0.072 O7 ONZ 13 ONZ O1 O1 O 0 1 N N N -17.613 17.278 -2.002 5.421 0.503 0.018 O1 ONZ 14 ONZ O13 O13 O 0 1 N N N -17.134 21.397 1.396 -4.166 0.287 -0.090 O13 ONZ 15 ONZ O15 O15 O 0 1 N N N -17.940 19.273 0.606 -2.319 1.598 -0.098 O15 ONZ 16 ONZ H1 H1 H 0 1 N N N -13.856 19.311 3.782 -1.577 -3.548 0.058 H1 ONZ 17 ONZ H2 H2 H 0 1 N N N -14.654 17.131 2.982 0.438 -2.145 0.040 H2 ONZ 18 ONZ H3 H3 H 0 1 N N N -14.969 21.388 3.078 -3.808 -2.517 -0.005 H3 ONZ 19 ONZ H4 H4 H 0 1 N N N -18.273 21.095 -0.298 -4.255 2.368 -0.247 H4 ONZ 20 ONZ H5 H5 H 0 1 N N N -19.115 20.832 1.267 -3.802 1.738 1.368 H5 ONZ 21 ONZ H6 H6 H 0 1 N N N -19.126 15.244 -0.097 2.967 1.477 0.853 H6 ONZ 22 ONZ H7 H7 H 0 1 N N N -17.375 14.928 -0.345 2.986 1.426 -0.926 H7 ONZ 23 ONZ H8 H8 H 0 1 N N N -18.444 17.542 0.617 1.857 -0.983 0.022 H8 ONZ 24 ONZ H9 H9 H 0 1 N N N -17.727 17.548 -2.906 6.177 -0.099 0.043 H9 ONZ 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 ONZ O3 C2 DOUB N N 1 ONZ O1 C2 SING N N 2 ONZ C2 C4 SING N N 3 ONZ C4 N5 SING N N 4 ONZ N5 C6 SING N N 5 ONZ O15 C14 SING N N 6 ONZ O15 C16 SING N N 7 ONZ C14 O13 SING N N 8 ONZ C6 O7 DOUB N N 9 ONZ C6 C8 SING N N 10 ONZ O13 C12 SING N N 11 ONZ C16 C8 SING Y N 12 ONZ C16 C12 DOUB Y N 13 ONZ C8 C9 DOUB Y N 14 ONZ C12 C11 SING Y N 15 ONZ C9 C10 SING Y N 16 ONZ C11 C10 DOUB Y N 17 ONZ C10 H1 SING N N 18 ONZ C9 H2 SING N N 19 ONZ C11 H3 SING N N 20 ONZ C14 H4 SING N N 21 ONZ C14 H5 SING N N 22 ONZ C4 H6 SING N N 23 ONZ C4 H7 SING N N 24 ONZ N5 H8 SING N N 25 ONZ O1 H9 SING N N 26 # 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 ONZ SMILES ACDLabs 12.01 "O=C(O)CNC(=O)c1cccc2OCOc12" ONZ InChI InChI 1.03 "InChI=1S/C10H9NO5/c12-8(13)4-11-10(14)6-2-1-3-7-9(6)16-5-15-7/h1-3H,4-5H2,(H,11,14)(H,12,13)" ONZ InChIKey InChI 1.03 YDSBLSGGADRARS-UHFFFAOYSA-N ONZ SMILES_CANONICAL CACTVS 3.385 "OC(=O)CNC(=O)c1cccc2OCOc12" ONZ SMILES CACTVS 3.385 "OC(=O)CNC(=O)c1cccc2OCOc12" ONZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c2c(c1)OCO2)C(=O)NCC(=O)O" ONZ SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c2c(c1)OCO2)C(=O)NCC(=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 ONZ "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1,3-benzodioxol-4-ylcarbonyl)glycine" ONZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(1,3-benzodioxol-4-ylcarbonylamino)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 ONZ "Create component" 2013-12-04 EBI ONZ "Initial release" 2013-12-11 RCSB ONZ "Modify descriptor" 2014-09-05 RCSB #