data_O09 # _chem_comp.id O09 _chem_comp.name "(E)-2-(4-carbamimidoylbenzylideneaminooxy)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-08 _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 221.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O09 _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 3A7X _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.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 O09 C1 C1 C 0 1 N N N -2.247 -11.862 18.329 4.881 0.380 0.001 C1 O09 1 O09 N1 N1 N 0 1 N N N -1.949 -10.561 18.265 5.265 1.703 -0.004 N1 O09 2 O09 O1 O1 O 0 1 N N N -0.531 -16.646 12.226 -2.954 -0.391 -0.001 O1 O09 3 O09 C2 C2 C 0 1 Y N N -1.863 -12.737 17.169 3.443 0.027 0.001 C2 O09 4 O09 N2 N2 N 0 1 N N N -1.111 -16.104 13.344 -1.579 -0.053 -0.000 N2 O09 5 O09 O2 O2 O 0 1 N N N -2.096 -15.242 10.554 -6.263 1.158 0.000 O2 O09 6 O09 C3 C3 C 0 1 Y N N -0.996 -12.225 16.212 3.054 -1.314 -0.000 C3 O09 7 O09 N3 N3 N 0 1 N N N -2.854 -12.340 19.344 5.782 -0.561 0.000 N3 O09 8 O09 O3 O3 O 0 1 N N N -2.930 -17.075 9.665 -5.505 -0.918 -0.001 O3 O09 9 O09 C4 C4 C 0 1 Y N N -0.605 -12.990 15.120 1.717 -1.643 -0.001 C4 O09 10 O09 C5 C5 C 0 1 Y N N -1.091 -14.278 14.965 0.750 -0.635 -0.001 C5 O09 11 O09 C6 C6 C 0 1 N N N -0.617 -15.027 13.777 -0.683 -0.987 -0.001 C6 O09 12 O09 C7 C7 C 0 1 N N N -1.321 -17.450 11.357 -3.830 0.739 0.000 C7 O09 13 O09 C8 C8 C 0 1 N N N -2.164 -16.569 10.470 -5.260 0.265 -0.000 C8 O09 14 O09 C9 C9 C 0 1 Y N N -1.953 -14.810 15.919 1.140 0.707 0.001 C9 O09 15 O09 C10 C10 C 0 1 Y N N -2.351 -14.035 17.025 2.477 1.034 0.007 C10 O09 16 O09 HN1 HN1 H 0 1 N N N -2.202 -9.953 19.017 6.207 1.934 -0.008 HN1 O09 17 O09 HN1A HN1A H 0 0 N N N -1.473 -10.196 17.465 4.594 2.403 -0.003 HN1A O09 18 O09 HO2 HO2 H 0 1 N N N -2.697 -14.853 9.930 -7.164 0.806 0.000 HO2 O09 19 O09 H3 H3 H 0 1 N N N -0.621 -11.218 16.318 3.802 -2.093 -0.001 H3 O09 20 O09 HN3 HN3 H 0 1 N N N -3.053 -11.637 20.027 6.724 -0.329 -0.004 HN3 O09 21 O09 H4 H4 H 0 1 N N N 0.079 -12.580 14.391 1.416 -2.680 -0.003 H4 O09 22 O09 H6 H6 H 0 1 N N N 0.223 -14.616 13.236 -0.985 -2.024 -0.002 H6 O09 23 O09 H7 H7 H 0 1 N N N -1.977 -18.098 11.956 -3.646 1.340 0.891 H7 O09 24 O09 H7A H7A H 0 1 N N N -0.660 -18.070 10.733 -3.646 1.341 -0.889 H7A O09 25 O09 H9 H9 H 0 1 N N N -2.318 -15.821 15.811 0.393 1.487 0.002 H9 O09 26 O09 H10 H10 H 0 1 N N N -3.031 -14.444 17.758 2.779 2.071 0.009 H10 O09 27 # 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 O09 O3 C8 DOUB N N 1 O09 C8 O2 SING N N 2 O09 C8 C7 SING N N 3 O09 C7 O1 SING N N 4 O09 O1 N2 SING N N 5 O09 N2 C6 DOUB N N 6 O09 C6 C5 SING N E 7 O09 C5 C4 DOUB Y N 8 O09 C5 C9 SING Y N 9 O09 C4 C3 SING Y N 10 O09 C9 C10 DOUB Y N 11 O09 C3 C2 DOUB Y N 12 O09 C10 C2 SING Y N 13 O09 C2 C1 SING N N 14 O09 N1 C1 SING N N 15 O09 C1 N3 DOUB N N 16 O09 N1 HN1 SING N N 17 O09 N1 HN1A SING N N 18 O09 O2 HO2 SING N N 19 O09 C3 H3 SING N N 20 O09 N3 HN3 SING N N 21 O09 C4 H4 SING N N 22 O09 C6 H6 SING N N 23 O09 C7 H7 SING N N 24 O09 C7 H7A SING N N 25 O09 C9 H9 SING N N 26 O09 C10 H10 SING N N 27 # 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 O09 SMILES ACDLabs 11.02 "O=C(O)CO\N=C\c1ccc(C(=[N@H])N)cc1" O09 SMILES_CANONICAL CACTVS 3.352 "NC(=N)c1ccc(cc1)/C=N/OCC(O)=O" O09 SMILES CACTVS 3.352 "NC(=N)c1ccc(cc1)C=NOCC(O)=O" O09 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(/c1ccc(cc1)/C=N/OCC(=O)O)\N" O09 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C=NOCC(=O)O)C(=N)N" O09 InChI InChI 1.03 "InChI=1S/C10H11N3O3/c11-10(12)8-3-1-7(2-4-8)5-13-16-6-9(14)15/h1-5H,6H2,(H3,11,12)(H,14,15)/b13-5+" O09 InChIKey InChI 1.03 ZLBUXZJWFUDICQ-WLRTZDKTSA-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 O09 "SYSTEMATIC NAME" ACDLabs 11.02 "({[(E)-(4-carbamimidoylphenyl)methylidene]amino}oxy)acetic acid" O09 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[(E)-(4-carbamimidoylphenyl)methylideneamino]oxyethanoic 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 O09 "Create component" 2009-10-08 PDBJ O09 "Modify aromatic_flag" 2011-06-04 RCSB O09 "Modify descriptor" 2011-06-04 RCSB #