data_O15 # _chem_comp.id O15 _chem_comp.name "(E)-2-(4-carbamimidoylbenzylideneaminooxy)-2-methylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-13 _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 249.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O15 _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 3A80 _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 O15 C1 C1 C 0 1 N N N -2.176 -11.927 18.343 -5.268 -0.410 0.001 C1 O15 1 O15 N1 N1 N 0 1 N N N -2.871 -12.391 19.388 -5.599 -1.747 -0.000 N1 O15 2 O15 O1 O1 O 0 1 N N N 0.869 -17.079 13.411 2.528 0.679 0.000 O1 O15 3 O15 C2 C2 C 0 1 Y N N -1.740 -12.835 17.232 -3.846 0.002 0.000 C2 O15 4 O15 N2 N2 N 0 1 N N N 0.359 -16.242 14.358 1.168 0.286 -0.000 N2 O15 5 O15 O2 O2 O 0 1 N N N -1.128 -18.960 13.350 5.898 -0.733 -0.001 O2 O15 6 O15 C3 C3 C 0 1 Y N N -1.612 -14.211 17.449 -3.512 1.357 0.001 C3 O15 7 O15 N3 N3 N 0 1 N N N -1.864 -10.706 18.259 -6.207 0.493 -0.004 N3 O15 8 O15 O3 O3 O 0 1 N N N -0.131 -19.879 15.062 5.056 1.310 0.001 O3 O15 9 O15 C4 C4 C 0 1 Y N N -1.190 -15.035 16.391 -2.190 1.740 0.001 C4 O15 10 O15 C5 C5 C 0 1 Y N N -0.907 -14.461 15.146 -1.182 0.772 0.000 C5 O15 11 O15 C6 C6 C 0 1 N N N -0.432 -15.308 14.041 0.236 1.182 0.001 C6 O15 12 O15 C7 C7 C 0 1 N N N 1.238 -18.405 13.795 3.449 -0.414 -0.001 C7 O15 13 O15 C8 C8 C 0 1 N N N -0.046 -19.141 14.103 4.859 0.118 0.000 C8 O15 14 O15 C9 C9 C 0 1 N N N 2.122 -18.354 15.042 3.227 -1.269 1.248 C9 O15 15 O15 C10 C10 C 0 1 N N N 1.975 -19.074 12.641 3.227 -1.267 -1.250 C10 O15 16 O15 C11 C11 C 0 1 Y N N -1.013 -13.093 14.942 -1.517 -0.584 -0.001 C11 O15 17 O15 C12 C12 C 0 1 Y N N -1.435 -12.276 15.987 -2.840 -0.966 0.005 C12 O15 18 O15 HN1 HN1 H 0 1 N N N -3.152 -11.768 20.118 -4.899 -2.420 -0.001 HN1 O15 19 O15 HN1A HN1A H 0 0 N N N -3.110 -13.361 19.439 -6.530 -2.017 0.000 HN1A O15 20 O15 HO2 HO2 H 0 1 N N N -1.848 -19.470 13.702 6.783 -0.345 -0.000 HO2 O15 21 O15 H3 H3 H 0 1 N N N -1.835 -14.635 18.417 -4.291 2.105 0.001 H3 O15 22 O15 HN3 HN3 H 0 1 N N N -2.196 -10.180 19.042 -7.139 0.224 -0.007 HN3 O15 23 O15 H4 H4 H 0 1 N N N -1.085 -16.100 16.537 -1.931 2.789 0.001 H4 O15 24 O15 H6 H6 H 0 1 N N N -0.741 -15.142 13.019 0.495 2.231 0.001 H6 O15 25 O15 H9 H9 H 0 1 N N N 1.573 -17.868 15.862 2.207 -1.654 1.248 H9 O15 26 O15 H9A H9A H 0 1 N N N 2.395 -19.377 15.339 3.929 -2.103 1.247 H9A O15 27 O15 H9B H9B H 0 1 N N N 3.034 -17.780 14.821 3.385 -0.661 2.138 H9B O15 28 O15 H10 H10 H 0 1 N N N 2.262 -20.096 12.931 3.386 -0.658 -2.140 H10 O15 29 O15 H10A H10A H 0 0 N N N 1.317 -19.114 11.760 3.929 -2.101 -1.251 H10A O15 30 O15 H10B H10B H 0 0 N N N 2.878 -18.495 12.398 2.207 -1.652 -1.251 H10B O15 31 O15 H11 H11 H 0 1 N N N -0.770 -12.665 13.980 -0.739 -1.333 -0.001 H11 O15 32 O15 H12 H12 H 0 1 N N N -1.527 -11.211 15.836 -3.099 -2.014 0.004 H12 O15 33 # 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 O15 C10 C7 SING N N 1 O15 O2 C8 SING N N 2 O15 O1 C7 SING N N 3 O15 O1 N2 SING N N 4 O15 C7 C8 SING N N 5 O15 C7 C9 SING N N 6 O15 C6 N2 DOUB N N 7 O15 C6 C5 SING N N 8 O15 C8 O3 DOUB N N 9 O15 C11 C5 DOUB Y N 10 O15 C11 C12 SING Y N 11 O15 C5 C4 SING Y N 12 O15 C12 C2 DOUB Y N 13 O15 C4 C3 DOUB Y N 14 O15 C2 C3 SING Y N 15 O15 C2 C1 SING N E 16 O15 N3 C1 DOUB N N 17 O15 C1 N1 SING N N 18 O15 N1 HN1 SING N N 19 O15 N1 HN1A SING N N 20 O15 O2 HO2 SING N N 21 O15 C3 H3 SING N N 22 O15 N3 HN3 SING N N 23 O15 C4 H4 SING N N 24 O15 C6 H6 SING N N 25 O15 C9 H9 SING N N 26 O15 C9 H9A SING N N 27 O15 C9 H9B SING N N 28 O15 C10 H10 SING N N 29 O15 C10 H10A SING N N 30 O15 C10 H10B SING N N 31 O15 C11 H11 SING N N 32 O15 C12 H12 SING N N 33 # 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 O15 SMILES ACDLabs 11.02 "O=C(O)C(O\N=C\c1ccc(C(=[N@H])N)cc1)(C)C" O15 SMILES_CANONICAL CACTVS 3.352 "CC(C)(O/N=C/c1ccc(cc1)C(N)=N)C(O)=O" O15 SMILES CACTVS 3.352 "CC(C)(ON=Cc1ccc(cc1)C(N)=N)C(O)=O" O15 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(/c1ccc(cc1)/C=N/OC(C)(C)C(=O)O)\N" O15 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C(=O)O)ON=Cc1ccc(cc1)C(=N)N" O15 InChI InChI 1.03 "InChI=1S/C12H15N3O3/c1-12(2,11(16)17)18-15-7-8-3-5-9(6-4-8)10(13)14/h3-7H,1-2H3,(H3,13,14)(H,16,17)/b15-7+" O15 InChIKey InChI 1.03 XNCYVTKDNMFVND-VIZOYTHASA-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 O15 "SYSTEMATIC NAME" ACDLabs 11.02 "2-({[(E)-(4-carbamimidoylphenyl)methylidene]amino}oxy)-2-methylpropanoic acid" O15 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[(E)-(4-carbamimidoylphenyl)methylideneamino]oxy-2-methyl-propanoic 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 O15 "Create component" 2009-10-13 PDBJ O15 "Modify aromatic_flag" 2011-06-04 RCSB O15 "Modify descriptor" 2011-06-04 RCSB #