data_O13 # _chem_comp.id O13 _chem_comp.name "(E)-4-((1-methylpiperidin-3-yloxyimino)methyl)benzimidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 N4 O" _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 260.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O13 _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 3A7Y _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 O13 O O O 0 1 N N N -0.474 -18.206 12.202 2.216 0.866 0.197 O O13 1 O13 C1 C1 C 0 1 N N N -2.182 -13.599 18.324 -5.543 -0.461 0.144 C1 O13 2 O13 N1 N1 N 0 1 N N N -1.782 -12.325 18.436 -6.497 0.097 -0.679 N1 O13 3 O13 C2 C2 C 0 1 Y N N -1.805 -14.379 17.097 -4.121 -0.079 -0.006 C2 O13 4 O13 N2 N2 N 0 1 N N N -0.904 -17.668 13.371 0.856 0.497 0.338 N2 O13 5 O13 C3 C3 C 0 1 Y N N -2.139 -15.727 16.969 -3.155 -0.645 0.828 C3 O13 6 O13 N3 N3 N 0 1 N N N -2.242 -19.817 10.297 4.208 -0.959 -0.727 N3 O13 7 O13 C4 C4 C 0 1 Y N N -1.778 -16.410 15.809 -1.832 -0.290 0.688 C4 O13 8 O13 N4 N4 N 0 1 N N N -2.865 -14.143 19.236 -5.893 -1.325 1.055 N4 O13 9 O13 C5 C5 C 0 1 Y N N -1.080 -15.756 14.794 -1.456 0.636 -0.289 C5 O13 10 O13 C6 C6 C 0 1 N N N -0.671 -16.451 13.561 -0.039 1.020 -0.435 C6 O13 11 O13 C7 C7 C 0 1 N N R -0.521 -19.620 12.049 3.094 0.211 1.115 C7 O13 12 O13 C8 C8 C 0 1 N N N 0.495 -20.059 10.987 4.345 1.068 1.325 C8 O13 13 O13 C9 C9 C 0 1 N N N 0.081 -19.527 9.623 5.086 1.212 -0.007 C9 O13 14 O13 C10 C10 C 0 1 N N N -1.269 -20.121 9.238 5.438 -0.178 -0.542 C10 O13 15 O13 C11 C11 C 0 1 N N N -3.551 -19.308 9.901 4.494 -2.248 -1.370 C11 O13 16 O13 C12 C12 C 0 1 N N N -1.954 -20.062 11.717 3.504 -1.150 0.547 C12 O13 17 O13 C13 C13 C 0 1 Y N N -0.733 -14.420 14.925 -2.424 1.201 -1.123 C13 O13 18 O13 C14 C14 C 0 1 Y N N -1.105 -13.734 16.079 -3.746 0.841 -0.986 C14 O13 19 O13 HN1 HN1 H 0 1 N N N -2.024 -11.795 19.248 -7.429 -0.154 -0.581 HN1 O13 20 O13 HN1A HN1A H 0 0 N N N -1.241 -11.905 17.707 -6.237 0.739 -1.357 HN1A O13 21 O13 H3 H3 H 0 1 N N N -2.671 -16.236 17.759 -3.445 -1.360 1.583 H3 O13 22 O13 H4 H4 H 0 1 N N N -2.040 -17.452 15.695 -1.084 -0.727 1.334 H4 O13 23 O13 HN4 HN4 H 0 1 N N N -3.044 -13.516 19.995 -6.825 -1.575 1.153 HN4 O13 24 O13 H6 H6 H 0 1 N N N -0.153 -15.893 12.795 0.250 1.739 -1.188 H6 O13 25 O13 H7 H7 H 0 1 N N N -0.241 -20.114 12.991 2.585 0.069 2.068 H7 O13 26 O13 H8 H8 H 0 1 N N N 0.534 -21.158 10.953 4.055 2.053 1.689 H8 O13 27 O13 H8A H8A H 0 1 N N N 1.488 -19.662 11.247 4.997 0.588 2.056 H8A O13 28 O13 H9 H9 H 0 1 N N N 0.835 -19.811 8.874 4.448 1.727 -0.725 H9 O13 29 O13 H9A H9A H 0 1 N N N 0.002 -18.431 9.665 6.000 1.786 0.145 H9A O13 30 O13 H10 H10 H 0 1 N N N -1.608 -19.684 8.287 6.088 -0.688 0.170 H10 O13 31 O13 H10A H10A H 0 0 N N N -1.175 -21.211 9.124 5.953 -0.080 -1.498 H10A O13 32 O13 H11 H11 H 0 1 N N N -4.162 -19.130 10.798 3.559 -2.774 -1.563 H11 O13 33 O13 H11A H11A H 0 0 N N N -3.426 -18.365 9.349 5.016 -2.077 -2.311 H11A O13 34 O13 H11B H11B H 0 0 N N N -4.052 -20.046 9.257 5.120 -2.851 -0.711 H11B O13 35 O13 H12 H12 H 0 1 N N N -2.662 -19.490 12.335 2.614 -1.758 0.382 H12 O13 36 O13 H12A H12A H 0 0 N N N -2.061 -21.136 11.929 4.162 -1.655 1.254 H12A O13 37 O13 H13 H13 H 0 1 N N N -0.182 -13.918 14.143 -2.134 1.916 -1.878 H13 O13 38 O13 H14 H14 H 0 1 N N N -0.848 -12.690 16.186 -4.494 1.278 -1.631 H14 O13 39 # 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 O13 C10 C9 SING N N 1 O13 C10 N3 SING N N 2 O13 C9 C8 SING N N 3 O13 C11 N3 SING N N 4 O13 N3 C12 SING N N 5 O13 C8 C7 SING N N 6 O13 C12 C7 SING N E 7 O13 C7 O SING N N 8 O13 O N2 SING N N 9 O13 N2 C6 DOUB N N 10 O13 C6 C5 SING N N 11 O13 C5 C13 DOUB Y N 12 O13 C5 C4 SING Y N 13 O13 C13 C14 SING Y N 14 O13 C4 C3 DOUB Y N 15 O13 C14 C2 DOUB Y N 16 O13 C3 C2 SING Y N 17 O13 C2 C1 SING N N 18 O13 C1 N1 SING N N 19 O13 C1 N4 DOUB N N 20 O13 N1 HN1 SING N N 21 O13 N1 HN1A SING N N 22 O13 C3 H3 SING N N 23 O13 C4 H4 SING N N 24 O13 N4 HN4 SING N N 25 O13 C6 H6 SING N N 26 O13 C7 H7 SING N N 27 O13 C8 H8 SING N N 28 O13 C8 H8A SING N N 29 O13 C9 H9 SING N N 30 O13 C9 H9A SING N N 31 O13 C10 H10 SING N N 32 O13 C10 H10A SING N N 33 O13 C11 H11 SING N N 34 O13 C11 H11A SING N N 35 O13 C11 H11B SING N N 36 O13 C12 H12 SING N N 37 O13 C12 H12A SING N N 38 O13 C13 H13 SING N N 39 O13 C14 H14 SING N N 40 # 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 O13 SMILES ACDLabs 11.02 "N(/OC1CCCN(C)C1)=C\c2ccc(C(=[N@H])N)cc2" O13 SMILES_CANONICAL CACTVS 3.352 "CN1CCC[C@H](C1)O\N=C\c2ccc(cc2)C(N)=N" O13 SMILES CACTVS 3.352 "CN1CCC[CH](C1)ON=Cc2ccc(cc2)C(N)=N" O13 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(/c1ccc(cc1)/C=N/O[C@@H]2CCCN(C2)C)\N" O13 SMILES "OpenEye OEToolkits" 1.7.0 "CN1CCCC(C1)ON=Cc2ccc(cc2)C(=N)N" O13 InChI InChI 1.03 "InChI=1S/C14H20N4O/c1-18-8-2-3-13(10-18)19-17-9-11-4-6-12(7-5-11)14(15)16/h4-7,9,13H,2-3,8,10H2,1H3,(H3,15,16)/b17-9+/t13-/m1/s1" O13 InChIKey InChI 1.03 GFIFKVKMSCQHRZ-LFMVTYOGSA-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 O13 "SYSTEMATIC NAME" ACDLabs 11.02 "4-[(E)-({[(3R)-1-methylpiperidin-3-yl]oxy}imino)methyl]benzenecarboximidamide" O13 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[(E)-[(3R)-1-methylpiperidin-3-yl]oxyiminomethyl]benzenecarboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O13 "Create component" 2009-10-08 PDBJ O13 "Modify aromatic_flag" 2011-06-04 RCSB O13 "Modify descriptor" 2011-06-04 RCSB #