data_O04 # _chem_comp.id O04 _chem_comp.name "(E)-4-((tetrahydro-2H-pyran-2-yloxyimino)methyl)benzimidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 N3 O2" _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 247.293 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O04 _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 3A7W _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 O04 C1 C1 C 0 1 N N N -2.171 -13.610 18.372 -5.317 0.704 0.108 C1 O04 1 O04 N1 N1 N 0 1 N N N -1.792 -12.326 18.446 -6.391 -0.128 -0.123 N1 O04 2 O04 O1 O1 O 0 1 N N N -0.417 -18.435 12.402 2.348 -1.089 -0.032 O1 O04 3 O04 C2 C2 C 0 1 Y N N -1.833 -14.412 17.149 -3.938 0.170 0.036 C2 O04 4 O04 N2 N2 N 0 1 N N N -0.753 -17.793 13.553 1.028 -0.580 0.042 N2 O04 5 O04 O2 O2 O 0 1 N N N 0.164 -20.696 11.960 3.744 0.513 -0.995 O2 O04 6 O04 C3 C3 C 0 1 Y N N -2.103 -15.785 17.069 -2.850 1.013 0.270 C3 O04 7 O04 N3 N3 N 0 1 N N N -2.807 -14.134 19.329 -5.514 1.962 0.384 N3 O04 8 O04 C4 C4 C 0 1 Y N N -1.774 -16.486 15.902 -1.567 0.517 0.203 C4 O04 9 O04 C5 C5 C 0 1 Y N N -1.171 -15.826 14.830 -1.355 -0.830 -0.098 C5 O04 10 O04 C6 C6 C 0 1 N N N -0.807 -16.539 13.586 0.020 -1.361 -0.175 C6 O04 11 O04 C7 C7 C 0 1 N N S -0.911 -19.773 12.230 3.362 -0.117 0.229 C7 O04 12 O04 C8 C8 C 0 1 N N N 0.995 -20.349 10.840 4.741 1.526 -0.842 C8 O04 13 O04 C9 C9 C 0 1 N N N 0.176 -19.789 9.672 6.015 0.905 -0.264 C9 O04 14 O04 C10 C10 C 0 1 N N N -1.306 -20.162 9.762 5.685 0.233 1.072 C10 O04 15 O04 C11 C11 C 0 1 N N N -1.943 -19.783 11.102 4.580 -0.805 0.851 C11 O04 16 O04 C12 C12 C 0 1 Y N N -0.896 -14.467 14.919 -2.444 -1.673 -0.332 C12 O04 17 O04 C13 C13 C 0 1 Y N N -1.224 -13.768 16.076 -3.726 -1.177 -0.260 C13 O04 18 O04 HN1 HN1 H 0 1 N N N -2.013 -11.785 19.258 -7.294 0.222 -0.080 HN1 O04 19 O04 HN1A HN1A H 0 0 N N N -1.288 -11.909 17.689 -6.243 -1.064 -0.329 HN1A O04 20 O04 H3 H3 H 0 1 N N N -2.561 -16.299 17.901 -3.015 2.055 0.503 H3 O04 21 O04 HN3 HN3 H 0 1 N N N -2.962 -13.486 20.075 -6.418 2.312 0.428 HN3 O04 22 O04 H4 H4 H 0 1 N N N -1.988 -17.542 15.831 -0.726 1.170 0.384 H4 O04 23 O04 H6 H6 H 0 1 N N N -0.585 -15.973 12.694 0.185 -2.402 -0.412 H6 O04 24 O04 H7 H7 H 0 1 N N N -1.391 -20.103 13.163 2.976 0.633 0.920 H7 O04 25 O04 H8 H8 H 0 1 N N N 1.522 -21.252 10.499 4.961 1.969 -1.814 H8 O04 26 O04 H8A H8A H 0 1 N N N 1.718 -19.585 11.161 4.374 2.298 -0.166 H8A O04 27 O04 H9 H9 H 0 1 N N N 0.582 -20.198 8.735 6.405 0.161 -0.959 H9 O04 28 O04 H9A H9A H 0 1 N N N 0.260 -18.692 9.682 6.761 1.683 -0.106 H9A O04 29 O04 H10 H10 H 0 1 N N N -1.844 -19.631 8.963 6.575 -0.260 1.463 H10 O04 30 O04 H10A H10A H 0 0 N N N -1.396 -21.251 9.634 5.341 0.985 1.783 H10A O04 31 O04 H11 H11 H 0 1 N N N -2.382 -18.778 11.014 4.300 -1.249 1.806 H11 O04 32 O04 H11A H11A H 0 0 N N N -2.725 -20.518 11.343 4.941 -1.583 0.178 H11A O04 33 O04 H12 H12 H 0 1 N N N -0.428 -13.954 14.091 -2.280 -2.715 -0.565 H12 O04 34 O04 H13 H13 H 0 1 N N N -1.003 -12.713 16.142 -4.568 -1.829 -0.441 H13 O04 35 # 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 O04 C9 C10 SING N N 1 O04 C9 C8 SING N N 2 O04 C10 C11 SING N N 3 O04 C8 O2 SING N N 4 O04 C11 C7 SING N N 5 O04 O2 C7 SING N N 6 O04 C7 O1 SING N E 7 O04 O1 N2 SING N N 8 O04 N2 C6 DOUB N N 9 O04 C6 C5 SING N N 10 O04 C5 C12 DOUB Y N 11 O04 C5 C4 SING Y N 12 O04 C12 C13 SING Y N 13 O04 C4 C3 DOUB Y N 14 O04 C13 C2 DOUB Y N 15 O04 C3 C2 SING Y N 16 O04 C2 C1 SING N N 17 O04 C1 N1 SING N N 18 O04 C1 N3 DOUB N N 19 O04 N1 HN1 SING N N 20 O04 N1 HN1A SING N N 21 O04 C3 H3 SING N N 22 O04 N3 HN3 SING N N 23 O04 C4 H4 SING N N 24 O04 C6 H6 SING N N 25 O04 C7 H7 SING N N 26 O04 C8 H8 SING N N 27 O04 C8 H8A SING N N 28 O04 C9 H9 SING N N 29 O04 C9 H9A SING N N 30 O04 C10 H10 SING N N 31 O04 C10 H10A SING N N 32 O04 C11 H11 SING N N 33 O04 C11 H11A SING N N 34 O04 C12 H12 SING N N 35 O04 C13 H13 SING N N 36 # 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 O04 SMILES ACDLabs 11.02 "N(/OC1OCCCC1)=C\c2ccc(C(=[N@H])N)cc2" O04 SMILES_CANONICAL CACTVS 3.352 "NC(=N)c1ccc(cc1)/C=N/O[C@H]2CCCCO2" O04 SMILES CACTVS 3.352 "NC(=N)c1ccc(cc1)C=NO[CH]2CCCCO2" O04 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(/c1ccc(cc1)/C=N/O[C@H]2CCCCO2)\N" O04 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C=NOC2CCCCO2)C(=N)N" O04 InChI InChI 1.03 "InChI=1S/C13H17N3O2/c14-13(15)11-6-4-10(5-7-11)9-16-18-12-3-1-2-8-17-12/h4-7,9,12H,1-3,8H2,(H3,14,15)/b16-9+/t12-/m0/s1" O04 InChIKey InChI 1.03 WEPKQSGLGGDMSU-RGZVIEDOSA-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 O04 "SYSTEMATIC NAME" ACDLabs 11.02 "4-[(E)-{[(2S)-tetrahydro-2H-pyran-2-yloxy]imino}methyl]benzenecarboximidamide" O04 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[(E)-[(2S)-oxan-2-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 O04 "Create component" 2009-10-08 PDBJ O04 "Modify aromatic_flag" 2011-06-04 RCSB O04 "Modify descriptor" 2011-06-04 RCSB #