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 
# 
