data_OX3
# 
_chem_comp.id                                    OX3 
_chem_comp.name                                  "4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-22 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        247.290 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OX3 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
OX3 C1   C1   C 0 1 Y N N -71.273 50.105 33.434 -0.945 6.406  3.366  C1   OX3 1  
OX3 O1   O1   O 0 1 N N N -71.287 51.431 33.798 -0.605 7.460  4.158  O1   OX3 2  
OX3 C2   C2   C 0 1 Y N N -71.791 49.095 34.332 -2.236 6.311  2.848  C2   OX3 3  
OX3 C3   C3   C 0 1 Y N N -71.769 47.722 33.939 -2.585 5.231  2.037  C3   OX3 4  
OX3 C4   C4   C 0 1 Y N N -71.237 47.352 32.661 -1.637 4.260  1.755  C4   OX3 5  
OX3 C5   C5   C 0 1 Y N N -70.731 48.347 31.779 -0.350 4.341  2.263  C5   OX3 6  
OX3 C6   C6   C 0 1 Y N N -70.747 49.722 32.162 -0.002 5.421  3.074  C6   OX3 7  
OX3 C7   C7   C 0 1 N N N -71.203 45.945 32.264 -2.005 3.120  0.899  C7   OX3 8  
OX3 N8   N8   N 0 1 N N N -70.038 45.307 32.232 -1.166 2.183  0.599  N8   OX3 9  
OX3 O9   O9   O 0 1 N N N -69.833 44.057 31.533 -1.810 1.250  -0.223 O9   OX3 10 
OX3 C10  C10  C 0 1 N N N -70.398 43.935 30.269 -0.922 0.262  -0.538 C10  OX3 11 
OX3 O10  O10  O 0 1 N N N -71.574 44.159 30.118 0.244  0.179  -0.175 O10  OX3 12 
OX3 C11  C11  C 0 1 N N N -69.567 43.552 29.090 -1.596 -0.748 -1.419 C11  OX3 13 
OX3 C12  C12  C 0 1 N N N -70.226 42.355 28.363 -2.277 -1.816 -0.562 C12  OX3 14 
OX3 C13  C13  C 0 1 N N N -69.373 41.980 27.127 -2.897 -2.917 -1.419 C13  OX3 15 
OX3 C14  C14  C 0 1 N N N -67.945 41.576 27.556 -1.875 -3.531 -2.372 C14  OX3 16 
OX3 C15  C15  C 0 1 N N N -67.277 42.759 28.283 -1.200 -2.467 -3.232 C15  OX3 17 
OX3 C16  C16  C 0 1 N N N -68.128 43.149 29.543 -0.576 -1.366 -2.379 C16  OX3 18 
OX3 HO1  HO1  H 0 1 N N N -71.290 51.500 34.746 -1.242 7.555  4.883  HO1  OX3 19 
OX3 H2   H2   H 0 1 N N N -72.192 49.378 35.294 -2.975 7.076  3.072  H2   OX3 20 
OX3 H3   H3   H 0 1 N N N -72.153 46.963 34.605 -3.594 5.168  1.638  H3   OX3 21 
OX3 H5   H5   H 0 1 N N N -70.333 48.061 30.816 0.392  3.579  2.041  H5   OX3 22 
OX3 H6   H6   H 0 1 N N N -70.361 50.474 31.489 1.006  5.489  3.474  H6   OX3 23 
OX3 H7   H7   H 0 1 N N N -72.115 45.430 32.000 -3.042 3.096  0.515  H7   OX3 24 
OX3 H11  H11  H 0 1 N N N -69.499 44.414 28.411 -2.356 -0.207 -1.997 H11  OX3 25 
OX3 H121 1H12 H 0 0 N N N -71.240 42.633 28.040 -3.053 -1.357 0.063  H121 OX3 26 
OX3 H122 2H12 H 0 0 N N N -70.286 41.495 29.046 -1.550 -2.261 0.130  H122 OX3 27 
OX3 H131 1H13 H 0 0 N N N -69.315 42.847 26.453 -3.732 -2.502 -1.998 H131 OX3 28 
OX3 H132 2H13 H 0 0 N N N -69.845 41.129 26.614 -3.314 -3.697 -0.773 H132 OX3 29 
OX3 H141 1H14 H 0 0 N N N -67.996 40.710 28.233 -1.115 -4.069 -1.794 H141 OX3 30 
OX3 H142 2H14 H 0 0 N N N -67.355 41.310 26.667 -2.368 -4.268 -3.016 H142 OX3 31 
OX3 H151 1H15 H 0 0 N N N -66.264 42.469 28.600 -0.428 -2.932 -3.856 H151 OX3 32 
OX3 H152 2H15 H 0 0 N N N -67.216 43.620 27.601 -1.938 -2.026 -3.913 H152 OX3 33 
OX3 H161 1H16 H 0 0 N N N -68.185 42.290 30.228 0.268  -1.779 -1.812 H161 OX3 34 
OX3 H162 2H16 H 0 0 N N N -67.654 43.996 30.060 -0.157 -0.589 -3.031 H162 OX3 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 
OX3 C1  C6   SING Y N 1  
OX3 C1  O1   SING N N 2  
OX3 C1  C2   DOUB Y N 3  
OX3 O1  HO1  SING N N 4  
OX3 C2  C3   SING Y N 5  
OX3 C2  H2   SING N N 6  
OX3 C3  C4   DOUB Y N 7  
OX3 C3  H3   SING N N 8  
OX3 C4  C5   SING Y N 9  
OX3 C4  C7   SING N N 10 
OX3 C5  C6   DOUB Y N 11 
OX3 C5  H5   SING N N 12 
OX3 C6  H6   SING N N 13 
OX3 C7  N8   DOUB N N 14 
OX3 C7  H7   SING N N 15 
OX3 N8  O9   SING N N 16 
OX3 O9  C10  SING N N 17 
OX3 C10 C11  SING N N 18 
OX3 C10 O10  DOUB N N 19 
OX3 C11 C12  SING N N 20 
OX3 C11 C16  SING N N 21 
OX3 C11 H11  SING N N 22 
OX3 C12 C13  SING N N 23 
OX3 C12 H121 SING N N 24 
OX3 C12 H122 SING N N 25 
OX3 C13 C14  SING N N 26 
OX3 C13 H131 SING N N 27 
OX3 C13 H132 SING N N 28 
OX3 C14 C15  SING N N 29 
OX3 C14 H141 SING N N 30 
OX3 C14 H142 SING N N 31 
OX3 C15 C16  SING N N 32 
OX3 C15 H151 SING N N 33 
OX3 C15 H152 SING N N 34 
OX3 C16 H161 SING N N 35 
OX3 C16 H162 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 
OX3 SMILES           ACDLabs              10.04 O=C(O\N=C\c1ccc(O)cc1)C2CCCCC2                                                                   
OX3 InChI            InChI                1.02b InChI=1/C14H17NO3/c16-13-8-6-11(7-9-13)10-15-18-14(17)12-4-2-1-3-5-12/h6-10,12,16H,1-5H2/b15-10+ 
OX3 InChIKey         InChI                1.02b YWZBYSBZDQWXGQ-XNTDXEJSBI                                                                        
OX3 SMILES_CANONICAL CACTVS               3.341 Oc1ccc(cc1)\C=N\OC(=O)C2CCCCC2                                                                   
OX3 SMILES           CACTVS               3.341 Oc1ccc(cc1)C=NOC(=O)C2CCCCC2                                                                     
OX3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C=NOC(=O)C2CCCCC2)O                                                                     
OX3 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C=NOC(=O)C2CCCCC2)O                                                                     
# 
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 
OX3 "SYSTEMATIC NAME" ACDLabs              10.04 "4-hydroxybenzaldehyde O-(cyclohexylcarbonyl)oxime"          
OX3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(4-hydroxyphenyl)methylideneamino] cyclohexanecarboxylate" 
# 
