data_NK
# 
_chem_comp.id                                    NK 
_chem_comp.name                                  SALICYLALDEHYDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-14 
_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                        122.121 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NK 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_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 
NK OAH OAH O 0 1 N N N 28.790 29.320 28.595 -2.735 -0.725 -0.003 OAH NK 1  
NK CAD CAD C 0 1 N N N 28.629 30.437 29.045 -1.938 0.189  0.013  CAD NK 2  
NK CAA CAA C 0 1 Y N N 29.065 31.693 28.278 -0.498 -0.094 0.011  CAA NK 3  
NK CAC CAC C 0 1 Y N N 29.160 31.665 26.899 -0.039 -1.416 -0.011 CAC NK 4  
NK CAG CAG C 0 1 Y N N 29.550 32.798 26.197 1.313  -1.674 -0.013 CAG NK 5  
NK CAI CAI C 0 1 Y N N 29.848 33.969 26.887 2.225  -0.629 0.000  CAI NK 6  
NK CAE CAE C 0 1 Y N N 29.754 33.999 28.273 1.788  0.681  0.015  CAE NK 7  
NK CAB CAB C 0 1 Y N N 29.364 32.864 28.973 0.430  0.961  0.018  CAB NK 8  
NK OAF OAF O 0 1 N N N 29.275 32.898 30.319 -0.001 2.247  0.034  OAF NK 9  
NK HAD HAD H 0 1 N N N 28.165 30.550 30.014 -2.288 1.211  0.030  HAD NK 10 
NK HAC HAC H 0 1 N N N 28.929 30.756 26.364 -0.745 -2.234 -0.021 HAC NK 11 
NK HAG HAG H 0 1 N N N 29.622 32.770 25.120 1.666  -2.694 -0.026 HAG NK 12 
NK HAI HAI H 0 1 N N N 30.152 34.853 26.346 3.284  -0.841 -0.003 HAI NK 13 
NK HAE HAE H 0 1 N N N 29.985 34.908 28.808 2.505  1.488  0.025  HAE NK 14 
NK HAF HAF H 0 1 N N N 30.148 32.906 30.694 -0.089 2.523  -0.889 HAF NK 15 
# 
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 
NK OAH CAD DOUB N N 1  
NK CAD CAA SING N N 2  
NK CAD HAD SING N N 3  
NK CAA CAC SING Y N 4  
NK CAA CAB DOUB Y N 5  
NK CAC CAG DOUB Y N 6  
NK CAC HAC SING N N 7  
NK CAG CAI SING Y N 8  
NK CAG HAG SING N N 9  
NK CAI CAE DOUB Y N 10 
NK CAI HAI SING N N 11 
NK CAE CAB SING Y N 12 
NK CAE HAE SING N N 13 
NK CAB OAF SING N N 14 
NK OAF HAF SING N N 15 
# 
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 
NK SMILES           ACDLabs              10.04 O=Cc1ccccc1O                                   
NK SMILES_CANONICAL CACTVS               3.341 Oc1ccccc1C=O                                   
NK SMILES           CACTVS               3.341 Oc1ccccc1C=O                                   
NK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C=O)O"                             
NK SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C=O)O"                             
NK InChI            InChI                1.03  "InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H" 
NK InChIKey         InChI                1.03  SMQUZDBALVYZAC-UHFFFAOYSA-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 
NK "SYSTEMATIC NAME" ACDLabs              10.04 2-hydroxybenzaldehyde 
NK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-hydroxybenzaldehyde 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NK "Create component"  2005-11-14 RCSB 
NK "Modify descriptor" 2011-06-04 RCSB 
#