data_SHA
# 
_chem_comp.id                                    SHA 
_chem_comp.name                                  "SALICYLHYDROXAMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        153.135 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SHA 
_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        1CK6 
_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 
SHA C1  C1  C 0 1 Y N N 12.073 21.890 31.114 0.151  0.005  -0.192 C1  SHA 1  
SHA C2  C2  C 0 1 Y N N 11.002 22.822 31.201 1.479  -0.008 -0.624 C2  SHA 2  
SHA C3  C3  C 0 1 Y N N 9.702  22.472 30.868 1.763  -0.010 -1.972 C3  SHA 3  
SHA C4  C4  C 0 1 Y N N 9.411  21.159 30.421 0.737  0.002  -2.903 C4  SHA 4  
SHA C5  C5  C 0 1 Y N N 10.431 20.210 30.321 -0.579 0.016  -2.489 C5  SHA 5  
SHA C6  C6  C 0 1 Y N N 11.756 20.556 30.665 -0.884 0.013  -1.136 C6  SHA 6  
SHA O6  O6  O 0 1 N N N 12.733 19.604 30.593 -2.177 0.026  -0.729 O6  SHA 7  
SHA C7  C7  C 0 1 N N N 13.443 22.378 31.494 -0.160 0.007  1.250  C7  SHA 8  
SHA O7  O7  O 0 1 N N N 14.396 21.566 31.690 -1.317 0.020  1.622  O7  SHA 9  
SHA N8  N8  N 0 1 N N N 13.702 23.668 31.629 0.838  -0.004 2.155  N8  SHA 10 
SHA O9  O9  O 0 1 N N N 14.986 24.065 31.990 0.539  -0.003 3.539  O9  SHA 11 
SHA H2  H2  H 0 1 N N N 11.186 23.855 31.539 2.283  -0.017 0.097  H2  SHA 12 
SHA H3  H3  H 0 1 N N N 8.906  23.231 30.957 2.791  -0.021 -2.305 H3  SHA 13 
SHA H4  H4  H 0 1 N N N 8.381  20.873 30.148 0.969  0.001  -3.957 H4  SHA 14 
SHA H5  H5  H 0 1 N N N 10.191 19.191 29.971 -1.374 0.026  -3.221 H5  SHA 15 
SHA HO6 HO6 H 0 1 N N N 12.524 18.725 30.297 -2.455 -0.896 -0.650 HO6 SHA 16 
SHA HN8 HN8 H 0 1 N N N 12.943 24.329 31.461 1.762  -0.014 1.858  HN8 SHA 17 
SHA HO9 HO9 H 0 1 N N N 15.172 24.991 32.087 1.385  -0.013 4.007  HO9 SHA 18 
# 
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 
SHA C1 C2  DOUB Y N 1  
SHA C1 C6  SING Y N 2  
SHA C1 C7  SING N N 3  
SHA C2 C3  SING Y N 4  
SHA C2 H2  SING N N 5  
SHA C3 C4  DOUB Y N 6  
SHA C3 H3  SING N N 7  
SHA C4 C5  SING Y N 8  
SHA C4 H4  SING N N 9  
SHA C5 C6  DOUB Y N 10 
SHA C5 H5  SING N N 11 
SHA C6 O6  SING N N 12 
SHA O6 HO6 SING N N 13 
SHA C7 O7  DOUB N N 14 
SHA C7 N8  SING N N 15 
SHA N8 O9  SING N N 16 
SHA N8 HN8 SING N N 17 
SHA O9 HO9 SING N N 18 
# 
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 
SHA SMILES           ACDLabs              10.04 O=C(c1ccccc1O)NO                                                     
SHA InChI            InChI                1.02b InChI=1/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)/f/h8H 
SHA InChIKey         InChI                1.02b HBROZNQEVUILML-FZOZFQFYCC                                            
SHA SMILES_CANONICAL CACTVS               3.341 ONC(=O)c1ccccc1O                                                     
SHA SMILES           CACTVS               3.341 ONC(=O)c1ccccc1O                                                     
SHA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)NO)O                                                 
SHA SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)NO)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 
SHA "SYSTEMATIC NAME" ACDLabs              10.04 N,2-dihydroxybenzamide 
SHA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N,2-dihydroxybenzamide 
# 
