data_GB4
# 
_chem_comp.id                                    GB4 
_chem_comp.name                                  (2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 Cl2 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2,4-DICHLOROCINNAMYLHYDROXAMATE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-05 
_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                        232.063 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GB4 
_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 
GB4 O12  O12  O  0 1 N N N 34.846 27.400 11.170 -2.575 1.415  3.886  O12  GB4 1  
GB4 C11  C11  C  0 1 N N N 34.537 28.180 12.060 -2.654 0.233  3.568  C11  GB4 2  
GB4 N13  N13  N  0 1 N N N 34.427 27.721 13.314 -3.744 -0.576 3.771  N13  GB4 3  
GB4 O14  O14  O  0 1 N N N 34.513 26.342 13.578 -4.843 0.028  4.396  O14  GB4 4  
GB4 C10  C10  C  0 1 N N N 34.110 29.558 11.720 -1.540 -0.502 2.907  C10  GB4 5  
GB4 C9   C9   C  0 1 N N N 33.969 29.869 10.424 -0.385 0.131  2.610  C9   GB4 6  
GB4 C1   C1   C  0 1 Y N N 33.468 31.167 9.894  0.764  -0.484 1.955  C1   GB4 7  
GB4 C6   C6   C  0 1 Y N N 33.218 31.268 8.526  1.800  -1.079 2.676  C6   GB4 8  
GB4 CL8  CL8  CL 0 0 N N N 33.560 29.932 7.400  1.798  -1.130 4.404  CL8  GB4 9  
GB4 C5   C5   C  0 1 Y N N 32.726 32.418 7.946  2.878  -1.652 2.002  C5   GB4 10 
GB4 C2   C2   C  0 1 Y N N 33.166 32.271 10.700 0.807  -0.463 0.561  C2   GB4 11 
GB4 C3   C3   C  0 1 Y N N 32.659 33.439 10.114 1.885  -1.036 -0.112 C3   GB4 12 
GB4 C4   C4   C  0 1 Y N N 32.447 33.503 8.736  2.921  -1.631 0.608  C4   GB4 13 
GB4 CL7  CL7  CL 0 0 N N N 31.804 34.959 7.942  4.249  -2.343 -0.223 CL7  GB4 14 
GB4 HN13 HN13 H  0 0 N N N 34.283 28.363 14.067 -3.753 -1.549 3.487  HN13 GB4 15 
GB4 HO14 HO14 H  0 0 N N N 34.532 25.863 12.758 -5.373 0.269  3.617  HO14 GB4 16 
GB4 H10  H10  H  0 1 N N N 33.919 30.288 12.492 -1.696 -1.548 2.665  H10  GB4 17 
GB4 H9   H9   H  0 1 N N N 34.242 29.113 9.702  -0.285 1.193  2.852  H9   GB4 18 
GB4 H5   H5   H  0 1 N N N 32.562 32.464 6.879  3.687  -2.117 2.562  H5   GB4 19 
GB4 H2   H2   H  0 1 N N N 33.323 32.223 11.767 0.009  -0.003 -0.018 H2   GB4 20 
GB4 H3   H3   H  0 1 N N N 32.431 34.295 10.732 1.904  -1.015 -1.199 H3   GB4 21 
# 
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 
GB4 O12 C11  DOUB N N 1  
GB4 C11 C10  SING N N 2  
GB4 C11 N13  SING N N 3  
GB4 N13 O14  SING N N 4  
GB4 N13 HN13 SING N N 5  
GB4 O14 HO14 SING N N 6  
GB4 C10 C9   DOUB N E 7  
GB4 C10 H10  SING N N 8  
GB4 C9  C1   SING N N 9  
GB4 C9  H9   SING N N 10 
GB4 C1  C6   SING Y N 11 
GB4 C1  C2   DOUB Y N 12 
GB4 C6  CL8  SING N N 13 
GB4 C6  C5   DOUB Y N 14 
GB4 C5  C4   SING Y N 15 
GB4 C5  H5   SING N N 16 
GB4 C2  C3   SING Y N 17 
GB4 C2  H2   SING N N 18 
GB4 C3  C4   DOUB Y N 19 
GB4 C3  H3   SING N N 20 
GB4 C4  CL7  SING N N 21 
# 
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 
GB4 SMILES           ACDLabs              10.04 Clc1cc(Cl)ccc1/C=C/C(=O)NO                                                             
GB4 InChI            InChI                1.02b InChI=1/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+/f/h12H 
GB4 InChIKey         InChI                1.02b LHTLDFWBUPYUDR-HBKQKVCHDG                                                              
GB4 SMILES_CANONICAL CACTVS               3.341 ONC(=O)\C=C\c1ccc(Cl)cc1Cl                                                             
GB4 SMILES           CACTVS               3.341 ONC(=O)C=Cc1ccc(Cl)cc1Cl                                                               
GB4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1Cl)Cl)\C=C\C(=O)NO                                                           
GB4 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1Cl)Cl)C=CC(=O)NO                                                             
# 
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 
GB4 "SYSTEMATIC NAME" ACDLabs              10.04 (2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamide 
GB4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (E)-3-(2,4-dichlorophenyl)-N-hydroxy-prop-2-enamide 
# 
